11626560
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6.8671
3.403
6.8671
4.269
7.5837
10.5673
7.0837
3.403
2.5369
8.5782
9.166
8.985
9.9795
10.1605
6.9146
6.001
6.1056
5.135
5.135
4.269
4.269
5.135
3.403
5.135
6.001
6.001
4.269
6.001
4.269
5.135
8.3261
9.0282
8.3834
8.6088
9.3369
10.5367
9.8086
10.1173
10.7621
11.1839
7.0435
5.6448
5.672
4.269
5.135
5.691
6.538
6.311
3.732
2
2.5369
5.135
1.8512
1.8512
3.8512
0.3512
-2.9852
-2.6716
-3.8512
-2.1488
-0.6488
-2.8807
-3.6897
-1.9671
-1.8626
-3.5852
-2.242
-2.6488
-3.6433
-2.1488
-1.1488
-2.6488
-0.6488
0.8512
-1.1488
1.8512
0.3512
2.3512
2.3512
3.3512
3.3512
3.8512
-3.4471
-1.3486
-1.8171
-3.9615
-4.2857
-1.5908
-1.2666
-4.2036
-3.7351
-2.6068
-1.6356
-4.0582
-0.8388
-3.2688
0.2312
-0.1857
0.0412
0.8882
3.6612
-0.9588
-0.0288
4.4712
8
8
8
8
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8
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8
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5
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5
5
7
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0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
558
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
6
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
2
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
5
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E07BA1000600000000000000000000000001600000003C588000000000000001F000001F02180000000C3EE19A2E3FB692C81400A20232676404928C2931E52018D8A02F4E988E26E2C5F3DB87BC28E4D813D8E827B0D0A20E80000000008100000000000001020000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
3-[(1R)-1-(2,6-dichloro-3-fluoro-phenyl)ethoxy]-5-[1-(4-piperidyl)pyrazol-4-yl]pyridin-2-amine
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(4-piperidinyl)-4-pyrazolyl]-2-pyridinamine
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
3-[(1R)-1-[2,6-bis(chloranyl)-3-fluoranyl-phenyl]ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
[3-[(1R)-1-(2,6-dichloro-3-fluoro-phenyl)ethoxy]-5-[1-(4-piperidyl)pyrazol-4-yl]-2-pyridyl]amine
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m1/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
KTEIFNKAUNYNJU-GFCCVEGCSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
3.7
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
449.118544
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C21H22Cl2FN5O
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
450.336683
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CC(C1=C(C=CC(=C1Cl)F)Cl)OC2=C(N=CC(=C2)C3=CN(N=C3)C4CCNCC4)N
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
C[C@H](C1=C(C=CC(=C1Cl)F)Cl)OC2=C(N=CC(=C2)C3=CN(N=C3)C4CCNCC4)N
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
78
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
449.118544
30
1
1
0
0
0
0
0
1
2