3-[[1-(cyanomethyl)cyclopropyl]methyl]-2-[6-[3,5-difluoro-6-[(2-methoxy-4-methylphenyl)methoxy]-2-pyridinyl]-2,6-diazaspiro[3.3]heptan-2-yl]benzimidazole-5-carboxylic acid

C33H32F2N6O4 — CID 178174272

About 3-[[1-(cyanomethyl)cyclopropyl]methyl]-2-[6-[3,5-difluoro-6-[(2-methoxy-4-methylphenyl)methoxy]-2-pyridinyl]-2,6-diazaspiro[3.3]heptan-2-yl]benzimidazole-5-carboxylic acid

3-[[1-(cyanomethyl)cyclopropyl]methyl]-2-[6-[3,5-difluoro-6-[(2-methoxy-4-methylphenyl)methoxy]-2-pyridinyl]-2,6-diazaspiro[3.3]heptan-2-yl]benzimidazole-5-carboxylic acid (PubChem CID 178174272) has the molecular formula C33H32F2N6O4 and a molecular weight of 614.65 g/mol. Its IUPAC name is 3-[[1-(cyanomethyl)cyclopropyl]methyl]-2-[6-[3,5-difluoro-6-[(2-methoxy-4-methylphenyl)methoxy]-2-pyridinyl]-2,6-diazaspiro[3.3]heptan-2-yl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[1-(cyanomethyl)cyclopropyl]methyl]-2-[6-[3,5-difluoro-6-[(2-methoxy-4-methylphenyl)methoxy]-2-pyridinyl]-2,6-diazaspiro[3.3]heptan-2-yl]benzimidazole-5-carboxylic acid
• PubChem CID: 178174272
• Molecular Formula: C33H32F2N6O4
• Molecular Weight: 614.65 g/mol
• Exact Mass: 614.25
• IUPAC Name: 3-[[1-(cyanomethyl)cyclopropyl]methyl]-2-[6-[3,5-difluoro-6-[(2-methoxy-4-methylphenyl)methoxy]-2-pyridinyl]-2,6-diazaspiro[3.3]heptan-2-yl]benzimidazole-5-carboxylic acid
• SMILES: COc1cc(C)ccc1COc1nc(N2CC3(C2)CN(c2nc4ccc(C(=O)O)cc4n2CC2(CC#N)CC2)C3)c(F)cc1F
• InChI: InChI=1S/C33H32F2N6O4/c1-20-3-4-22(27(11-20)44-2)14-45-29-24(35)13-23(34)28(38-29)39-15-33(16-39)17-40(18-33)31-37-25-6-5-21(30(42)43)12-26(25)41(31)19-32(7-8-32)9-10-36/h3-6,11-13H,7-9,14-19H2,1-2H3,(H,42,43)
• InChIKey: ZHNQEELLJQUPQA-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 116.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.65
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(cyanomethyl)cyclopropyl]methyl]-2-[6-[3,5-difluoro-6-[(2-methoxy-4-methylphenyl)methoxy]-2-pyridinyl]-2,6-diazaspiro[3.3]heptan-2-yl]benzimidazole-5-carboxylic acid?

The IUPAC name of 3-[[1-(cyanomethyl)cyclopropyl]methyl]-2-[6-[3,5-difluoro-6-[(2-methoxy-4-methylphenyl)methoxy]-2-pyridinyl]-2,6-diazaspiro[3.3]heptan-2-yl]benzimidazole-5-carboxylic acid (CID 178174272) is 3-[[1-(cyanomethyl)cyclopropyl]methyl]-2-[6-[3,5-difluoro-6-[(2-methoxy-4-methylphenyl)methoxy]-2-pyridinyl]-2,6-diazaspiro[3.3]heptan-2-yl]benzimidazole-5-carboxylic acid.

What is the SMILES notation for 3-[[1-(cyanomethyl)cyclopropyl]methyl]-2-[6-[3,5-difluoro-6-[(2-methoxy-4-methylphenyl)methoxy]-2-pyridinyl]-2,6-diazaspiro[3.3]heptan-2-yl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 3-[[1-(cyanomethyl)cyclopropyl]methyl]-2-[6-[3,5-difluoro-6-[(2-methoxy-4-methylphenyl)methoxy]-2-pyridinyl]-2,6-diazaspiro[3.3]heptan-2-yl]benzimidazole-5-carboxylic acid is COc1cc(C)ccc1COc1nc(N2CC3(C2)CN(c2nc4ccc(C(=O)O)cc4n2CC2(CC#N)CC2)C3)c(F)cc1F.

What is the InChIKey of 3-[[1-(cyanomethyl)cyclopropyl]methyl]-2-[6-[3,5-difluoro-6-[(2-methoxy-4-methylphenyl)methoxy]-2-pyridinyl]-2,6-diazaspiro[3.3]heptan-2-yl]benzimidazole-5-carboxylic acid?

The InChIKey is ZHNQEELLJQUPQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F2N6O4/c1-20-3-4-22(27(11-20)44-2)14-45-29-24(35)13-23(34)28(38-29)39-15-33(16-39)17-40(18-33)31-37-25-6-5-21(30(42)43)12-26(25)41(31)19-32(7-8-32)9-10-36/h3-6,11-13H,7-9,14-19H2,1-2H3,(H,42,43).

What are the key properties of 3-[[1-(cyanomethyl)cyclopropyl]methyl]-2-[6-[3,5-difluoro-6-[(2-methoxy-4-methylphenyl)methoxy]-2-pyridinyl]-2,6-diazaspiro[3.3]heptan-2-yl]benzimidazole-5-carboxylic acid?

3-[[1-(cyanomethyl)cyclopropyl]methyl]-2-[6-[3,5-difluoro-6-[(2-methoxy-4-methylphenyl)methoxy]-2-pyridinyl]-2,6-diazaspiro[3.3]heptan-2-yl]benzimidazole-5-carboxylic acid has a molecular weight of 614.65 g/mol, XLogP of 5.32, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-(cyanomethyl)cyclopropyl]methyl]-2-[6-[3,5-difluoro-6-[(2-methoxy-4-methylphenyl)methoxy]-2-pyridinyl]-2,6-diazaspiro[3.3]heptan-2-yl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 178174272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).