3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-5-fluorobenzoic acid;4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-2-methoxybenzoic acid;5-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-pyridinyl]-2-fluorobenzoic acid;3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-pyridinyl]-2-methylbenzoic acid;3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-5-fluorobenzoic acid;4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-2-methoxybenzoic acid;molecular hydrogen

C145H105F21N12O32 — CID 159590895

IUPAC3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-5-fluorobenzoic acid;4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-2-methoxybenzoic acid;5-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-pyridinyl]-2-fluorobenzoic acid;3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-pyridinyl]-2-methylbenzoic acid;3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-5-fluorobenzoic acid;4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-2-methoxybenzoic acid;molecular hydrogen
SMILESCOc1cc(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2C(F)(F)F)ccc1C(=O)O.COc1cc(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2C)ccc1C(=O)O.Cc1c(C(=O)O)cccc1-c1cccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)n1.Cc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cc(F)cc(C(=O)O)c1.O=C(O)c1cc(-c2cccc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)n2)ccc1F.O=C(O)c1cc(F)cc(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2C(F)(F)F)c1.[H][H].[H][H]
InChIInChI=1S/C25H17F5N2O6.C25H20F2N2O6.C24H14F6N2O5.C24H17F3N2O5.C24H18F2N2O5.C23H15F3N2O5.2H2/c1-36-17-10-12(2-4-14(17)21(33)34)20-15(24(26,27)28)5-7-19(31-20)32-22(35)23(8-9-23)13-3-6-16-18(11-13)38-25(29,30)37-16;1-13-3-8-20(28-21(13)14-4-6-16(22(30)31)18(11-14)33-2)29-23(32)24(9-10-24)15-5-7-17-19(12-15)35-25(26,27)34-17;25-14-8-11(7-12(9-14)20(33)34)19-15(23(26,27)28)2-4-18(31-19)32-21(35)22(5-6-22)13-1-3-16-17(10-13)37-24(29,30)36-16;1-12-2-5-19(28-20(12)13-8-14(21(30)31)10-16(25)9-13)29-22(32)23(6-7-23)15-3-4-17-18(11-15)34-24(26,27)33-17;1-13-15(4-2-5-16(13)21(29)30)17-6-3-7-20(27-17)28-22(31)23(10-11-23)14-8-9-18-19(12-14)33-24(25,26)32-18;24-15-6-4-12(10-14(15)20(29)30)16-2-1-3-19(27-16)28-21(31)22(8-9-22)13-5-7-17-18(11-13)33-23(25,26)32-17;;/h2-7,10-11H,8-9H2,1H3,(H,33,34)(H,31,32,35);3-8,11-12H,9-10H2,1-2H3,(H,30,31)(H,28,29,32);1-4,7-10H,5-6H2,(H,33,34)(H,31,32,35);2-5,8-11H,6-7H2,1H3,(H,30,31)(H,28,29,32);2-9,12H,10-11H2,1H3,(H,29,30)(H,27,28,31);1-7,10-11H,8-9H2,(H,29,30)(H,27,28,31);2*1H
InChIKeyMKFLEIVXIZVFJI-UHFFFAOYSA-N
MW2926.44 g/mol
LogP30.52
Rot. Bonds32

About 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-5-fluorobenzoic acid;4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-2-methoxybenzoic acid;5-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-pyridinyl]-2-fluorobenzoic acid;3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-pyridinyl]-2-methylbenzoic acid;3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-5-fluorobenzoic acid;4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-2-methoxybenzoic acid;molecular hydrogen

3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-5-fluorobenzoic acid;4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-2-methoxybenzoic acid;5-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-pyridinyl]-2-fluorobenzoic acid;3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-pyridinyl]-2-methylbenzoic acid;3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-5-fluorobenzoic acid;4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-2-methoxybenzoic acid;molecular hydrogen (PubChem CID 159590895) has the molecular formula C145H105F21N12O32 and a molecular weight of 2926.44 g/mol. Its IUPAC name is 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-5-fluorobenzoic acid;4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-2-methoxybenzoic acid;5-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-pyridinyl]-2-fluorobenzoic acid;3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-pyridinyl]-2-methylbenzoic acid;3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-5-fluorobenzoic acid;4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-2-methoxybenzoic acid;molecular hydrogen.

