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

C28H28ClF2N7O3 — CID 146172918

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

5-chloro-2-(difluoromethyl)-N-[4-[[3-[6-(methylcarbamoylamino)-3-pyridinyl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide (PubChem CID 146172918) has the molecular formula C28H28ClF2N7O3 and a molecular weight of 584.03 g/mol. Its IUPAC name is 5-chloro-2-(difluoromethyl)-N-[4-[[3-[6-(methylcarbamoylamino)-3-pyridinyl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-2-(difluoromethyl)-N-[4-[[3-[6-(methylcarbamoylamino)-3-pyridinyl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide
• PubChem CID: 146172918
• Molecular Formula: C28H28ClF2N7O3
• Molecular Weight: 584.03 g/mol
• Exact Mass: 583.19
• IUPAC Name: 5-chloro-2-(difluoromethyl)-N-[4-[[3-[6-(methylcarbamoylamino)-3-pyridinyl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide
• SMILES: CNC(=O)Nc1ccc(-n2c(=O)n(CC3CCC(NC(=O)c4cc(Cl)cnc4C(F)F)CC3)c3ccccc32)cn1
• InChI: InChI=1S/C28H28ClF2N7O3/c1-32-27(40)36-23-11-10-19(14-33-23)38-22-5-3-2-4-21(22)37(28(38)41)15-16-6-8-18(9-7-16)35-26(39)20-12-17(29)13-34-24(20)25(30)31/h2-5,10-14,16,18,25H,6-9,15H2,1H3,(H,35,39)(H2,32,33,36,40)
• InChIKey: SNMRKUJRCFQYKG-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 122.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.03
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-chloro-2-(difluoromethyl)-N-[4-[[3-[6-(methylcarbamoylamino)-3-pyridinyl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide (CID 146172918) is 5-chloro-2-(difluoromethyl)-N-[4-[[3-[6-(methylcarbamoylamino)-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-(methylcarbamoylamino)-3-pyridinyl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide?

The canonical SMILES for 5-chloro-2-(difluoromethyl)-N-[4-[[3-[6-(methylcarbamoylamino)-3-pyridinyl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide is CNC(=O)Nc1ccc(-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-(methylcarbamoylamino)-3-pyridinyl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide?

The InChIKey is SNMRKUJRCFQYKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClF2N7O3/c1-32-27(40)36-23-11-10-19(14-33-23)38-22-5-3-2-4-21(22)37(28(38)41)15-16-6-8-18(9-7-16)35-26(39)20-12-17(29)13-34-24(20)25(30)31/h2-5,10-14,16,18,25H,6-9,15H2,1H3,(H,35,39)(H2,32,33,36,40).

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

5-chloro-2-(difluoromethyl)-N-[4-[[3-[6-(methylcarbamoylamino)-3-pyridinyl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide has a molecular weight of 584.03 g/mol, XLogP of 4.91, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-(difluoromethyl)-N-[4-[[3-[6-(methylcarbamoylamino)-3-pyridinyl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide is sourced from PubChem (CID 146172918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).