2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3S,4S)-4-(methoxymethyl)-4-methyloxolan-3-yl]benzimidazole-5-carboxylic acid

C34H29ClF3N3O5 — CID 166089484

About 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3S,4S)-4-(methoxymethyl)-4-methyloxolan-3-yl]benzimidazole-5-carboxylic acid

2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3S,4S)-4-(methoxymethyl)-4-methyloxolan-3-yl]benzimidazole-5-carboxylic acid (PubChem CID 166089484) has the molecular formula C34H29ClF3N3O5 and a molecular weight of 652.07 g/mol. Its IUPAC name is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3S,4S)-4-(methoxymethyl)-4-methyloxolan-3-yl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3S,4S)-4-(methoxymethyl)-4-methyloxolan-3-yl]benzimidazole-5-carboxylic acid
• PubChem CID: 166089484
• Molecular Formula: C34H29ClF3N3O5
• Molecular Weight: 652.07 g/mol
• Exact Mass: 651.17
• IUPAC Name: 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3S,4S)-4-(methoxymethyl)-4-methyloxolan-3-yl]benzimidazole-5-carboxylic acid
• SMILES: COC[C@@]1(C)COC[C@H]1n1c(Cc2cc(F)c(-c3cccc(OCc4ccc(Cl)cc4F)n3)cc2F)nc2ccc(C(=O)O)cc21
• InChI: InChI=1S/C34H29ClF3N3O5/c1-34(17-44-2)18-45-16-30(34)41-29-11-19(33(42)43)7-9-28(29)39-31(41)12-21-10-26(38)23(14-25(21)37)27-4-3-5-32(40-27)46-15-20-6-8-22(35)13-24(20)36/h3-11,13-14,30H,12,15-18H2,1-2H3,(H,42,43)/t30-,34+/m1/s1
• InChIKey: VNVKTCBAZCQGDO-HKFHRXRESA-N
• XLogP: 7.26
• TPSA: 95.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.07
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3S,4S)-4-(methoxymethyl)-4-methyloxolan-3-yl]benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3S,4S)-4-(methoxymethyl)-4-methyloxolan-3-yl]benzimidazole-5-carboxylic acid (CID 166089484) is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3S,4S)-4-(methoxymethyl)-4-methyloxolan-3-yl]benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3S,4S)-4-(methoxymethyl)-4-methyloxolan-3-yl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3S,4S)-4-(methoxymethyl)-4-methyloxolan-3-yl]benzimidazole-5-carboxylic acid is COC[C@@]1(C)COC[C@H]1n1c(Cc2cc(F)c(-c3cccc(OCc4ccc(Cl)cc4F)n3)cc2F)nc2ccc(C(=O)O)cc21.

What is the InChIKey of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3S,4S)-4-(methoxymethyl)-4-methyloxolan-3-yl]benzimidazole-5-carboxylic acid?

The InChIKey is VNVKTCBAZCQGDO-HKFHRXRESA-N. The full InChI is InChI=1S/C34H29ClF3N3O5/c1-34(17-44-2)18-45-16-30(34)41-29-11-19(33(42)43)7-9-28(29)39-31(41)12-21-10-26(38)23(14-25(21)37)27-4-3-5-32(40-27)46-15-20-6-8-22(35)13-24(20)36/h3-11,13-14,30H,12,15-18H2,1-2H3,(H,42,43)/t30-,34+/m1/s1.

What are the key properties of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3S,4S)-4-(methoxymethyl)-4-methyloxolan-3-yl]benzimidazole-5-carboxylic acid?

2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3S,4S)-4-(methoxymethyl)-4-methyloxolan-3-yl]benzimidazole-5-carboxylic acid has a molecular weight of 652.07 g/mol, XLogP of 7.26, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3S,4S)-4-(methoxymethyl)-4-methyloxolan-3-yl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 166089484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).