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

C35H33FN6O4 — CID 178174269

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

3-[[1-(cyanomethyl)cyclopropyl]methyl]-2-[6-[6-[[4-(cyclopropanecarbonyl)-2-fluorophenyl]methoxy]-2-pyridinyl]-2,6-diazaspiro[3.3]heptan-2-yl]benzimidazole-5-carboxylic acid (PubChem CID 178174269) has the molecular formula C35H33FN6O4 and a molecular weight of 620.69 g/mol. Its IUPAC name is 3-[[1-(cyanomethyl)cyclopropyl]methyl]-2-[6-[6-[[4-(cyclopropanecarbonyl)-2-fluorophenyl]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-[6-[[4-(cyclopropanecarbonyl)-2-fluorophenyl]methoxy]-2-pyridinyl]-2,6-diazaspiro[3.3]heptan-2-yl]benzimidazole-5-carboxylic acid
• PubChem CID: 178174269
• Molecular Formula: C35H33FN6O4
• Molecular Weight: 620.69 g/mol
• Exact Mass: 620.25
• IUPAC Name: 3-[[1-(cyanomethyl)cyclopropyl]methyl]-2-[6-[6-[[4-(cyclopropanecarbonyl)-2-fluorophenyl]methoxy]-2-pyridinyl]-2,6-diazaspiro[3.3]heptan-2-yl]benzimidazole-5-carboxylic acid
• SMILES: N#CCC1(Cn2c(N3CC4(CN(c5cccc(OCc6ccc(C(=O)C7CC7)cc6F)n5)C4)C3)nc3ccc(C(=O)O)cc32)CC1
• InChI: InChI=1S/C35H33FN6O4/c36-26-14-23(31(43)22-4-5-22)6-7-25(26)16-46-30-3-1-2-29(39-30)40-17-35(18-40)19-41(20-35)33-38-27-9-8-24(32(44)45)15-28(27)42(33)21-34(10-11-34)12-13-37/h1-3,6-9,14-15,22H,4-5,10-12,16-21H2,(H,44,45)
• InChIKey: JAHMQYISYGMPIS-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 124.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.69
LogP ≤ 5	5.46
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-[6-[[4-(cyclopropanecarbonyl)-2-fluorophenyl]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-[6-[[4-(cyclopropanecarbonyl)-2-fluorophenyl]methoxy]-2-pyridinyl]-2,6-diazaspiro[3.3]heptan-2-yl]benzimidazole-5-carboxylic acid (CID 178174269) is 3-[[1-(cyanomethyl)cyclopropyl]methyl]-2-[6-[6-[[4-(cyclopropanecarbonyl)-2-fluorophenyl]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-[6-[[4-(cyclopropanecarbonyl)-2-fluorophenyl]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-[6-[[4-(cyclopropanecarbonyl)-2-fluorophenyl]methoxy]-2-pyridinyl]-2,6-diazaspiro[3.3]heptan-2-yl]benzimidazole-5-carboxylic acid is N#CCC1(Cn2c(N3CC4(CN(c5cccc(OCc6ccc(C(=O)C7CC7)cc6F)n5)C4)C3)nc3ccc(C(=O)O)cc32)CC1.

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

The InChIKey is JAHMQYISYGMPIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33FN6O4/c36-26-14-23(31(43)22-4-5-22)6-7-25(26)16-46-30-3-1-2-29(39-30)40-17-35(18-40)19-41(20-35)33-38-27-9-8-24(32(44)45)15-28(27)42(33)21-34(10-11-34)12-13-37/h1-3,6-9,14-15,22H,4-5,10-12,16-21H2,(H,44,45).

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

3-[[1-(cyanomethyl)cyclopropyl]methyl]-2-[6-[6-[[4-(cyclopropanecarbonyl)-2-fluorophenyl]methoxy]-2-pyridinyl]-2,6-diazaspiro[3.3]heptan-2-yl]benzimidazole-5-carboxylic acid has a molecular weight of 620.69 g/mol, XLogP of 5.46, 11 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-[6-[[4-(cyclopropanecarbonyl)-2-fluorophenyl]methoxy]-2-pyridinyl]-2,6-diazaspiro[3.3]heptan-2-yl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 178174269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).