2-(difluoromethoxy)-N-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]pyridine-4-carboxamide

About 2-(difluoromethoxy)-N-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]pyridine-4-carboxamide

2-(difluoromethoxy)-N-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]pyridine-4-carboxamide (PubChem CID 118224020) has the molecular formula C27H32F2N6O3 and a molecular weight of 526.59 g/mol. Its IUPAC name is 2-(difluoromethoxy)-N-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]pyridine-4-carboxamide.

Molecular Properties

Compound Name	2-(difluoromethoxy)-N-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]pyridine-4-carboxamide
PubChem CID	118224020
Molecular Formula	C27H32F2N6O3
Molecular Weight	526.59 g/mol
Exact Mass	526.25
IUPAC Name	2-(difluoromethoxy)-N-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]pyridine-4-carboxamide
SMILES	Cc1cccc2nc(NC(=O)c3ccnc(OC(F)F)c3)n([C@@H]3CCCCN(C(=O)/C=C/CN(C)C)C3)c12
InChI	InChI=1S/C27H32F2N6O3/c1-18-8-6-10-21-24(18)35(20-9-4-5-15-34(17-20)23(36)11-7-14-33(2)3)27(31-21)32-25(37)19-12-13-30-22(16-19)38-26(28)29/h6-8,10-13,16,20,26H,4-5,9,14-15,17H2,1-3H3,(H,31,32,37)/b11-7+/t20-/m1/s1
InChIKey	JCZBWKAZYQYRIU-WUTDNEBXSA-N
XLogP	4.26
TPSA	92.59 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	8
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.59
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethoxy)-N-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]pyridine-4-carboxamide?

The IUPAC name of 2-(difluoromethoxy)-N-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]pyridine-4-carboxamide (CID 118224020) is 2-(difluoromethoxy)-N-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]pyridine-4-carboxamide.

What is the SMILES notation for 2-(difluoromethoxy)-N-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]pyridine-4-carboxamide?

The canonical SMILES for 2-(difluoromethoxy)-N-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]pyridine-4-carboxamide is Cc1cccc2nc(NC(=O)c3ccnc(OC(F)F)c3)n([C@@H]3CCCCN(C(=O)/C=C/CN(C)C)C3)c12.

What is the InChIKey of 2-(difluoromethoxy)-N-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]pyridine-4-carboxamide?

The InChIKey is JCZBWKAZYQYRIU-WUTDNEBXSA-N. The full InChI is InChI=1S/C27H32F2N6O3/c1-18-8-6-10-21-24(18)35(20-9-4-5-15-34(17-20)23(36)11-7-14-33(2)3)27(31-21)32-25(37)19-12-13-30-22(16-19)38-26(28)29/h6-8,10-13,16,20,26H,4-5,9,14-15,17H2,1-3H3,(H,31,32,37)/b11-7+/t20-/m1/s1.

What are the key properties of 2-(difluoromethoxy)-N-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]pyridine-4-carboxamide?

2-(difluoromethoxy)-N-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]pyridine-4-carboxamide has a molecular weight of 526.59 g/mol, XLogP of 4.26, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(difluoromethoxy)-N-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]pyridine-4-carboxamide is sourced from PubChem (CID 118224020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).