2-[[4-[6-[[6-(cyclobutylcarbamoyl)-4-fluoro-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid

C35H30F3N5O5 — CID 175524323

About 2-[[4-[6-[[6-(cyclobutylcarbamoyl)-4-fluoro-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid

2-[[4-[6-[[6-(cyclobutylcarbamoyl)-4-fluoro-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid (PubChem CID 175524323) has the molecular formula C35H30F3N5O5 and a molecular weight of 657.65 g/mol. Its IUPAC name is 2-[[4-[6-[[6-(cyclobutylcarbamoyl)-4-fluoro-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[6-[[6-(cyclobutylcarbamoyl)-4-fluoro-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
• PubChem CID: 175524323
• Molecular Formula: C35H30F3N5O5
• Molecular Weight: 657.65 g/mol
• Exact Mass: 657.22
• IUPAC Name: 2-[[4-[6-[[6-(cyclobutylcarbamoyl)-4-fluoro-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
• SMILES: O=C(O)c1ccc2nc(Cc3cc(F)c(-c4cccc(OCc5cnc(C(=O)NC6CCC6)cc5F)n4)cc3F)n(CC3CCO3)c2c1
• InChI: InChI=1S/C35H30F3N5O5/c36-25-14-24(28-5-2-6-33(42-28)48-18-21-16-39-30(15-26(21)37)34(44)40-22-3-1-4-22)27(38)11-20(25)13-32-41-29-8-7-19(35(45)46)12-31(29)43(32)17-23-9-10-47-23/h2,5-8,11-12,14-16,22-23H,1,3-4,9-10,13,17-18H2,(H,40,44)(H,45,46)
• InChIKey: VZXSHXYZUNEIKF-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 128.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.65
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[[6-(cyclobutylcarbamoyl)-4-fluoro-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[4-[6-[[6-(cyclobutylcarbamoyl)-4-fluoro-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid (CID 175524323) is 2-[[4-[6-[[6-(cyclobutylcarbamoyl)-4-fluoro-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[4-[6-[[6-(cyclobutylcarbamoyl)-4-fluoro-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[4-[6-[[6-(cyclobutylcarbamoyl)-4-fluoro-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc(Cc3cc(F)c(-c4cccc(OCc5cnc(C(=O)NC6CCC6)cc5F)n4)cc3F)n(CC3CCO3)c2c1.

What is the InChIKey of 2-[[4-[6-[[6-(cyclobutylcarbamoyl)-4-fluoro-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

The InChIKey is VZXSHXYZUNEIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30F3N5O5/c36-25-14-24(28-5-2-6-33(42-28)48-18-21-16-39-30(15-26(21)37)34(44)40-22-3-1-4-22)27(38)11-20(25)13-32-41-29-8-7-19(35(45)46)12-31(29)43(32)17-23-9-10-47-23/h2,5-8,11-12,14-16,22-23H,1,3-4,9-10,13,17-18H2,(H,40,44)(H,45,46).

What are the key properties of 2-[[4-[6-[[6-(cyclobutylcarbamoyl)-4-fluoro-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

2-[[4-[6-[[6-(cyclobutylcarbamoyl)-4-fluoro-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid has a molecular weight of 657.65 g/mol, XLogP of 5.85, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[6-[[6-(cyclobutylcarbamoyl)-4-fluoro-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 175524323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).