2-chloro-4-[[3-[(2S)-2-hydroxybutyl]-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-3-carbonitrile

C18H18ClN5O2 — CID 146035908

IUPAC2-chloro-4-[[3-[(2S)-2-hydroxybutyl]-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-3-carbonitrile
SMILESCC[C@H](O)Cn1c(=O)n(C)c2ccc(Nc3ccnc(Cl)c3C#N)cc21
InChIInChI=1S/C18H18ClN5O2/c1-3-12(25)10-24-16-8-11(4-5-15(16)23(2)18(24)26)22-14-6-7-21-17(19)13(14)9-20/h4-8,12,25H,3,10H2,1-2H3,(H,21,22)/t12-/m0/s1
InChIKeyYYQGUWHFXVXQOO-LBPRGKRZSA-N
MW371.83 g/mol
LogP2.77
Rot. Bonds5

About 2-chloro-4-[[3-[(2S)-2-hydroxybutyl]-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-3-carbonitrile

2-chloro-4-[[3-[(2S)-2-hydroxybutyl]-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-3-carbonitrile (PubChem CID 146035908) has the molecular formula C18H18ClN5O2 and a molecular weight of 371.83 g/mol. Its IUPAC name is 2-chloro-4-[[3-[(2S)-2-hydroxybutyl]-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-chloro-4-[[3-[(2S)-2-hydroxybutyl]-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-3-carbonitrile
PubChem CID146035908
Molecular FormulaC18H18ClN5O2
Molecular Weight371.83 g/mol
Exact Mass371.11
IUPAC Name2-chloro-4-[[3-[(2S)-2-hydroxybutyl]-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-3-carbonitrile
SMILESCC[C@H](O)Cn1c(=O)n(C)c2ccc(Nc3ccnc(Cl)c3C#N)cc21
InChIInChI=1S/C18H18ClN5O2/c1-3-12(25)10-24-16-8-11(4-5-15(16)23(2)18(24)26)22-14-6-7-21-17(19)13(14)9-20/h4-8,12,25H,3,10H2,1-2H3,(H,21,22)/t12-/m0/s1
InChIKeyYYQGUWHFXVXQOO-LBPRGKRZSA-N
XLogP2.77
TPSA95.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.83
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 2-chloro-4-[[3-[(2S)-2-hydroxybutyl]-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-3-carbonitrile 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 2-chloro-4-[[3-[(2S)-2-hydroxybutyl]-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-3-carbonitrile?
The IUPAC name of 2-chloro-4-[[3-[(2S)-2-hydroxybutyl]-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-3-carbonitrile (CID 146035908) is 2-chloro-4-[[3-[(2S)-2-hydroxybutyl]-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-3-carbonitrile.
What is the SMILES notation for 2-chloro-4-[[3-[(2S)-2-hydroxybutyl]-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-3-carbonitrile?
The canonical SMILES for 2-chloro-4-[[3-[(2S)-2-hydroxybutyl]-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-3-carbonitrile is CC[C@H](O)Cn1c(=O)n(C)c2ccc(Nc3ccnc(Cl)c3C#N)cc21.
What is the InChIKey of 2-chloro-4-[[3-[(2S)-2-hydroxybutyl]-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-3-carbonitrile?
The InChIKey is YYQGUWHFXVXQOO-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H18ClN5O2/c1-3-12(25)10-24-16-8-11(4-5-15(16)23(2)18(24)26)22-14-6-7-21-17(19)13(14)9-20/h4-8,12,25H,3,10H2,1-2H3,(H,21,22)/t12-/m0/s1.
What are the key properties of 2-chloro-4-[[3-[(2S)-2-hydroxybutyl]-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-3-carbonitrile?
2-chloro-4-[[3-[(2S)-2-hydroxybutyl]-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-3-carbonitrile has a molecular weight of 371.83 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[3-[(2S)-2-hydroxybutyl]-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-3-carbonitrile is sourced from PubChem (CID 146035908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).