2-[[2-chloro-4-[6-[[4-chloro-6-(triazol-1-yl)-3-pyridinyl]methoxy]-2-pyridinyl]-5-methylphenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid

C35H31Cl2N7O4 — CID 166089663

About 2-[[2-chloro-4-[6-[[4-chloro-6-(triazol-1-yl)-3-pyridinyl]methoxy]-2-pyridinyl]-5-methylphenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid

2-[[2-chloro-4-[6-[[4-chloro-6-(triazol-1-yl)-3-pyridinyl]methoxy]-2-pyridinyl]-5-methylphenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid (PubChem CID 166089663) has the molecular formula C35H31Cl2N7O4 and a molecular weight of 684.58 g/mol. Its IUPAC name is 2-[[2-chloro-4-[6-[[4-chloro-6-(triazol-1-yl)-3-pyridinyl]methoxy]-2-pyridinyl]-5-methylphenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[2-chloro-4-[6-[[4-chloro-6-(triazol-1-yl)-3-pyridinyl]methoxy]-2-pyridinyl]-5-methylphenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid
• PubChem CID: 166089663
• Molecular Formula: C35H31Cl2N7O4
• Molecular Weight: 684.58 g/mol
• Exact Mass: 683.18
• IUPAC Name: 2-[[2-chloro-4-[6-[[4-chloro-6-(triazol-1-yl)-3-pyridinyl]methoxy]-2-pyridinyl]-5-methylphenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid
• SMILES: Cc1cc(Cc2nc3ccc(C(=O)O)cc3n2[C@@H]2COCC2(C)C)c(Cl)cc1-c1cccc(OCc2cnc(-n3ccnn3)cc2Cl)n1
• InChI: InChI=1S/C35H31Cl2N7O4/c1-20-11-22(13-32-40-28-8-7-21(34(45)46)12-29(28)44(32)30-18-47-19-35(30,2)3)25(36)14-24(20)27-5-4-6-33(41-27)48-17-23-16-38-31(15-26(23)37)43-10-9-39-42-43/h4-12,14-16,30H,13,17-19H2,1-3H3,(H,45,46)/t30-/m1/s1
• InChIKey: XQPAOYQKHVODHX-SSEXGKCCSA-N
• XLogP: 7.15
• TPSA: 130.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.58
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[2-chloro-4-[6-[[4-chloro-6-(triazol-1-yl)-3-pyridinyl]methoxy]-2-pyridinyl]-5-methylphenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[2-chloro-4-[6-[[4-chloro-6-(triazol-1-yl)-3-pyridinyl]methoxy]-2-pyridinyl]-5-methylphenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid (CID 166089663) is 2-[[2-chloro-4-[6-[[4-chloro-6-(triazol-1-yl)-3-pyridinyl]methoxy]-2-pyridinyl]-5-methylphenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[2-chloro-4-[6-[[4-chloro-6-(triazol-1-yl)-3-pyridinyl]methoxy]-2-pyridinyl]-5-methylphenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[2-chloro-4-[6-[[4-chloro-6-(triazol-1-yl)-3-pyridinyl]methoxy]-2-pyridinyl]-5-methylphenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid is Cc1cc(Cc2nc3ccc(C(=O)O)cc3n2[C@@H]2COCC2(C)C)c(Cl)cc1-c1cccc(OCc2cnc(-n3ccnn3)cc2Cl)n1.

What is the InChIKey of 2-[[2-chloro-4-[6-[[4-chloro-6-(triazol-1-yl)-3-pyridinyl]methoxy]-2-pyridinyl]-5-methylphenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid?

The InChIKey is XQPAOYQKHVODHX-SSEXGKCCSA-N. The full InChI is InChI=1S/C35H31Cl2N7O4/c1-20-11-22(13-32-40-28-8-7-21(34(45)46)12-29(28)44(32)30-18-47-19-35(30,2)3)25(36)14-24(20)27-5-4-6-33(41-27)48-17-23-16-38-31(15-26(23)37)43-10-9-39-42-43/h4-12,14-16,30H,13,17-19H2,1-3H3,(H,45,46)/t30-/m1/s1.

What are the key properties of 2-[[2-chloro-4-[6-[[4-chloro-6-(triazol-1-yl)-3-pyridinyl]methoxy]-2-pyridinyl]-5-methylphenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid?

2-[[2-chloro-4-[6-[[4-chloro-6-(triazol-1-yl)-3-pyridinyl]methoxy]-2-pyridinyl]-5-methylphenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid has a molecular weight of 684.58 g/mol, XLogP of 7.15, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-chloro-4-[6-[[4-chloro-6-(triazol-1-yl)-3-pyridinyl]methoxy]-2-pyridinyl]-5-methylphenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 166089663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).