N-[5-[(3-fluoroazetidin-1-yl)methyl]-7-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide

C28H33FN6O2 — CID 118223974

About N-[5-[(3-fluoroazetidin-1-yl)methyl]-7-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide

N-[5-[(3-fluoroazetidin-1-yl)methyl]-7-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide (PubChem CID 118223974) has the molecular formula C28H33FN6O2 and a molecular weight of 504.61 g/mol. Its IUPAC name is N-[5-[(3-fluoroazetidin-1-yl)methyl]-7-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[5-[(3-fluoroazetidin-1-yl)methyl]-7-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide
• PubChem CID: 118223974
• Molecular Formula: C28H33FN6O2
• Molecular Weight: 504.61 g/mol
• Exact Mass: 504.26
• IUPAC Name: N-[5-[(3-fluoroazetidin-1-yl)methyl]-7-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide
• SMILES: C=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3ccnc(C)c3)nc3cc(CN4CC(F)C4)cc(C)c32)C1
• InChI: InChI=1S/C28H33FN6O2/c1-4-25(36)34-10-6-5-7-23(17-34)35-26-18(2)11-20(14-33-15-22(29)16-33)13-24(26)31-28(35)32-27(37)21-8-9-30-19(3)12-21/h4,8-9,11-13,22-23H,1,5-7,10,14-17H2,2-3H3,(H,31,32,37)/t23-/m1/s1
• InChIKey: WCIYIWDPEBHZME-HSZRJFAPSA-N
• XLogP: 4.19
• TPSA: 83.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.61
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3-fluoroazetidin-1-yl)methyl]-7-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide?

The IUPAC name of N-[5-[(3-fluoroazetidin-1-yl)methyl]-7-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide (CID 118223974) is N-[5-[(3-fluoroazetidin-1-yl)methyl]-7-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide.

What is the SMILES notation for N-[5-[(3-fluoroazetidin-1-yl)methyl]-7-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide?

The canonical SMILES for N-[5-[(3-fluoroazetidin-1-yl)methyl]-7-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide is C=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3ccnc(C)c3)nc3cc(CN4CC(F)C4)cc(C)c32)C1.

What is the InChIKey of N-[5-[(3-fluoroazetidin-1-yl)methyl]-7-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide?

The InChIKey is WCIYIWDPEBHZME-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H33FN6O2/c1-4-25(36)34-10-6-5-7-23(17-34)35-26-18(2)11-20(14-33-15-22(29)16-33)13-24(26)31-28(35)32-27(37)21-8-9-30-19(3)12-21/h4,8-9,11-13,22-23H,1,5-7,10,14-17H2,2-3H3,(H,31,32,37)/t23-/m1/s1.

What are the key properties of N-[5-[(3-fluoroazetidin-1-yl)methyl]-7-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide?

N-[5-[(3-fluoroazetidin-1-yl)methyl]-7-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide has a molecular weight of 504.61 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(3-fluoroazetidin-1-yl)methyl]-7-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide is sourced from PubChem (CID 118223974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).