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

C30H31ClF2N6O3 — CID 146172834

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

5-chloro-2-(difluoromethyl)-N-[4-[[3-[6-(3-methoxyazetidin-1-yl)-3-pyridinyl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide (PubChem CID 146172834) has the molecular formula C30H31ClF2N6O3 and a molecular weight of 597.07 g/mol. Its IUPAC name is 5-chloro-2-(difluoromethyl)-N-[4-[[3-[6-(3-methoxyazetidin-1-yl)-3-pyridinyl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-2-(difluoromethyl)-N-[4-[[3-[6-(3-methoxyazetidin-1-yl)-3-pyridinyl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide
• PubChem CID: 146172834
• Molecular Formula: C30H31ClF2N6O3
• Molecular Weight: 597.07 g/mol
• Exact Mass: 596.21
• IUPAC Name: 5-chloro-2-(difluoromethyl)-N-[4-[[3-[6-(3-methoxyazetidin-1-yl)-3-pyridinyl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide
• SMILES: COC1CN(c2ccc(-n3c(=O)n(CC4CCC(NC(=O)c5cc(Cl)cnc5C(F)F)CC4)c4ccccc43)cn2)C1
• InChI: InChI=1S/C30H31ClF2N6O3/c1-42-22-16-37(17-22)26-11-10-21(14-34-26)39-25-5-3-2-4-24(25)38(30(39)41)15-18-6-8-20(9-7-18)36-29(40)23-12-19(31)13-35-27(23)28(32)33/h2-5,10-14,18,20,22,28H,6-9,15-17H2,1H3,(H,36,40)
• InChIKey: IGWOBTILZRHJEJ-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 94.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.07
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 5-chloro-2-(difluoromethyl)-N-[4-[[3-[6-(3-methoxyazetidin-1-yl)-3-pyridinyl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide (CID 146172834) is 5-chloro-2-(difluoromethyl)-N-[4-[[3-[6-(3-methoxyazetidin-1-yl)-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-(3-methoxyazetidin-1-yl)-3-pyridinyl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide?

The canonical SMILES for 5-chloro-2-(difluoromethyl)-N-[4-[[3-[6-(3-methoxyazetidin-1-yl)-3-pyridinyl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide is COC1CN(c2ccc(-n3c(=O)n(CC4CCC(NC(=O)c5cc(Cl)cnc5C(F)F)CC4)c4ccccc43)cn2)C1.

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

The InChIKey is IGWOBTILZRHJEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClF2N6O3/c1-42-22-16-37(17-22)26-11-10-21(14-34-26)39-25-5-3-2-4-24(25)38(30(39)41)15-18-6-8-20(9-7-18)36-29(40)23-12-19(31)13-35-27(23)28(32)33/h2-5,10-14,18,20,22,28H,6-9,15-17H2,1H3,(H,36,40).

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

5-chloro-2-(difluoromethyl)-N-[4-[[3-[6-(3-methoxyazetidin-1-yl)-3-pyridinyl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide has a molecular weight of 597.07 g/mol, XLogP of 5.00, 8 rotatable bonds, 1 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-(3-methoxyazetidin-1-yl)-3-pyridinyl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide is sourced from PubChem (CID 146172834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).