Molecular Properties

Compound Name3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-5-fluorobenzoic acid;4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-2-methoxybenzoic acid;5-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-pyridinyl]-2-fluorobenzoic acid;3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-pyridinyl]-2-methylbenzoic acid;3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-5-fluorobenzoic acid;4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-2-methoxybenzoic acid;molecular hydrogen
PubChem CID159590895
Molecular FormulaC145H105F21N12O32
Molecular Weight2926.44 g/mol
Exact Mass2924.66
IUPAC Name3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-5-fluorobenzoic acid;4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-2-methoxybenzoic acid;5-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-pyridinyl]-2-fluorobenzoic acid;3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-pyridinyl]-2-methylbenzoic acid;3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-5-fluorobenzoic acid;4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-2-methoxybenzoic acid;molecular hydrogen
SMILESCOc1cc(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2C(F)(F)F)ccc1C(=O)O.COc1cc(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2C)ccc1C(=O)O.Cc1c(C(=O)O)cccc1-c1cccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)n1.Cc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cc(F)cc(C(=O)O)c1.O=C(O)c1cc(-c2cccc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)n2)ccc1F.O=C(O)c1cc(F)cc(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2C(F)(F)F)c1.[H][H].[H][H]
InChIInChI=1S/C25H17F5N2O6.C25H20F2N2O6.C24H14F6N2O5.C24H17F3N2O5.C24H18F2N2O5.C23H15F3N2O5.2H2/c1-36-17-10-12(2-4-14(17)21(33)34)20-15(24(26,27)28)5-7-19(31-20)32-22(35)23(8-9-23)13-3-6-16-18(11-13)38-25(29,30)37-16;1-13-3-8-20(28-21(13)14-4-6-16(22(30)31)18(11-14)33-2)29-23(32)24(9-10-24)15-5-7-17-19(12-15)35-25(26,27)34-17;25-14-8-11(7-12(9-14)20(33)34)19-15(23(26,27)28)2-4-18(31-19)32-21(35)22(5-6-22)13-1-3-16-17(10-13)37-24(29,30)36-16;1-12-2-5-19(28-20(12)13-8-14(21(30)31)10-16(25)9-13)29-22(32)23(6-7-23)15-3-4-17-18(11-15)34-24(26,27)33-17;1-13-15(4-2-5-16(13)21(29)30)17-6-3-7-20(27-17)28-22(31)23(10-11-23)14-8-9-18-19(12-14)33-24(25,26)32-18;24-15-6-4-12(10-14(15)20(29)30)16-2-1-3-19(27-16)28-21(31)22(8-9-22)13-5-7-17-18(11-13)33-23(25,26)32-17;;/h2-7,10-11H,8-9H2,1H3,(H,33,34)(H,31,32,35);3-8,11-12H,9-10H2,1-2H3,(H,30,31)(H,28,29,32);1-4,7-10H,5-6H2,(H,33,34)(H,31,32,35);2-5,8-11H,6-7H2,1H3,(H,30,31)(H,28,29,32);2-9,12H,10-11H2,1H3,(H,29,30)(H,27,28,31);1-7,10-11H,8-9H2,(H,29,30)(H,27,28,31);2*1H
InChIKeyMKFLEIVXIZVFJI-UHFFFAOYSA-N
XLogP30.52
TPSA604.96 Ų
H-Bond Donors12
H-Bond Acceptors32
Rotatable Bonds32
Heavy Atoms210
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002926.44
LogP ≤ 530.52
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1032

Analyze 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-5-fluorobenzoic acid;4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-2-methoxybenzoic acid;5-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-pyridinyl]-2-fluorobenzoic acid;3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-pyridinyl]-2-methylbenzoic acid;3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-5-fluorobenzoic acid;4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-2-methoxybenzoic acid;molecular hydrogen with MolForge

