3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-5-fluorobenzoic acid;3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-pyridinyl]benzoic 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

C120H84F18N10O26 — CID 158898690

About 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-5-fluorobenzoic acid;3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-pyridinyl]benzoic 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;3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-pyridinyl]benzoic 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 158898690) has the molecular formula C120H84F18N10O26 and a molecular weight of 2424.00 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;3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-pyridinyl]benzoic 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 Name: 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-5-fluorobenzoic acid;3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-pyridinyl]benzoic 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: 158898690
• Molecular Formula: C120H84F18N10O26
• Molecular Weight: 2424.00 g/mol
• Exact Mass: 2422.53
• IUPAC Name: 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-5-fluorobenzoic acid;3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-pyridinyl]benzoic 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
• SMILES: COc1cc(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2C(F)(F)F)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(F)cc(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2C(F)(F)F)c1.O=C(O)c1cccc(-c2cccc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)n2)c1.[H][H]
• InChI: InChI=1S/C25H17F5N2O6.C24H14F6N2O5.C24H17F3N2O5.C24H18F2N2O5.C23H16F2N2O5.H2/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;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;24-23(25)31-17-8-7-15(12-18(17)32-23)22(9-10-22)21(30)27-19-6-2-5-16(26-19)13-3-1-4-14(11-13)20(28)29;/h2-7,10-11H,8-9H2,1H3,(H,33,34)(H,31,32,35);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);1-8,11-12H,9-10H2,(H,28,29)(H,26,27,30);1H
• InChIKey: JFDRIZJPVMXCBM-UHFFFAOYSA-N
• XLogP: 25.38
• TPSA: 497.98 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 26
• Rotatable Bonds: 26
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2424.00
LogP ≤ 5	25.38
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	26

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;3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-pyridinyl]benzoic 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;3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-pyridinyl]benzoic 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 158898690) is 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-5-fluorobenzoic acid;3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-pyridinyl]benzoic 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;3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-pyridinyl]benzoic 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;3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-pyridinyl]benzoic 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.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(F)cc(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2C(F)(F)F)c1.O=C(O)c1cccc(-c2cccc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)n2)c1.[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;3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-pyridinyl]benzoic 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 JFDRIZJPVMXCBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F5N2O6.C24H14F6N2O5.C24H17F3N2O5.C24H18F2N2O5.C23H16F2N2O5.H2/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;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;24-23(25)31-17-8-7-15(12-18(17)32-23)22(9-10-22)21(30)27-19-6-2-5-16(26-19)13-3-1-4-14(11-13)20(28)29;/h2-7,10-11H,8-9H2,1H3,(H,33,34)(H,31,32,35);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);1-8,11-12H,9-10H2,(H,28,29)(H,26,27,30);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;3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-pyridinyl]benzoic 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;3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-pyridinyl]benzoic 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 2424.00 g/mol, XLogP of 25.38, 26 rotatable bonds, 10 hydrogen bond donors, and 26 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;3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-pyridinyl]benzoic 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 158898690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).