16064040
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
9
9
9
9
9
9
9
8
8
7
7
7
7
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
3
4
5
6
7
8
8
9
10
10
10
11
11
11
12
12
13
13
13
14
14
14
15
15
16
16
16
17
17
17
18
18
19
19
19
20
20
21
21
22
23
23
24
24
25
26
27
27
28
28
28
28
30
30
31
31
31
32
32
33
33
34
34
34
35
35
35
36
36
37
37
37
38
38
39
39
40
40
42
42
43
43
44
41
45
45
45
46
46
46
21
62
29
14
17
19
15
20
22
22
26
25
29
31
15
16
47
21
48
18
49
50
18
51
52
53
54
20
55
56
57
58
59
60
23
24
61
25
27
26
63
30
32
29
33
34
35
36
37
64
65
66
40
67
38
39
71
72
73
68
69
70
41
74
75
76
77
42
78
43
79
41
80
44
46
44
45
81
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
2
1
2
1
1
1
1
1
1
1
1
1
1
2
1
2
1
1
1
1
1
1
1
2
1
1
1
1
1
1
2
1
1
1
2
1
1
1
1
14
10
15
16
47
3
1
15
11
14
21
48
3
1
1
5
255
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
4.5981
4.5981
3.5981
5.5981
2
2.366
3.366
12.3923
8.0622
12.3923
10.6603
9.7942
7.1962
12.3923
11.5263
13.3385
13.3385
13.9221
11.5263
10.6603
11.5263
9.7942
8.9282
8.0622
8.0622
8.9282
7.1962
6.3301
7.1962
7.1962
6.3301
6.3301
5.4641
6.8301
5.8301
6.3301
8.0622
4.5981
5.4641
5.4641
5.4641
3.732
4.5981
3.732
4.5981
2.866
12.4579
10.9893
13.0875
13.8759
13.8759
13.0875
14.383
14.383
11.9248
11.1278
10.4482
10.0497
10.9157
11.3142
8.9282
12.3923
8.9282
6.6401
5.7932
6.0201
6.3301
6.3671
5.5201
5.2932
6.2932
7.1401
7.3671
6.3301
8.3722
8.5991
7.7522
4.5981
6.001
4.9272
3.1951
4.5
-4.5
-3.5
-3.5
0
-1.366
0.366
1
-0.5
4
3
1.5
1
3
2.5
2.6953
4.3047
3.5
4.5
4
1.5
2.5
3
2.5
1.5
1
3
-0.5
0
4
1.5
2.5
-1
-1.366
0.366
4.5
4.5
-0.5
-2
3
4
-1
-2.5
-2
-3.5
-0.5
2.3835
2.19
2.1284
2.386
4.614
4.8716
3.0853
3.9147
4.975
4.975
4.5826
3.8923
1.6077
0.9174
3.62
0.38
0.38
2.0369
1.81
0.9631
1.88
0.676
0.903
0.056
-1.676
-1.903
-1.056
5.12
3.9631
4.81
5.0369
0.12
-2.31
2.69
-2.31
8
8
3
3
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
12
12
14
15
22
23
24
25
27
27
30
32
33
33
36
38
39
40
42
43
22
26
16
21
23
24
25
26
30
32
36
40
38
39
41
42
43
41
44
44
0
Compound
Canonicalized
5
2010.07.16
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
1040
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
12
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
1
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
6
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371F07FB1C00000000000000000000000000001600000003C788100000000005801D000001F00000800000E28E19A1E3FF093081200A8023777740082802931122009D8213874988A7072C09D919460086E8602D8C82798C8C08F80000200001000000000040000200000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methyl-phenyl)-6-[1-(hydroxymethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-pyridyl]-N,2-dimethyl-propanamide
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-[1-(hydroxymethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-pyridinyl]-N,2-dimethylpropanamide
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-[1-(hydroxymethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyridin-3-yl]-N,2-dimethylpropanamide
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoranyl-2-methyl-phenyl)-6-[1-(hydroxymethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyridin-3-yl]-N,2-dimethyl-propanamide
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methyl-phenyl)-6-(1-methylol-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-pyridyl]-N,2-dimethyl-propionamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C33H35F7N4O2/c1-19-12-23(34)7-8-24(19)25-16-29(44-11-10-43-9-5-6-26(43)28(44)18-45)41-17-27(25)42(4)30(46)31(2,3)20-13-21(32(35,36)37)15-22(14-20)33(38,39)40/h7-8,12-17,26,28,45H,5-6,9-11,18H2,1-4H3
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
ICNXJJCZHMBIDK-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
6.8
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
652.264824
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C33H35F7N4O2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
652.645422
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CC1=C(C=CC(=C1)F)C2=CC(=NC=C2N(C)C(=O)C(C)(C)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)N4CCN5CCCC5C4CO
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CC1=C(C=CC(=C1)F)C2=CC(=NC=C2N(C)C(=O)C(C)(C)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)N4CCN5CCCC5C4CO
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
59.9
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
652.264824
46
2
0
2
0
0
0
0
1
1