2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-5-fluoro-2-oxo-1-pyridinyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid

C33H26F3N5O5 — CID 166089534

About 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-5-fluoro-2-oxo-1-pyridinyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid

2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-5-fluoro-2-oxo-1-pyridinyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid (PubChem CID 166089534) has the molecular formula C33H26F3N5O5 and a molecular weight of 629.60 g/mol. Its IUPAC name is 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-5-fluoro-2-oxo-1-pyridinyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-5-fluoro-2-oxo-1-pyridinyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid
• PubChem CID: 166089534
• Molecular Formula: C33H26F3N5O5
• Molecular Weight: 629.60 g/mol
• Exact Mass: 629.19
• IUPAC Name: 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-5-fluoro-2-oxo-1-pyridinyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid
• SMILES: CC1(C)COC[C@H]1n1c(Cn2cc(F)c(-c3ccc(F)c(OCc4ccc(C#N)cc4F)n3)cc2=O)nc2ccc(C(=O)O)cc21
• InChI: InChI=1S/C33H26F3N5O5/c1-33(2)17-45-16-28(33)41-27-10-19(32(43)44)5-7-26(27)38-29(41)14-40-13-24(36)21(11-30(40)42)25-8-6-22(34)31(39-25)46-15-20-4-3-18(12-37)9-23(20)35/h3-11,13,28H,14-17H2,1-2H3,(H,43,44)/t28-/m1/s1
• InChIKey: SOLLZHZKIMJAAJ-MUUNZHRXSA-N
• XLogP: 5.47
• TPSA: 132.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.60
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-5-fluoro-2-oxo-1-pyridinyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid (CID 166089534) is 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-5-fluoro-2-oxo-1-pyridinyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid.

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

The canonical SMILES for 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-5-fluoro-2-oxo-1-pyridinyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid is CC1(C)COC[C@H]1n1c(Cn2cc(F)c(-c3ccc(F)c(OCc4ccc(C#N)cc4F)n3)cc2=O)nc2ccc(C(=O)O)cc21.

What is the InChIKey of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-5-fluoro-2-oxo-1-pyridinyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid?

The InChIKey is SOLLZHZKIMJAAJ-MUUNZHRXSA-N. The full InChI is InChI=1S/C33H26F3N5O5/c1-33(2)17-45-16-28(33)41-27-10-19(32(43)44)5-7-26(27)38-29(41)14-40-13-24(36)21(11-30(40)42)25-8-6-22(34)31(39-25)46-15-20-4-3-18(12-37)9-23(20)35/h3-11,13,28H,14-17H2,1-2H3,(H,43,44)/t28-/m1/s1.

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

2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-5-fluoro-2-oxo-1-pyridinyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid has a molecular weight of 629.60 g/mol, XLogP of 5.47, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-5-fluoro-2-oxo-1-pyridinyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 166089534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).