N-[7-chloro-6-(oxan-4-yloxy)-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide

C28H32ClN5O4 — CID 118401931

IUPACN-[7-chloro-6-(oxan-4-yloxy)-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide
SMILESC=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3ccnc(C)c3)nc3ccc(OC4CCOCC4)c(Cl)c32)C1
InChIInChI=1S/C28H32ClN5O4/c1-3-24(35)33-13-5-4-6-20(17-33)34-26-22(7-8-23(25(26)29)38-21-10-14-37-15-11-21)31-28(34)32-27(36)19-9-12-30-18(2)16-19/h3,7-9,12,16,20-21H,1,4-6,10-11,13-15,17H2,2H3,(H,31,32,36)/t20-/m1/s1
InChIKeyRCSHISLZAHPAOI-HXUWFJFHSA-N
MW538.05 g/mol
LogP4.94
Rot. Bonds6

About N-[7-chloro-6-(oxan-4-yloxy)-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide

N-[7-chloro-6-(oxan-4-yloxy)-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide (PubChem CID 118401931) has the molecular formula C28H32ClN5O4 and a molecular weight of 538.05 g/mol. Its IUPAC name is N-[7-chloro-6-(oxan-4-yloxy)-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide.

Molecular Properties

Compound NameN-[7-chloro-6-(oxan-4-yloxy)-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide
PubChem CID118401931
Molecular FormulaC28H32ClN5O4
Molecular Weight538.05 g/mol
Exact Mass537.21
IUPAC NameN-[7-chloro-6-(oxan-4-yloxy)-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide
SMILESC=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3ccnc(C)c3)nc3ccc(OC4CCOCC4)c(Cl)c32)C1
InChIInChI=1S/C28H32ClN5O4/c1-3-24(35)33-13-5-4-6-20(17-33)34-26-22(7-8-23(25(26)29)38-21-10-14-37-15-11-21)31-28(34)32-27(36)19-9-12-30-18(2)16-19/h3,7-9,12,16,20-21H,1,4-6,10-11,13-15,17H2,2H3,(H,31,32,36)/t20-/m1/s1
InChIKeyRCSHISLZAHPAOI-HXUWFJFHSA-N
XLogP4.94
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.05
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[7-chloro-6-(oxan-4-yloxy)-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[7-chloro-6-(oxan-4-yloxy)-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide?
The IUPAC name of N-[7-chloro-6-(oxan-4-yloxy)-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide (CID 118401931) is N-[7-chloro-6-(oxan-4-yloxy)-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide.
What is the SMILES notation for N-[7-chloro-6-(oxan-4-yloxy)-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide?
The canonical SMILES for N-[7-chloro-6-(oxan-4-yloxy)-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide is C=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3ccnc(C)c3)nc3ccc(OC4CCOCC4)c(Cl)c32)C1.
What is the InChIKey of N-[7-chloro-6-(oxan-4-yloxy)-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide?
The InChIKey is RCSHISLZAHPAOI-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H32ClN5O4/c1-3-24(35)33-13-5-4-6-20(17-33)34-26-22(7-8-23(25(26)29)38-21-10-14-37-15-11-21)31-28(34)32-27(36)19-9-12-30-18(2)16-19/h3,7-9,12,16,20-21H,1,4-6,10-11,13-15,17H2,2H3,(H,31,32,36)/t20-/m1/s1.
What are the key properties of N-[7-chloro-6-(oxan-4-yloxy)-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide?
N-[7-chloro-6-(oxan-4-yloxy)-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide has a molecular weight of 538.05 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-chloro-6-(oxan-4-yloxy)-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide is sourced from PubChem (CID 118401931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).