1-(4-chloro-3-phenylmethoxyphenyl)-N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfinylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide;4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-2-fluorobenzoic acid;4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-pyridinyl]benzoic acid;4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-pyridinyl]-2-methoxybenzoic acid;4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-2-fluorobenzoic acid;5-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-2-fluorobenzoic acid;molecular hydrogen;hydrate

C152H127ClF19N13O31S — CID 158890964

IUPAC1-(4-chloro-3-phenylmethoxyphenyl)-N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfinylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide;4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-2-fluorobenzoic acid;4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-pyridinyl]benzoic acid;4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-pyridinyl]-2-methoxybenzoic acid;4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-2-fluorobenzoic acid;5-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-2-fluorobenzoic acid;molecular hydrogen;hydrate
SMILESCOc1cc(-c2cccc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)n2)ccc1C(=O)O.Cc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1ccc(C(=O)O)c(F)c1.O.O=C(Nc1cccc(-c2ccc(S(=O)N3CCC[C@@H]3CO)cc2)n1)C1(c2ccc(Cl)c(OCc3ccccc3)c2)CC1.O=C(O)c1cc(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2C(F)(F)F)ccc1F.O=C(O)c1ccc(-c2cccc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)n2)cc1.O=C(O)c1ccc(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2C(F)(F)F)cc1F.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C33H32ClN3O4S.2C24H14F6N2O5.C24H17F3N2O5.C24H18F2N2O6.C23H16F2N2O5.H2O.7H2/c34-28-16-13-25(20-30(28)41-22-23-6-2-1-3-7-23)33(17-18-33)32(39)36-31-10-4-9-29(35-31)24-11-14-27(15-12-24)42(40)37-19-5-8-26(37)21-38;25-15-4-1-11(9-13(15)20(33)34)19-14(23(26,27)28)3-6-18(31-19)32-21(35)22(7-8-22)12-2-5-16-17(10-12)37-24(29,30)36-16;25-15-9-11(1-3-13(15)20(33)34)19-14(23(26,27)28)4-6-18(31-19)32-21(35)22(7-8-22)12-2-5-16-17(10-12)37-24(29,30)36-16;1-12-2-7-19(28-20(12)13-3-5-15(21(30)31)16(25)10-13)29-22(32)23(8-9-23)14-4-6-17-18(11-14)34-24(26,27)33-17;1-32-18-11-13(5-7-15(18)21(29)30)16-3-2-4-20(27-16)28-22(31)23(9-10-23)14-6-8-17-19(12-14)34-24(25,26)33-17;24-23(25)31-17-9-8-15(12-18(17)32-23)22(10-11-22)21(30)27-19-3-1-2-16(26-19)13-4-6-14(7-5-13)20(28)29;;;;;;;;/h1-4,6-7,9-16,20,26,38H,5,8,17-19,21-22H2,(H,35,36,39);2*1-6,9-10H,7-8H2,(H,33,34)(H,31,32,35);2-7,10-11H,8-9H2,1H3,(H,30,31)(H,28,29,32);2-8,11-12H,9-10H2,1H3,(H,29,30)(H,27,28,31);1-9,12H,10-11H2,(H,28,29)(H,26,27,30);1H2;7*1H/t26-,42?;;;;;;;;;;;;;/m1............./s1
InChIKeyMBWSVORTZBFIEN-QMBRREHHSA-N
MW3060.23 g/mol
LogP31.99
Rot. Bonds36

About 1-(4-chloro-3-phenylmethoxyphenyl)-N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfinylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide;4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-2-fluorobenzoic acid;4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-pyridinyl]benzoic acid;4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-pyridinyl]-2-methoxybenzoic acid;4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-2-fluorobenzoic acid;5-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-2-fluorobenzoic acid;molecular hydrogen;hydrate

1-(4-chloro-3-phenylmethoxyphenyl)-N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfinylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide;4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-2-fluorobenzoic acid;4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-pyridinyl]benzoic acid;4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-pyridinyl]-2-methoxybenzoic acid;4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-2-fluorobenzoic acid;5-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-2-fluorobenzoic acid;molecular hydrogen;hydrate (PubChem CID 158890964) has the molecular formula C152H127ClF19N13O31S and a molecular weight of 3060.23 g/mol. Its IUPAC name is 1-(4-chloro-3-phenylmethoxyphenyl)-N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfinylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide;4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-2-fluorobenzoic acid;4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-pyridinyl]benzoic acid;4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-pyridinyl]-2-methoxybenzoic acid;4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-2-fluorobenzoic acid;5-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-2-fluorobenzoic acid;molecular hydrogen;hydrate.