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Related Compounds

3-[[2-(3-Carboxy-5-fluorophenyl)-6-[[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpropanoyl]amino]pyridin-3-yl]methyl]-5-[6-[[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpropanoyl]amino]-3-methylpyridin-2-yl]-4-fluorobenzoic acid
CID 123810418
3-[6-[[2-(2,2-Difluoro-1,3-benzodioxol-5-yl)-2-methylpropanoyl]amino]-3-methyl-2-pyridinyl]-4-fluorobenzoic acid;3-[6-[[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpropanoyl]amino]-3-methyl-2-pyridinyl]-5-fluorobenzoic acid;ethane
CID 144746879
4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]-3-methylbenzoic acid;1-(1,3-benzodioxol-5-yl)-N-[6-[4-(hydroxymethyl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide;4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-2-fluorobenzoic acid
CID 157184589
N-[6-(cyclohexen-1-yl)-2-pyridinyl]-1-phenylcyclopropane-1-carboxamide;5-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-2-fluorobenzoic acid;3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-pyridinyl]-5-fluorobenzoic acid;4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-3-methylbenzoic acid;N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-[4-methoxy-3-(methoxymethyl)phenyl]cyclopropane-1-carboxamide;molecular hydrogen
CID 157253421
4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methyl-3-pyridinyl]benzamide;3-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methyl-3-pyridinyl]benzoic acid;1-(1,3-benzodioxol-5-yl)-N-[5-[3-(hydroxymethyl)phenyl]-6-methyl-3-pyridinyl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-(6-methyl-5-phenyl-3-pyridinyl)cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-pyridin-2-yl-N-[2-(trifluoromethyl)-4-pyridinyl]cyclopropane-1-carboxamide;molecular hydrogen
CID 157303137
4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-ethyl-2-pyridinyl]benzoic acid;4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]-2-methylbenzoic acid;N-[6-(4-ethylphenyl)-5-methyl-2-pyridinyl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide;1-(4-methoxyphenyl)-N-[5-methyl-6-(2-methylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide;molecular hydrogen
CID 157598470
4-[3-[[1-(2,2-Difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzamide;4-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoic acid;molecular hydrogen
CID 157628926
3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoic acid;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-(3-methylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide;methane
CID 157752217
N-(6-bromo-5-methyl-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;N-(6-chloro-5-methyl-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;bis(3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoic acid);3-(dihydroxymethyl)benzoic acid;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
CID 157758617
4-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzamide;4-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoic acid;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-(1-phenylisoquinolin-3-yl)cyclopropane-1-carboxamide;molecular hydrogen
CID 157788626
2-[3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoyl]oxyethyl-trimethylazanium;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[4-(hydroxymethyl)phenyl]isoquinolin-3-yl]cyclopropane-1-carboxamide;molecular hydrogen
CID 157793573
2-[6-(3-acetyl-4-chlorophenyl)-2-pyridinyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;3-[6-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoic acid;1-(1,3-benzodioxol-5-yl)-N-[6-[4-(hydroxymethyl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide;4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-2-fluorobenzoic acid;4-[6-[2-[1-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]-3-methylbenzoic acid;molecular hydrogen
CID 157802353

