N-[1-(1-but-2-enoylazepan-3-yl)-7-chloro-6-(2-pyrrolidin-1-ylethoxy)benzimidazol-2-yl]-2-methylpyridine-4-carboxamide

C30H37ClN6O3 — CID 140679986

IUPACN-[1-(1-but-2-enoylazepan-3-yl)-7-chloro-6-(2-pyrrolidin-1-ylethoxy)benzimidazol-2-yl]-2-methylpyridine-4-carboxamide
SMILESCC=CC(=O)N1CCCCC(n2c(NC(=O)c3ccnc(C)c3)nc3ccc(OCCN4CCCC4)c(Cl)c32)C1
InChIInChI=1S/C30H37ClN6O3/c1-3-8-26(38)36-16-5-4-9-23(20-36)37-28-24(33-30(37)34-29(39)22-12-13-32-21(2)19-22)10-11-25(27(28)31)40-18-17-35-14-6-7-15-35/h3,8,10-13,19,23H,4-7,9,14-18,20H2,1-2H3,(H,33,34,39)
InChIKeyAAQCNKXELQZHGC-UHFFFAOYSA-N
MW565.12 g/mol
LogP5.25
Rot. Bonds8

About N-[1-(1-but-2-enoylazepan-3-yl)-7-chloro-6-(2-pyrrolidin-1-ylethoxy)benzimidazol-2-yl]-2-methylpyridine-4-carboxamide

N-[1-(1-but-2-enoylazepan-3-yl)-7-chloro-6-(2-pyrrolidin-1-ylethoxy)benzimidazol-2-yl]-2-methylpyridine-4-carboxamide (PubChem CID 140679986) has the molecular formula C30H37ClN6O3 and a molecular weight of 565.12 g/mol. Its IUPAC name is N-[1-(1-but-2-enoylazepan-3-yl)-7-chloro-6-(2-pyrrolidin-1-ylethoxy)benzimidazol-2-yl]-2-methylpyridine-4-carboxamide.

Molecular Properties

Compound NameN-[1-(1-but-2-enoylazepan-3-yl)-7-chloro-6-(2-pyrrolidin-1-ylethoxy)benzimidazol-2-yl]-2-methylpyridine-4-carboxamide
PubChem CID140679986
Molecular FormulaC30H37ClN6O3
Molecular Weight565.12 g/mol
Exact Mass564.26
IUPAC NameN-[1-(1-but-2-enoylazepan-3-yl)-7-chloro-6-(2-pyrrolidin-1-ylethoxy)benzimidazol-2-yl]-2-methylpyridine-4-carboxamide
SMILESCC=CC(=O)N1CCCCC(n2c(NC(=O)c3ccnc(C)c3)nc3ccc(OCCN4CCCC4)c(Cl)c32)C1
InChIInChI=1S/C30H37ClN6O3/c1-3-8-26(38)36-16-5-4-9-23(20-36)37-28-24(33-30(37)34-29(39)22-12-13-32-21(2)19-22)10-11-25(27(28)31)40-18-17-35-14-6-7-15-35/h3,8,10-13,19,23H,4-7,9,14-18,20H2,1-2H3,(H,33,34,39)
InChIKeyAAQCNKXELQZHGC-UHFFFAOYSA-N
XLogP5.25
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.12
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[7-chloro-6-methoxy-2-[(2-methylpyridine-4-carbonyl)amino]benzimidazol-1-yl]azepane-1-carboxylate
CID 123878928
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-[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-[4-(dimethylamino)-4-methylpent-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide
CID 140679989
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-[7-chloro-5-(2-oxopropyl)-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]-2-methylpyridine-4-carboxamide
CID 158065322
N-[9-chloro-7-oxo-1-(1-prop-2-enoylazepan-3-yl)-8H-imidazo[4,5-g][1,4]benzoxazin-2-yl]-2-methylpyridine-4-carboxamide
CID 144927533
N-[9-chloro-7-oxo-1-[(3R)-1-prop-2-enoylazepan-3-yl]-8H-imidazo[4,5-g][1,4]benzoxazin-2-yl]-2-methylpyridine-4-carboxamide
CID 126732131
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
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-(1-ethylpiperidin-4-yl)oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide
CID 129290612

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-but-2-enoylazepan-3-yl)-7-chloro-6-(2-pyrrolidin-1-ylethoxy)benzimidazol-2-yl]-2-methylpyridine-4-carboxamide?
The IUPAC name of N-[1-(1-but-2-enoylazepan-3-yl)-7-chloro-6-(2-pyrrolidin-1-ylethoxy)benzimidazol-2-yl]-2-methylpyridine-4-carboxamide (CID 140679986) is N-[1-(1-but-2-enoylazepan-3-yl)-7-chloro-6-(2-pyrrolidin-1-ylethoxy)benzimidazol-2-yl]-2-methylpyridine-4-carboxamide.
What is the SMILES notation for N-[1-(1-but-2-enoylazepan-3-yl)-7-chloro-6-(2-pyrrolidin-1-ylethoxy)benzimidazol-2-yl]-2-methylpyridine-4-carboxamide?
The canonical SMILES for N-[1-(1-but-2-enoylazepan-3-yl)-7-chloro-6-(2-pyrrolidin-1-ylethoxy)benzimidazol-2-yl]-2-methylpyridine-4-carboxamide is CC=CC(=O)N1CCCCC(n2c(NC(=O)c3ccnc(C)c3)nc3ccc(OCCN4CCCC4)c(Cl)c32)C1.
What is the InChIKey of N-[1-(1-but-2-enoylazepan-3-yl)-7-chloro-6-(2-pyrrolidin-1-ylethoxy)benzimidazol-2-yl]-2-methylpyridine-4-carboxamide?
The InChIKey is AAQCNKXELQZHGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37ClN6O3/c1-3-8-26(38)36-16-5-4-9-23(20-36)37-28-24(33-30(37)34-29(39)22-12-13-32-21(2)19-22)10-11-25(27(28)31)40-18-17-35-14-6-7-15-35/h3,8,10-13,19,23H,4-7,9,14-18,20H2,1-2H3,(H,33,34,39).
What are the key properties of N-[1-(1-but-2-enoylazepan-3-yl)-7-chloro-6-(2-pyrrolidin-1-ylethoxy)benzimidazol-2-yl]-2-methylpyridine-4-carboxamide?
N-[1-(1-but-2-enoylazepan-3-yl)-7-chloro-6-(2-pyrrolidin-1-ylethoxy)benzimidazol-2-yl]-2-methylpyridine-4-carboxamide has a molecular weight of 565.12 g/mol, XLogP of 5.25, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-but-2-enoylazepan-3-yl)-7-chloro-6-(2-pyrrolidin-1-ylethoxy)benzimidazol-2-yl]-2-methylpyridine-4-carboxamide is sourced from PubChem (CID 140679986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).