5-chloro-2-(difluoromethyl)-N-[4-[[3-[6-(oxetan-3-ylcarbamoyl)-3-pyridinyl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide

C30H29ClF2N6O4 — CID 146172592

About 5-chloro-2-(difluoromethyl)-N-[4-[[3-[6-(oxetan-3-ylcarbamoyl)-3-pyridinyl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide

5-chloro-2-(difluoromethyl)-N-[4-[[3-[6-(oxetan-3-ylcarbamoyl)-3-pyridinyl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide (PubChem CID 146172592) has the molecular formula C30H29ClF2N6O4 and a molecular weight of 611.05 g/mol. Its IUPAC name is 5-chloro-2-(difluoromethyl)-N-[4-[[3-[6-(oxetan-3-ylcarbamoyl)-3-pyridinyl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-2-(difluoromethyl)-N-[4-[[3-[6-(oxetan-3-ylcarbamoyl)-3-pyridinyl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide
• PubChem CID: 146172592
• Molecular Formula: C30H29ClF2N6O4
• Molecular Weight: 611.05 g/mol
• Exact Mass: 610.19
• IUPAC Name: 5-chloro-2-(difluoromethyl)-N-[4-[[3-[6-(oxetan-3-ylcarbamoyl)-3-pyridinyl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide
• SMILES: O=C(NC1COC1)c1ccc(-n2c(=O)n(CC3CCC(NC(=O)c4cc(Cl)cnc4C(F)F)CC3)c3ccccc32)cn1
• InChI: InChI=1S/C30H29ClF2N6O4/c31-18-11-22(26(27(32)33)35-12-18)28(40)36-19-7-5-17(6-8-19)14-38-24-3-1-2-4-25(24)39(30(38)42)21-9-10-23(34-13-21)29(41)37-20-15-43-16-20/h1-4,9-13,17,19-20,27H,5-8,14-16H2,(H,36,40)(H,37,41)
• InChIKey: SQGVDBHTOKYNOC-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 120.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.05
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(difluoromethyl)-N-[4-[[3-[6-(oxetan-3-ylcarbamoyl)-3-pyridinyl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide?

The IUPAC name of 5-chloro-2-(difluoromethyl)-N-[4-[[3-[6-(oxetan-3-ylcarbamoyl)-3-pyridinyl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide (CID 146172592) is 5-chloro-2-(difluoromethyl)-N-[4-[[3-[6-(oxetan-3-ylcarbamoyl)-3-pyridinyl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide.

What is the SMILES notation for 5-chloro-2-(difluoromethyl)-N-[4-[[3-[6-(oxetan-3-ylcarbamoyl)-3-pyridinyl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide?

The canonical SMILES for 5-chloro-2-(difluoromethyl)-N-[4-[[3-[6-(oxetan-3-ylcarbamoyl)-3-pyridinyl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide is O=C(NC1COC1)c1ccc(-n2c(=O)n(CC3CCC(NC(=O)c4cc(Cl)cnc4C(F)F)CC3)c3ccccc32)cn1.

What is the InChIKey of 5-chloro-2-(difluoromethyl)-N-[4-[[3-[6-(oxetan-3-ylcarbamoyl)-3-pyridinyl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide?

The InChIKey is SQGVDBHTOKYNOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClF2N6O4/c31-18-11-22(26(27(32)33)35-12-18)28(40)36-19-7-5-17(6-8-19)14-38-24-3-1-2-4-25(24)39(30(38)42)21-9-10-23(34-13-21)29(41)37-20-15-43-16-20/h1-4,9-13,17,19-20,27H,5-8,14-16H2,(H,36,40)(H,37,41).

What are the key properties of 5-chloro-2-(difluoromethyl)-N-[4-[[3-[6-(oxetan-3-ylcarbamoyl)-3-pyridinyl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide?

5-chloro-2-(difluoromethyl)-N-[4-[[3-[6-(oxetan-3-ylcarbamoyl)-3-pyridinyl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide has a molecular weight of 611.05 g/mol, XLogP of 4.29, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-(difluoromethyl)-N-[4-[[3-[6-(oxetan-3-ylcarbamoyl)-3-pyridinyl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide is sourced from PubChem (CID 146172592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).