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-5-fluorobenzoic acid;4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-2-methoxybenzoic acid;5-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-pyridinyl]-2-fluorobenzoic acid;3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-pyridinyl]-2-methylbenzoic acid;3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-5-fluorobenzoic acid;4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-2-methoxybenzoic acid;molecular hydrogen?
The IUPAC name of 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-5-fluorobenzoic acid;4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-2-methoxybenzoic acid;5-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-pyridinyl]-2-fluorobenzoic acid;3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-pyridinyl]-2-methylbenzoic acid;3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-5-fluorobenzoic acid;4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-2-methoxybenzoic acid;molecular hydrogen (CID 159590895) is 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-5-fluorobenzoic acid;4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-2-methoxybenzoic acid;5-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-pyridinyl]-2-fluorobenzoic acid;3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-pyridinyl]-2-methylbenzoic acid;3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-5-fluorobenzoic acid;4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-2-methoxybenzoic acid;molecular hydrogen.
What is the SMILES notation for 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-5-fluorobenzoic acid;4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-2-methoxybenzoic acid;5-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-pyridinyl]-2-fluorobenzoic acid;3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-pyridinyl]-2-methylbenzoic acid;3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-5-fluorobenzoic acid;4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-2-methoxybenzoic acid;molecular hydrogen?
The canonical SMILES for 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-5-fluorobenzoic acid;4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-2-methoxybenzoic acid;5-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-pyridinyl]-2-fluorobenzoic acid;3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-pyridinyl]-2-methylbenzoic acid;3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-5-fluorobenzoic acid;4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-2-methoxybenzoic acid;molecular hydrogen is COc1cc(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2C(F)(F)F)ccc1C(=O)O.COc1cc(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2C)ccc1C(=O)O.Cc1c(C(=O)O)cccc1-c1cccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)n1.Cc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cc(F)cc(C(=O)O)c1.O=C(O)c1cc(-c2cccc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)n2)ccc1F.O=C(O)c1cc(F)cc(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2C(F)(F)F)c1.[H][H].[H][H].
What is the InChIKey of 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-5-fluorobenzoic acid;4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-2-methoxybenzoic acid;5-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-pyridinyl]-2-fluorobenzoic acid;3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-pyridinyl]-2-methylbenzoic acid;3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-5-fluorobenzoic acid;4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-2-methoxybenzoic acid;molecular hydrogen?
The InChIKey is MKFLEIVXIZVFJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F5N2O6.C25H20F2N2O6.C24H14F6N2O5.C24H17F3N2O5.C24H18F2N2O5.C23H15F3N2O5.2H2/c1-36-17-10-12(2-4-14(17)21(33)34)20-15(24(26,27)28)5-7-19(31-20)32-22(35)23(8-9-23)13-3-6-16-18(11-13)38-25(29,30)37-16;1-13-3-8-20(28-21(13)14-4-6-16(22(30)31)18(11-14)33-2)29-23(32)24(9-10-24)15-5-7-17-19(12-15)35-25(26,27)34-17;25-14-8-11(7-12(9-14)20(33)34)19-15(23(26,27)28)2-4-18(31-19)32-21(35)22(5-6-22)13-1-3-16-17(10-13)37-24(29,30)36-16;1-12-2-5-19(28-20(12)13-8-14(21(30)31)10-16(25)9-13)29-22(32)23(6-7-23)15-3-4-17-18(11-15)34-24(26,27)33-17;1-13-15(4-2-5-16(13)21(29)30)17-6-3-7-20(27-17)28-22(31)23(10-11-23)14-8-9-18-19(12-14)33-24(25,26)32-18;24-15-6-4-12(10-14(15)20(29)30)16-2-1-3-19(27-16)28-21(31)22(8-9-22)13-5-7-17-18(11-13)33-23(25,26)32-17;;/h2-7,10-11H,8-9H2,1H3,(H,33,34)(H,31,32,35);3-8,11-12H,9-10H2,1-2H3,(H,30,31)(H,28,29,32);1-4,7-10H,5-6H2,(H,33,34)(H,31,32,35);2-5,8-11H,6-7H2,1H3,(H,30,31)(H,28,29,32);2-9,12H,10-11H2,1H3,(H,29,30)(H,27,28,31);1-7,10-11H,8-9H2,(H,29,30)(H,27,28,31);2*1H.
What are the key properties of 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-5-fluorobenzoic acid;4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-2-methoxybenzoic acid;5-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-pyridinyl]-2-fluorobenzoic acid;3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-pyridinyl]-2-methylbenzoic acid;3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-5-fluorobenzoic acid;4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-2-methoxybenzoic acid;molecular hydrogen?
3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-5-fluorobenzoic acid;4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-2-methoxybenzoic acid;5-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-pyridinyl]-2-fluorobenzoic acid;3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-pyridinyl]-2-methylbenzoic acid;3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-5-fluorobenzoic acid;4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-2-methoxybenzoic acid;molecular hydrogen has a molecular weight of 2926.44 g/mol, XLogP of 30.52, 32 rotatable bonds, 12 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-5-fluorobenzoic acid;4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-2-methoxybenzoic acid;5-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-pyridinyl]-2-fluorobenzoic acid;3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-pyridinyl]-2-methylbenzoic acid;3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-5-fluorobenzoic acid;4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-(trifluoromethyl)-2-pyridinyl]-2-methoxybenzoic acid;molecular hydrogen is sourced from PubChem (CID 159590895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).