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

C73H59F3N4O14 — CID 157184589

About 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

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 (PubChem CID 157184589) has the molecular formula C73H59F3N4O14 and a molecular weight of 1273.28 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 157184589
• Molecular Formula: C73H59F3N4O14
• Molecular Weight: 1273.28 g/mol
• Exact Mass: 1272.40
• IUPAC Name: 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
• SMILES: Cc1cc(C(=O)O)ccc1-c1nc(CC(=O)C2(c3ccc4c(c3)OCO4)CC2)ccc1C.O=C(Nc1cccc(-c2ccc(CO)cc2)n1)C1(c2ccc3c(c2)OCO3)CC1.O=C(O)c1ccc(-c2cccc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)n2)cc1F
• InChI: InChI=1S/C26H23NO5.C24H16F3NO5.C23H20N2O4/c1-15-3-6-19(27-24(15)20-7-4-17(25(29)30)11-16(20)2)13-23(28)26(9-10-26)18-5-8-21-22(12-18)32-14-31-21;25-17-10-13(4-6-16(17)22(30)31)18-3-1-2-15(28-18)12-21(29)23(8-9-23)14-5-7-19-20(11-14)33-24(26,27)32-19;26-13-15-4-6-16(7-5-15)18-2-1-3-21(24-18)25-22(27)23(10-11-23)17-8-9-19-20(12-17)29-14-28-19/h3-8,11-12H,9-10,13-14H2,1-2H3,(H,29,30);1-7,10-11H,8-9,12H2,(H,30,31);1-9,12,26H,10-11,13-14H2,(H,24,25,27)
• InChIKey: AOYWOUJHSXNAIA-UHFFFAOYSA-N
• XLogP: 13.03
• TPSA: 252.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1273.28
LogP ≤ 5	13.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1cc(C(=O)O)ccc1-c1nc(CC(=O)C2(c3ccc4c(c3)OCO4)CC2)ccc1C.O=C(Nc1cccc(-c2ccc(CO)cc2)n1)C1(c2ccc3c(c2)OCO3)CC1.O=C(O)c1ccc(-c2cccc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)n2)cc1F.

What is the InChIKey of 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?

The InChIKey is AOYWOUJHSXNAIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO5.C24H16F3NO5.C23H20N2O4/c1-15-3-6-19(27-24(15)20-7-4-17(25(29)30)11-16(20)2)13-23(28)26(9-10-26)18-5-8-21-22(12-18)32-14-31-21;25-17-10-13(4-6-16(17)22(30)31)18-3-1-2-15(28-18)12-21(29)23(8-9-23)14-5-7-19-20(11-14)33-24(26,27)32-19;26-13-15-4-6-16(7-5-15)18-2-1-3-21(24-18)25-22(27)23(10-11-23)17-8-9-19-20(12-17)29-14-28-19/h3-8,11-12H,9-10,13-14H2,1-2H3,(H,29,30);1-7,10-11H,8-9,12H2,(H,30,31);1-9,12,26H,10-11,13-14H2,(H,24,25,27).

What are the key properties of 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?

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 has a molecular weight of 1273.28 g/mol, XLogP of 13.03, 17 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 157184589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).