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

C27H31F3N6O2 — CID 72703991

IUPACN-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCc1cccc2nc(NC(=O)c3ccnc(C(F)(F)F)c3)n([C@@H]3CCCCN(C(=O)/C=C/CN(C)C)C3)c12
InChIInChI=1S/C27H31F3N6O2/c1-18-8-6-10-21-24(18)36(20-9-4-5-15-35(17-20)23(37)11-7-14-34(2)3)26(32-21)33-25(38)19-12-13-31-22(16-19)27(28,29)30/h6-8,10-13,16,20H,4-5,9,14-15,17H2,1-3H3,(H,32,33,38)/b11-7+/t20-/m1/s1
InChIKeyXILZLQGBIXBPPH-WUTDNEBXSA-N
MW528.58 g/mol
LogP4.68
Rot. Bonds6

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

N-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 72703991) has the molecular formula C27H31F3N6O2 and a molecular weight of 528.58 g/mol. Its IUPAC name is N-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide
PubChem CID72703991
Molecular FormulaC27H31F3N6O2
Molecular Weight528.58 g/mol
Exact Mass528.25
IUPAC NameN-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCc1cccc2nc(NC(=O)c3ccnc(C(F)(F)F)c3)n([C@@H]3CCCCN(C(=O)/C=C/CN(C)C)C3)c12
InChIInChI=1S/C27H31F3N6O2/c1-18-8-6-10-21-24(18)36(20-9-4-5-15-35(17-20)23(37)11-7-14-34(2)3)26(32-21)33-25(38)19-12-13-31-22(16-19)27(28,29)30/h6-8,10-13,16,20H,4-5,9,14-15,17H2,1-3H3,(H,32,33,38)/b11-7+/t20-/m1/s1
InChIKeyXILZLQGBIXBPPH-WUTDNEBXSA-N
XLogP4.68
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.58
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The IUPAC name of N-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide (CID 72703991) is N-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide.
What is the SMILES notation for N-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The canonical SMILES for N-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide is Cc1cccc2nc(NC(=O)c3ccnc(C(F)(F)F)c3)n([C@@H]3CCCCN(C(=O)/C=C/CN(C)C)C3)c12.
What is the InChIKey of N-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The InChIKey is XILZLQGBIXBPPH-WUTDNEBXSA-N. The full InChI is InChI=1S/C27H31F3N6O2/c1-18-8-6-10-21-24(18)36(20-9-4-5-15-35(17-20)23(37)11-7-14-34(2)3)26(32-21)33-25(38)19-12-13-31-22(16-19)27(28,29)30/h6-8,10-13,16,20H,4-5,9,14-15,17H2,1-3H3,(H,32,33,38)/b11-7+/t20-/m1/s1.
What are the key properties of N-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide?
N-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide has a molecular weight of 528.58 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 72703991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).