Molecular Properties

Compound Name1-(4-chloro-3-phenylmethoxyphenyl)-N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfinylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide;4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-2-fluorobenzoic acid;4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-pyridinyl]benzoic acid;4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-pyridinyl]-2-methoxybenzoic acid;4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-2-fluorobenzoic acid;5-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-2-fluorobenzoic acid;molecular hydrogen;hydrate
PubChem CID158890964
Molecular FormulaC152H127ClF19N13O31S
Molecular Weight3060.23 g/mol
Exact Mass3057.79
IUPAC Name1-(4-chloro-3-phenylmethoxyphenyl)-N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfinylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide;4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-2-fluorobenzoic acid;4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-pyridinyl]benzoic acid;4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-pyridinyl]-2-methoxybenzoic acid;4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-2-fluorobenzoic acid;5-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-2-fluorobenzoic acid;molecular hydrogen;hydrate
SMILESCOc1cc(-c2cccc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)n2)ccc1C(=O)O.Cc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1ccc(C(=O)O)c(F)c1.O.O=C(Nc1cccc(-c2ccc(S(=O)N3CCC[C@@H]3CO)cc2)n1)C1(c2ccc(Cl)c(OCc3ccccc3)c2)CC1.O=C(O)c1cc(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2C(F)(F)F)ccc1F.O=C(O)c1ccc(-c2cccc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)n2)cc1.O=C(O)c1ccc(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2C(F)(F)F)cc1F.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C33H32ClN3O4S.2C24H14F6N2O5.C24H17F3N2O5.C24H18F2N2O6.C23H16F2N2O5.H2O.7H2/c34-28-16-13-25(20-30(28)41-22-23-6-2-1-3-7-23)33(17-18-33)32(39)36-31-10-4-9-29(35-31)24-11-14-27(15-12-24)42(40)37-19-5-8-26(37)21-38;25-15-4-1-11(9-13(15)20(33)34)19-14(23(26,27)28)3-6-18(31-19)32-21(35)22(7-8-22)12-2-5-16-17(10-12)37-24(29,30)36-16;25-15-9-11(1-3-13(15)20(33)34)19-14(23(26,27)28)4-6-18(31-19)32-21(35)22(7-8-22)12-2-5-16-17(10-12)37-24(29,30)36-16;1-12-2-7-19(28-20(12)13-3-5-15(21(30)31)16(25)10-13)29-22(32)23(8-9-23)14-4-6-17-18(11-14)34-24(26,27)33-17;1-32-18-11-13(5-7-15(18)21(29)30)16-3-2-4-20(27-16)28-22(31)23(9-10-23)14-6-8-17-19(12-14)34-24(25,26)33-17;24-23(25)31-17-9-8-15(12-18(17)32-23)22(10-11-22)21(30)27-19-3-1-2-16(26-19)13-4-6-14(7-5-13)20(28)29;;;;;;;;/h1-4,6-7,9-16,20,26,38H,5,8,17-19,21-22H2,(H,35,36,39);2*1-6,9-10H,7-8H2,(H,33,34)(H,31,32,35);2-7,10-11H,8-9H2,1H3,(H,30,31)(H,28,29,32);2-8,11-12H,9-10H2,1H3,(H,29,30)(H,27,28,31);1-9,12H,10-11H2,(H,28,29)(H,26,27,30);1H2;7*1H/t26-,42?;;;;;;;;;;;;;/m1............./s1
InChIKeyMBWSVORTZBFIEN-QMBRREHHSA-N
XLogP31.99
TPSA621.24 Ų
H-Bond Donors12
H-Bond Acceptors31
Rotatable Bonds36
Heavy Atoms217
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003060.23
LogP ≤ 531.99
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1031

