5-chloro-N-[4-[[6-fluoro-3-[6-(methylcarbamoyl)-3-pyridinyl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]-2-methylpyridine-3-carboxamide

C28H28ClFN6O3 — CID 146172682

About 5-chloro-N-[4-[[6-fluoro-3-[6-(methylcarbamoyl)-3-pyridinyl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]-2-methylpyridine-3-carboxamide

5-chloro-N-[4-[[6-fluoro-3-[6-(methylcarbamoyl)-3-pyridinyl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]-2-methylpyridine-3-carboxamide (PubChem CID 146172682) has the molecular formula C28H28ClFN6O3 and a molecular weight of 551.02 g/mol. Its IUPAC name is 5-chloro-N-[4-[[6-fluoro-3-[6-(methylcarbamoyl)-3-pyridinyl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]-2-methylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[4-[[6-fluoro-3-[6-(methylcarbamoyl)-3-pyridinyl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]-2-methylpyridine-3-carboxamide
• PubChem CID: 146172682
• Molecular Formula: C28H28ClFN6O3
• Molecular Weight: 551.02 g/mol
• Exact Mass: 550.19
• IUPAC Name: 5-chloro-N-[4-[[6-fluoro-3-[6-(methylcarbamoyl)-3-pyridinyl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]-2-methylpyridine-3-carboxamide
• SMILES: CNC(=O)c1ccc(-n2c(=O)n(CC3CCC(NC(=O)c4cc(Cl)cnc4C)CC3)c3cc(F)ccc32)cn1
• InChI: InChI=1S/C28H28ClFN6O3/c1-16-22(11-18(29)13-32-16)26(37)34-20-6-3-17(4-7-20)15-35-25-12-19(30)5-10-24(25)36(28(35)39)21-8-9-23(33-14-21)27(38)31-2/h5,8-14,17,20H,3-4,6-7,15H2,1-2H3,(H,31,38)(H,34,37)
• InChIKey: OFIGUTFFPPAYEU-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 110.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.02
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-chloro-N-[4-[[6-fluoro-3-[6-(methylcarbamoyl)-3-pyridinyl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]-2-methylpyridine-3-carboxamide (CID 146172682) is 5-chloro-N-[4-[[6-fluoro-3-[6-(methylcarbamoyl)-3-pyridinyl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]-2-methylpyridine-3-carboxamide.

What is the SMILES notation for 5-chloro-N-[4-[[6-fluoro-3-[6-(methylcarbamoyl)-3-pyridinyl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]-2-methylpyridine-3-carboxamide?

The canonical SMILES for 5-chloro-N-[4-[[6-fluoro-3-[6-(methylcarbamoyl)-3-pyridinyl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]-2-methylpyridine-3-carboxamide is CNC(=O)c1ccc(-n2c(=O)n(CC3CCC(NC(=O)c4cc(Cl)cnc4C)CC3)c3cc(F)ccc32)cn1.

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

The InChIKey is OFIGUTFFPPAYEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClFN6O3/c1-16-22(11-18(29)13-32-16)26(37)34-20-6-3-17(4-7-20)15-35-25-12-19(30)5-10-24(25)36(28(35)39)21-8-9-23(33-14-21)27(38)31-2/h5,8-14,17,20H,3-4,6-7,15H2,1-2H3,(H,31,38)(H,34,37).

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

5-chloro-N-[4-[[6-fluoro-3-[6-(methylcarbamoyl)-3-pyridinyl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]-2-methylpyridine-3-carboxamide has a molecular weight of 551.02 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[4-[[6-fluoro-3-[6-(methylcarbamoyl)-3-pyridinyl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]-2-methylpyridine-3-carboxamide is sourced from PubChem (CID 146172682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).