60187945 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 9 8 8 8 8 7 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 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 2 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 18 18 20 20 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 34 34 34 33 12 14 17 49 19 32 34 11 19 46 9 18 20 19 22 51 10 21 13 14 35 15 16 36 15 37 38 17 39 40 41 18 42 43 44 45 47 48 21 50 23 24 25 26 27 28 52 29 53 30 54 31 55 33 56 33 57 32 58 32 59 60 61 62 1 1 1 1 1 2 1 1 1 1 1 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 2 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 11 6 13 14 35 1 1 12 2 15 16 36 1 1 14 2 17 11 39 2 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 2 7.1962 8.9282 4.5981 2.613 6.3301 5.4641 5.4641 6.2731 5.9641 6.3301 6.3301 5.4641 7.1962 5.4641 6.3301 8.0622 5.4641 5.4641 4.6551 4.9641 4.5981 4.3763 3.732 4.5981 4.783 3.3818 2.866 3.732 4.1953 2.794 3.2008 2.866 3.0197 6.8671 6.8671 5.252 4.8535 7.7331 4.8535 5.252 6.5422 6.9407 8.4607 7.6636 6.8671 5.252 4.8535 9.4651 4.0654 6.001 3.732 5.135 5.3997 3.1296 2.3291 3.732 4.4474 2.1774 2.4533 3.2719 3.5861 7.3442 1.3442 2.3442 3.8442 -6.4307 3.8442 -1.6558 5.3442 -2.2436 -3.1946 2.8442 0.8442 2.3442 2.3442 1.3442 -0.1558 2.8442 -0.6558 4.3442 -2.2436 -3.1946 5.8442 -4.0036 5.3442 6.8442 -4.9172 -3.8991 5.8442 7.3442 -5.7262 -4.7081 -5.6217 6.8442 -7.3442 3.1542 0.5342 2.9268 2.2366 2.0342 1.4519 0.7616 -0.7384 -0.0481 3.3192 3.3192 4.1542 -0.0732 -0.7634 2.6542 -2.052 5.6542 4.7242 7.1542 -4.982 -3.3327 5.5342 7.9642 -6.2926 -4.6433 -7.5964 -7.9106 -7.092 8 8 8 8 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 9 10 11 12 14 20 22 22 23 23 24 25 26 27 28 29 30 31 9 20 10 21 6 16 17 21 24 25 26 27 28 29 30 31 33 33 32 32 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 631 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB90000000000000000000000000000016000000034608000000000000001D000001F00180800000C3CE19E0E3FC692C80600AA0334675400820C0431B20018D8A03E7C988F76A2C4B19B9770286ED613DBE827B0D0A10E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(4-fluorophenyl)-3-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-[4-(4-methoxyphenyl)triazol-1-yl]ethyl]tetrahydropyran-3-yl]urea IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(4-fluorophenyl)-3-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-[4-(4-methoxyphenyl)-1-triazolyl]ethyl]-3-oxanyl]urea IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(4-fluorophenyl)-3-[(2<I>R</I>,3<I>S</I>,6<I>S</I>)-2-(hydroxymethyl)-6-[2-[4-(4-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]urea IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(4-fluorophenyl)-3-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-[4-(4-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]urea IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(4-fluorophenyl)-3-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-[4-(4-methoxyphenyl)-1,2,3-triazol-1-yl]ethyl]oxan-3-yl]urea IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(4-fluorophenyl)-3-[(2R,3S,6S)-6-[2-[4-(4-methoxyphenyl)triazol-1-yl]ethyl]-2-methylol-tetrahydropyran-3-yl]urea InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H28FN5O4/c1-33-19-8-2-16(3-9-19)22-14-30(29-28-22)13-12-20-10-11-21(23(15-31)34-20)27-24(32)26-18-6-4-17(25)5-7-18/h2-9,14,20-21,23,31H,10-13,15H2,1H3,(H2,26,27,32)/t20-,21-,23-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KRKKQZQOOOXOMI-FUDKSRODSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 469.21253255 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H28FN5O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 469.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=C(C=C1)C2=CN(N=N2)CCC3CCC(C(O3)CO)NC(=O)NC4=CC=C(C=C4)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=C(C=C1)C2=CN(N=N2)CC[C@@H]3CC[C@@H]([C@@H](O3)CO)NC(=O)NC4=CC=C(C=C4)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 111 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 469.21253255 34 3 3 0 0 0 0 0 1 -1