N-[7-chloro-6-[(3S)-oxolan-3-yl]oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-(difluoromethyl)pyridine-4-carboxamide

C27H28ClF2N5O4 — CID 118401999

About N-[7-chloro-6-[(3S)-oxolan-3-yl]oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-(difluoromethyl)pyridine-4-carboxamide

N-[7-chloro-6-[(3S)-oxolan-3-yl]oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-(difluoromethyl)pyridine-4-carboxamide (PubChem CID 118401999) has the molecular formula C27H28ClF2N5O4 and a molecular weight of 560.00 g/mol. Its IUPAC name is N-[7-chloro-6-[(3S)-oxolan-3-yl]oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-(difluoromethyl)pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[7-chloro-6-[(3S)-oxolan-3-yl]oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-(difluoromethyl)pyridine-4-carboxamide
• PubChem CID: 118401999
• Molecular Formula: C27H28ClF2N5O4
• Molecular Weight: 560.00 g/mol
• Exact Mass: 559.18
• IUPAC Name: N-[7-chloro-6-[(3S)-oxolan-3-yl]oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-(difluoromethyl)pyridine-4-carboxamide
• SMILES: C=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3ccnc(C(F)F)c3)nc3ccc(O[C@H]4CCOC4)c(Cl)c32)C1
• InChI: InChI=1S/C27H28ClF2N5O4/c1-2-22(36)34-11-4-3-5-17(14-34)35-24-19(6-7-21(23(24)28)39-18-9-12-38-15-18)32-27(35)33-26(37)16-8-10-31-20(13-16)25(29)30/h2,6-8,10,13,17-18,25H,1,3-5,9,11-12,14-15H2,(H,32,33,37)/t17-,18+/m1/s1
• InChIKey: XYYQNYVLTGTGPR-MSOLQXFVSA-N
• XLogP: 5.18
• TPSA: 98.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.00
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[7-chloro-6-[(3S)-oxolan-3-yl]oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-(difluoromethyl)pyridine-4-carboxamide?

The IUPAC name of N-[7-chloro-6-[(3S)-oxolan-3-yl]oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-(difluoromethyl)pyridine-4-carboxamide (CID 118401999) is N-[7-chloro-6-[(3S)-oxolan-3-yl]oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-(difluoromethyl)pyridine-4-carboxamide.

What is the SMILES notation for N-[7-chloro-6-[(3S)-oxolan-3-yl]oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-(difluoromethyl)pyridine-4-carboxamide?

The canonical SMILES for N-[7-chloro-6-[(3S)-oxolan-3-yl]oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-(difluoromethyl)pyridine-4-carboxamide is C=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3ccnc(C(F)F)c3)nc3ccc(O[C@H]4CCOC4)c(Cl)c32)C1.

What is the InChIKey of N-[7-chloro-6-[(3S)-oxolan-3-yl]oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-(difluoromethyl)pyridine-4-carboxamide?

The InChIKey is XYYQNYVLTGTGPR-MSOLQXFVSA-N. The full InChI is InChI=1S/C27H28ClF2N5O4/c1-2-22(36)34-11-4-3-5-17(14-34)35-24-19(6-7-21(23(24)28)39-18-9-12-38-15-18)32-27(35)33-26(37)16-8-10-31-20(13-16)25(29)30/h2,6-8,10,13,17-18,25H,1,3-5,9,11-12,14-15H2,(H,32,33,37)/t17-,18+/m1/s1.

What are the key properties of N-[7-chloro-6-[(3S)-oxolan-3-yl]oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-(difluoromethyl)pyridine-4-carboxamide?

N-[7-chloro-6-[(3S)-oxolan-3-yl]oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-(difluoromethyl)pyridine-4-carboxamide has a molecular weight of 560.00 g/mol, XLogP of 5.18, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-chloro-6-[(3S)-oxolan-3-yl]oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-(difluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 118401999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).