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

C28H30F2IN5O4 — CID 118401984

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

2-(difluoromethyl)-N-[7-(iodomethyl)-6-[(3S)-oxolan-3-yl]oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]pyridine-4-carboxamide (PubChem CID 118401984) has the molecular formula C28H30F2IN5O4 and a molecular weight of 665.48 g/mol. Its IUPAC name is 2-(difluoromethyl)-N-[7-(iodomethyl)-6-[(3S)-oxolan-3-yl]oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 2-(difluoromethyl)-N-[7-(iodomethyl)-6-[(3S)-oxolan-3-yl]oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]pyridine-4-carboxamide
• PubChem CID: 118401984
• Molecular Formula: C28H30F2IN5O4
• Molecular Weight: 665.48 g/mol
• Exact Mass: 665.13
• IUPAC Name: 2-(difluoromethyl)-N-[7-(iodomethyl)-6-[(3S)-oxolan-3-yl]oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]pyridine-4-carboxamide
• SMILES: C=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3ccnc(C(F)F)c3)nc3ccc(O[C@H]4CCOC4)c(CI)c32)C1
• InChI: InChI=1S/C28H30F2IN5O4/c1-2-24(37)35-11-4-3-5-18(15-35)36-25-20(14-31)23(40-19-9-12-39-16-19)7-6-21(25)33-28(36)34-27(38)17-8-10-32-22(13-17)26(29)30/h2,6-8,10,13,18-19,26H,1,3-5,9,11-12,14-16H2,(H,33,34,38)/t18-,19+/m1/s1
• InChIKey: QVUBEJPQPOEUSK-MOPGFXCFSA-N
• XLogP: 5.46
• TPSA: 98.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.48
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-(difluoromethyl)-N-[7-(iodomethyl)-6-[(3S)-oxolan-3-yl]oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]pyridine-4-carboxamide (CID 118401984) is 2-(difluoromethyl)-N-[7-(iodomethyl)-6-[(3S)-oxolan-3-yl]oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]pyridine-4-carboxamide.

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

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

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

The InChIKey is QVUBEJPQPOEUSK-MOPGFXCFSA-N. The full InChI is InChI=1S/C28H30F2IN5O4/c1-2-24(37)35-11-4-3-5-18(15-35)36-25-20(14-31)23(40-19-9-12-39-16-19)7-6-21(25)33-28(36)34-27(38)17-8-10-32-22(13-17)26(29)30/h2,6-8,10,13,18-19,26H,1,3-5,9,11-12,14-16H2,(H,33,34,38)/t18-,19+/m1/s1.

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

2-(difluoromethyl)-N-[7-(iodomethyl)-6-[(3S)-oxolan-3-yl]oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]pyridine-4-carboxamide has a molecular weight of 665.48 g/mol, XLogP of 5.46, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(difluoromethyl)-N-[7-(iodomethyl)-6-[(3S)-oxolan-3-yl]oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]pyridine-4-carboxamide is sourced from PubChem (CID 118401984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).