Analyze 1-(4-chloro-3-phenylmethoxyphenyl)-N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfinylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide;4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-2-fluorobenzoic acid;4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-pyridinyl]benzoic acid;4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-pyridinyl]-2-methoxybenzoic acid;4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-2-fluorobenzoic acid;5-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-2-fluorobenzoic acid;molecular hydrogen;hydrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-phenylmethoxyphenyl)-N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfinylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide;4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-2-fluorobenzoic acid;4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-pyridinyl]benzoic acid;4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-pyridinyl]-2-methoxybenzoic acid;4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-2-fluorobenzoic acid;5-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-2-fluorobenzoic acid;molecular hydrogen;hydrate?
The IUPAC name of 1-(4-chloro-3-phenylmethoxyphenyl)-N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfinylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide;4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-2-fluorobenzoic acid;4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-pyridinyl]benzoic acid;4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-pyridinyl]-2-methoxybenzoic acid;4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-2-fluorobenzoic acid;5-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-2-fluorobenzoic acid;molecular hydrogen;hydrate (CID 158890964) is 1-(4-chloro-3-phenylmethoxyphenyl)-N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfinylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide;4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-2-fluorobenzoic acid;4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-pyridinyl]benzoic acid;4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-pyridinyl]-2-methoxybenzoic acid;4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-2-fluorobenzoic acid;5-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-2-fluorobenzoic acid;molecular hydrogen;hydrate.
What is the SMILES notation for 1-(4-chloro-3-phenylmethoxyphenyl)-N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfinylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide;4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-2-fluorobenzoic acid;4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-pyridinyl]benzoic acid;4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-pyridinyl]-2-methoxybenzoic acid;4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-2-fluorobenzoic acid;5-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-2-fluorobenzoic acid;molecular hydrogen;hydrate?
The canonical SMILES for 1-(4-chloro-3-phenylmethoxyphenyl)-N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfinylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide;4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-2-fluorobenzoic acid;4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-pyridinyl]benzoic acid;4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-pyridinyl]-2-methoxybenzoic acid;4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-2-fluorobenzoic acid;5-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-2-fluorobenzoic acid;molecular hydrogen;hydrate is COc1cc(-c2cccc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)n2)ccc1C(=O)O.Cc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1ccc(C(=O)O)c(F)c1.O.O=C(Nc1cccc(-c2ccc(S(=O)N3CCC[C@@H]3CO)cc2)n1)C1(c2ccc(Cl)c(OCc3ccccc3)c2)CC1.O=C(O)c1cc(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2C(F)(F)F)ccc1F.O=C(O)c1ccc(-c2cccc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)n2)cc1.O=C(O)c1ccc(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2C(F)(F)F)cc1F.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of 1-(4-chloro-3-phenylmethoxyphenyl)-N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfinylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide;4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-2-fluorobenzoic acid;4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-pyridinyl]benzoic acid;4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-pyridinyl]-2-methoxybenzoic acid;4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-2-fluorobenzoic acid;5-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-2-fluorobenzoic acid;molecular hydrogen;hydrate?
The InChIKey is MBWSVORTZBFIEN-QMBRREHHSA-N. The full InChI is InChI=1S/C33H32ClN3O4S.2C24H14F6N2O5.C24H17F3N2O5.C24H18F2N2O6.C23H16F2N2O5.H2O.7H2/c34-28-16-13-25(20-30(28)41-22-23-6-2-1-3-7-23)33(17-18-33)32(39)36-31-10-4-9-29(35-31)24-11-14-27(15-12-24)42(40)37-19-5-8-26(37)21-38;25-15-4-1-11(9-13(15)20(33)34)19-14(23(26,27)28)3-6-18(31-19)32-21(35)22(7-8-22)12-2-5-16-17(10-12)37-24(29,30)36-16;25-15-9-11(1-3-13(15)20(33)34)19-14(23(26,27)28)4-6-18(31-19)32-21(35)22(7-8-22)12-2-5-16-17(10-12)37-24(29,30)36-16;1-12-2-7-19(28-20(12)13-3-5-15(21(30)31)16(25)10-13)29-22(32)23(8-9-23)14-4-6-17-18(11-14)34-24(26,27)33-17;1-32-18-11-13(5-7-15(18)21(29)30)16-3-2-4-20(27-16)28-22(31)23(9-10-23)14-6-8-17-19(12-14)34-24(25,26)33-17;24-23(25)31-17-9-8-15(12-18(17)32-23)22(10-11-22)21(30)27-19-3-1-2-16(26-19)13-4-6-14(7-5-13)20(28)29;;;;;;;;/h1-4,6-7,9-16,20,26,38H,5,8,17-19,21-22H2,(H,35,36,39);2*1-6,9-10H,7-8H2,(H,33,34)(H,31,32,35);2-7,10-11H,8-9H2,1H3,(H,30,31)(H,28,29,32);2-8,11-12H,9-10H2,1H3,(H,29,30)(H,27,28,31);1-9,12H,10-11H2,(H,28,29)(H,26,27,30);1H2;7*1H/t26-,42?;;;;;;;;;;;;;/m1............./s1.
What are the key properties of 1-(4-chloro-3-phenylmethoxyphenyl)-N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfinylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide;4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-2-fluorobenzoic acid;4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-pyridinyl]benzoic acid;4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-pyridinyl]-2-methoxybenzoic acid;4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-2-fluorobenzoic acid;5-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-2-fluorobenzoic acid;molecular hydrogen;hydrate?
1-(4-chloro-3-phenylmethoxyphenyl)-N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfinylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide;4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-2-fluorobenzoic acid;4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-pyridinyl]benzoic acid;4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-pyridinyl]-2-methoxybenzoic acid;4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-2-fluorobenzoic acid;5-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-2-fluorobenzoic acid;molecular hydrogen;hydrate has a molecular weight of 3060.23 g/mol, XLogP of 31.99, 36 rotatable bonds, 12 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-phenylmethoxyphenyl)-N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfinylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide;4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-2-fluorobenzoic acid;4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-pyridinyl]benzoic acid;4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-pyridinyl]-2-methoxybenzoic acid;4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-2-fluorobenzoic acid;5-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-2-fluorobenzoic acid;molecular hydrogen;hydrate is sourced from PubChem (CID 158890964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).