2-methyl-N-[1-[(3R)-1-prop-2-enoylazepan-3-yl]-7-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxybenzimidazol-2-yl]pyridine-4-carboxamide

C30H35F3N6O3 — CID 118401873

About 2-methyl-N-[1-[(3R)-1-prop-2-enoylazepan-3-yl]-7-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxybenzimidazol-2-yl]pyridine-4-carboxamide

2-methyl-N-[1-[(3R)-1-prop-2-enoylazepan-3-yl]-7-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxybenzimidazol-2-yl]pyridine-4-carboxamide (PubChem CID 118401873) has the molecular formula C30H35F3N6O3 and a molecular weight of 584.64 g/mol. Its IUPAC name is 2-methyl-N-[1-[(3R)-1-prop-2-enoylazepan-3-yl]-7-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxybenzimidazol-2-yl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 2-methyl-N-[1-[(3R)-1-prop-2-enoylazepan-3-yl]-7-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxybenzimidazol-2-yl]pyridine-4-carboxamide
• PubChem CID: 118401873
• Molecular Formula: C30H35F3N6O3
• Molecular Weight: 584.64 g/mol
• Exact Mass: 584.27
• IUPAC Name: 2-methyl-N-[1-[(3R)-1-prop-2-enoylazepan-3-yl]-7-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxybenzimidazol-2-yl]pyridine-4-carboxamide
• SMILES: C=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3ccnc(C)c3)nc3cccc(OC4CCN(CC(F)(F)F)CC4)c32)C1
• InChI: InChI=1S/C30H35F3N6O3/c1-3-26(40)38-14-5-4-7-22(18-38)39-27-24(35-29(39)36-28(41)21-10-13-34-20(2)17-21)8-6-9-25(27)42-23-11-15-37(16-12-23)19-30(31,32)33/h3,6,8-10,13,17,22-23H,1,4-5,7,11-12,14-16,18-19H2,2H3,(H,35,36,41)/t22-/m1/s1
• InChIKey: FMPBAXHUZIGSHQ-JOCHJYFZSA-N
• XLogP: 5.14
• TPSA: 92.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.64
LogP ≤ 5	5.14
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 2-methyl-N-[1-[(3R)-1-prop-2-enoylazepan-3-yl]-7-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxybenzimidazol-2-yl]pyridine-4-carboxamide?

The IUPAC name of 2-methyl-N-[1-[(3R)-1-prop-2-enoylazepan-3-yl]-7-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxybenzimidazol-2-yl]pyridine-4-carboxamide (CID 118401873) is 2-methyl-N-[1-[(3R)-1-prop-2-enoylazepan-3-yl]-7-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxybenzimidazol-2-yl]pyridine-4-carboxamide.

What is the SMILES notation for 2-methyl-N-[1-[(3R)-1-prop-2-enoylazepan-3-yl]-7-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxybenzimidazol-2-yl]pyridine-4-carboxamide?

The canonical SMILES for 2-methyl-N-[1-[(3R)-1-prop-2-enoylazepan-3-yl]-7-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxybenzimidazol-2-yl]pyridine-4-carboxamide is C=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3ccnc(C)c3)nc3cccc(OC4CCN(CC(F)(F)F)CC4)c32)C1.

What is the InChIKey of 2-methyl-N-[1-[(3R)-1-prop-2-enoylazepan-3-yl]-7-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxybenzimidazol-2-yl]pyridine-4-carboxamide?

The InChIKey is FMPBAXHUZIGSHQ-JOCHJYFZSA-N. The full InChI is InChI=1S/C30H35F3N6O3/c1-3-26(40)38-14-5-4-7-22(18-38)39-27-24(35-29(39)36-28(41)21-10-13-34-20(2)17-21)8-6-9-25(27)42-23-11-15-37(16-12-23)19-30(31,32)33/h3,6,8-10,13,17,22-23H,1,4-5,7,11-12,14-16,18-19H2,2H3,(H,35,36,41)/t22-/m1/s1.

What are the key properties of 2-methyl-N-[1-[(3R)-1-prop-2-enoylazepan-3-yl]-7-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxybenzimidazol-2-yl]pyridine-4-carboxamide?

2-methyl-N-[1-[(3R)-1-prop-2-enoylazepan-3-yl]-7-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxybenzimidazol-2-yl]pyridine-4-carboxamide has a molecular weight of 584.64 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N-[1-[(3R)-1-prop-2-enoylazepan-3-yl]-7-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxybenzimidazol-2-yl]pyridine-4-carboxamide is sourced from PubChem (CID 118401873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).