2-[[4-[6-[[4-chloro-6-[(1-cyanocyclobutyl)carbamoyl]-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

C36H29ClF2N6O5 — CID 166087686

About 2-[[4-[6-[[4-chloro-6-[(1-cyanocyclobutyl)carbamoyl]-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

2-[[4-[6-[[4-chloro-6-[(1-cyanocyclobutyl)carbamoyl]-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 166087686) has the molecular formula C36H29ClF2N6O5 and a molecular weight of 699.11 g/mol. Its IUPAC name is 2-[[4-[6-[[4-chloro-6-[(1-cyanocyclobutyl)carbamoyl]-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[6-[[4-chloro-6-[(1-cyanocyclobutyl)carbamoyl]-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 166087686
• Molecular Formula: C36H29ClF2N6O5
• Molecular Weight: 699.11 g/mol
• Exact Mass: 698.19
• IUPAC Name: 2-[[4-[6-[[4-chloro-6-[(1-cyanocyclobutyl)carbamoyl]-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• SMILES: N#CC1(NC(=O)c2cc(Cl)c(COc3cccc(-c4cc(F)c(Cc5nc6ccc(C(=O)O)cc6n5C[C@@H]5CCO5)cc4F)n3)cn2)CCC1
• InChI: InChI=1S/C36H29ClF2N6O5/c37-25-15-30(34(46)44-36(19-40)8-2-9-36)41-16-22(25)18-50-33-4-1-3-28(43-33)24-14-26(38)21(11-27(24)39)13-32-42-29-6-5-20(35(47)48)12-31(29)45(32)17-23-7-10-49-23/h1,3-6,11-12,14-16,23H,2,7-10,13,17-18H2,(H,44,46)(H,47,48)/t23-/m0/s1
• InChIKey: AKZQYUPQOJCDKA-QHCPKHFHSA-N
• XLogP: 6.26
• TPSA: 152.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.11
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[[4-[6-[[4-chloro-6-[(1-cyanocyclobutyl)carbamoyl]-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 166087686) is 2-[[4-[6-[[4-chloro-6-[(1-cyanocyclobutyl)carbamoyl]-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

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

The canonical SMILES for 2-[[4-[6-[[4-chloro-6-[(1-cyanocyclobutyl)carbamoyl]-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is N#CC1(NC(=O)c2cc(Cl)c(COc3cccc(-c4cc(F)c(Cc5nc6ccc(C(=O)O)cc6n5C[C@@H]5CCO5)cc4F)n3)cn2)CCC1.

What is the InChIKey of 2-[[4-[6-[[4-chloro-6-[(1-cyanocyclobutyl)carbamoyl]-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The InChIKey is AKZQYUPQOJCDKA-QHCPKHFHSA-N. The full InChI is InChI=1S/C36H29ClF2N6O5/c37-25-15-30(34(46)44-36(19-40)8-2-9-36)41-16-22(25)18-50-33-4-1-3-28(43-33)24-14-26(38)21(11-27(24)39)13-32-42-29-6-5-20(35(47)48)12-31(29)45(32)17-23-7-10-49-23/h1,3-6,11-12,14-16,23H,2,7-10,13,17-18H2,(H,44,46)(H,47,48)/t23-/m0/s1.

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

2-[[4-[6-[[4-chloro-6-[(1-cyanocyclobutyl)carbamoyl]-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 699.11 g/mol, XLogP of 6.26, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[6-[[4-chloro-6-[(1-cyanocyclobutyl)carbamoyl]-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 166087686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).