2-[[4-[6-[(6-carbamoyl-4-fluoro-3-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

C31H23F4N5O5 — CID 166087706

About 2-[[4-[6-[(6-carbamoyl-4-fluoro-3-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

2-[[4-[6-[(6-carbamoyl-4-fluoro-3-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 166087706) has the molecular formula C31H23F4N5O5 and a molecular weight of 621.55 g/mol. Its IUPAC name is 2-[[4-[6-[(6-carbamoyl-4-fluoro-3-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[6-[(6-carbamoyl-4-fluoro-3-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 166087706
• Molecular Formula: C31H23F4N5O5
• Molecular Weight: 621.55 g/mol
• Exact Mass: 621.16
• IUPAC Name: 2-[[4-[6-[(6-carbamoyl-4-fluoro-3-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• SMILES: NC(=O)c1cc(F)c(COc2cccc(-c3cc(F)c(Cc4nc5c(F)cc(C(=O)O)cc5n4C[C@@H]4CCO4)cc3F)n2)cn1
• InChI: InChI=1S/C31H23F4N5O5/c32-20-10-19(24-2-1-3-28(38-24)45-14-17-12-37-25(30(36)41)11-21(17)33)22(34)6-15(20)9-27-39-29-23(35)7-16(31(42)43)8-26(29)40(27)13-18-4-5-44-18/h1-3,6-8,10-12,18H,4-5,9,13-14H2,(H2,36,41)(H,42,43)/t18-/m0/s1
• InChIKey: QHDSDTZAWUSETA-SFHVURJKSA-N
• XLogP: 4.81
• TPSA: 142.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.55
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[(6-carbamoyl-4-fluoro-3-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[4-[6-[(6-carbamoyl-4-fluoro-3-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 166087706) is 2-[[4-[6-[(6-carbamoyl-4-fluoro-3-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[4-[6-[(6-carbamoyl-4-fluoro-3-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[4-[6-[(6-carbamoyl-4-fluoro-3-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is NC(=O)c1cc(F)c(COc2cccc(-c3cc(F)c(Cc4nc5c(F)cc(C(=O)O)cc5n4C[C@@H]4CCO4)cc3F)n2)cn1.

What is the InChIKey of 2-[[4-[6-[(6-carbamoyl-4-fluoro-3-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The InChIKey is QHDSDTZAWUSETA-SFHVURJKSA-N. The full InChI is InChI=1S/C31H23F4N5O5/c32-20-10-19(24-2-1-3-28(38-24)45-14-17-12-37-25(30(36)41)11-21(17)33)22(34)6-15(20)9-27-39-29-23(35)7-16(31(42)43)8-26(29)40(27)13-18-4-5-44-18/h1-3,6-8,10-12,18H,4-5,9,13-14H2,(H2,36,41)(H,42,43)/t18-/m0/s1.

What are the key properties of 2-[[4-[6-[(6-carbamoyl-4-fluoro-3-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

2-[[4-[6-[(6-carbamoyl-4-fluoro-3-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 621.55 g/mol, XLogP of 4.81, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[6-[(6-carbamoyl-4-fluoro-3-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 166087706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).