N-[7-chloro-1-[1-[4-(3,3-difluoropyrrolidin-1-yl)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide

C28H31ClF2N6O2 — CID 140679993

IUPACN-[7-chloro-1-[1-[4-(3,3-difluoropyrrolidin-1-yl)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide
SMILESCc1cc(C(=O)Nc2nc3cccc(Cl)c3n2C2CCCCN(C(=O)C=CCN3CCC(F)(F)C3)C2)ccn1
InChIInChI=1S/C28H31ClF2N6O2/c1-19-16-20(10-12-32-19)26(39)34-27-33-23-8-4-7-22(29)25(23)37(27)21-6-2-3-14-36(17-21)24(38)9-5-13-35-15-11-28(30,31)18-35/h4-5,7-10,12,16,21H,2-3,6,11,13-15,17-18H2,1H3,(H,33,34,39)
InChIKeyCNYNRRKRUYZSPN-UHFFFAOYSA-N
MW557.05 g/mol
LogP5.10
Rot. Bonds6

About N-[7-chloro-1-[1-[4-(3,3-difluoropyrrolidin-1-yl)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide

N-[7-chloro-1-[1-[4-(3,3-difluoropyrrolidin-1-yl)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide (PubChem CID 140679993) has the molecular formula C28H31ClF2N6O2 and a molecular weight of 557.05 g/mol. Its IUPAC name is N-[7-chloro-1-[1-[4-(3,3-difluoropyrrolidin-1-yl)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide.

Molecular Properties

Compound NameN-[7-chloro-1-[1-[4-(3,3-difluoropyrrolidin-1-yl)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide
PubChem CID140679993
Molecular FormulaC28H31ClF2N6O2
Molecular Weight557.05 g/mol
Exact Mass556.22
IUPAC NameN-[7-chloro-1-[1-[4-(3,3-difluoropyrrolidin-1-yl)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide
SMILESCc1cc(C(=O)Nc2nc3cccc(Cl)c3n2C2CCCCN(C(=O)C=CCN3CCC(F)(F)C3)C2)ccn1
InChIInChI=1S/C28H31ClF2N6O2/c1-19-16-20(10-12-32-19)26(39)34-27-33-23-8-4-7-22(29)25(23)37(27)21-6-2-3-14-36(17-21)24(38)9-5-13-35-15-11-28(30,31)18-35/h4-5,7-10,12,16,21H,2-3,6,11,13-15,17-18H2,1H3,(H,33,34,39)
InChIKeyCNYNRRKRUYZSPN-UHFFFAOYSA-N
XLogP5.10
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.05
LogP ≤ 55.10
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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Related Compounds

N-[7-chloro-1-[1-[4-(cyclopropylamino)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide
CID 123786991
N-[1-[1-[4-(tert-butylamino)but-2-enoyl]azepan-3-yl]-7-chlorobenzimidazol-2-yl]-2-methylpyridine-4-carboxamide
CID 140679988
N-[7-chloro-1-[1-[4-(dimethylamino)-4-methylpent-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide
CID 140679989
tert-butyl N-[(E)-4-[(3R)-3-[7-chloro-2-[(2-methylpyridine-4-carbonyl)amino]benzimidazol-1-yl]azepan-1-yl]-4-oxobut-2-enyl]-N-methylcarbamate
CID 118223855
N-[7-chloro-1-[1-[4-(methylamino)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-2,6-dimethylpyridine-4-carboxamide
CID 123726005
N-[7-chloro-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-2,6-dimethylpyridine-4-carboxamide
CID 72703988
N-[6-chloro-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-5-methylbenzimidazol-2-yl]-2-methylpyridine-4-carboxamide
CID 118228938
N-[7-chloro-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]pyridazine-4-carboxamide
CID 118224061
N-[7-chloro-1-[1-[4-(dimethylamino)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-2-dimethylphosphoryl-6-methylpyridine-4-carboxamide
CID 123403076
5,6-dichloro-N-[1-[1-[4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]pyridine-3-carboxamide
CID 154175150
N-[6-chloro-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-5-methoxybenzimidazol-2-yl]-2-methylpyridine-4-carboxamide
CID 118223864
N-[1-(1-but-2-enoylazepan-3-yl)-7-chloro-6-(2-pyrrolidin-1-ylethoxy)benzimidazol-2-yl]-2-methylpyridine-4-carboxamide
CID 140679986

Frequently Asked Questions

What is the IUPAC name of N-[7-chloro-1-[1-[4-(3,3-difluoropyrrolidin-1-yl)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide?
The IUPAC name of N-[7-chloro-1-[1-[4-(3,3-difluoropyrrolidin-1-yl)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide (CID 140679993) is N-[7-chloro-1-[1-[4-(3,3-difluoropyrrolidin-1-yl)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide.
What is the SMILES notation for N-[7-chloro-1-[1-[4-(3,3-difluoropyrrolidin-1-yl)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide?
The canonical SMILES for N-[7-chloro-1-[1-[4-(3,3-difluoropyrrolidin-1-yl)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide is Cc1cc(C(=O)Nc2nc3cccc(Cl)c3n2C2CCCCN(C(=O)C=CCN3CCC(F)(F)C3)C2)ccn1.
What is the InChIKey of N-[7-chloro-1-[1-[4-(3,3-difluoropyrrolidin-1-yl)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide?
The InChIKey is CNYNRRKRUYZSPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClF2N6O2/c1-19-16-20(10-12-32-19)26(39)34-27-33-23-8-4-7-22(29)25(23)37(27)21-6-2-3-14-36(17-21)24(38)9-5-13-35-15-11-28(30,31)18-35/h4-5,7-10,12,16,21H,2-3,6,11,13-15,17-18H2,1H3,(H,33,34,39).
What are the key properties of N-[7-chloro-1-[1-[4-(3,3-difluoropyrrolidin-1-yl)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide?
N-[7-chloro-1-[1-[4-(3,3-difluoropyrrolidin-1-yl)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide has a molecular weight of 557.05 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-chloro-1-[1-[4-(3,3-difluoropyrrolidin-1-yl)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide is sourced from PubChem (CID 140679993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).