2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-difluorophenyl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid

C34H24ClF3N4O4 — CID 156813747

About 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-difluorophenyl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid

2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-difluorophenyl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid (PubChem CID 156813747) has the molecular formula C34H24ClF3N4O4 and a molecular weight of 645.04 g/mol. Its IUPAC name is 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-difluorophenyl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-difluorophenyl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid
• PubChem CID: 156813747
• Molecular Formula: C34H24ClF3N4O4
• Molecular Weight: 645.04 g/mol
• Exact Mass: 644.14
• IUPAC Name: 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-difluorophenyl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid
• SMILES: CC1(c2ccc(Cl)cc2F)Oc2cccc(-c3cc(F)c(Cc4nc5ccc(C(=O)O)nc5n4CC4(CC#N)CC4)cc3F)c2O1
• InChI: InChI=1S/C34H24ClF3N4O4/c1-33(22-6-5-19(35)15-25(22)38)45-28-4-2-3-20(30(28)46-33)21-16-23(36)18(13-24(21)37)14-29-40-26-7-8-27(32(43)44)41-31(26)42(29)17-34(9-10-34)11-12-39/h2-8,13,15-16H,9-11,14,17H2,1H3,(H,43,44)
• InChIKey: LQYPGHWWZVHNRW-UHFFFAOYSA-N
• XLogP: 7.80
• TPSA: 110.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.04
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-difluorophenyl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid?

The IUPAC name of 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-difluorophenyl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid (CID 156813747) is 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-difluorophenyl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid.

What is the SMILES notation for 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-difluorophenyl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid?

The canonical SMILES for 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-difluorophenyl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid is CC1(c2ccc(Cl)cc2F)Oc2cccc(-c3cc(F)c(Cc4nc5ccc(C(=O)O)nc5n4CC4(CC#N)CC4)cc3F)c2O1.

What is the InChIKey of 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-difluorophenyl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid?

The InChIKey is LQYPGHWWZVHNRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24ClF3N4O4/c1-33(22-6-5-19(35)15-25(22)38)45-28-4-2-3-20(30(28)46-33)21-16-23(36)18(13-24(21)37)14-29-40-26-7-8-27(32(43)44)41-31(26)42(29)17-34(9-10-34)11-12-39/h2-8,13,15-16H,9-11,14,17H2,1H3,(H,43,44).

What are the key properties of 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-difluorophenyl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid?

2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-difluorophenyl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid has a molecular weight of 645.04 g/mol, XLogP of 7.80, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-difluorophenyl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 156813747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).