2-chloro-4-[[1-methyl-2-oxo-3-(3-oxopentyl)benzimidazol-5-yl]amino]pyridine-3-carbonitrile

C19H18ClN5O2 — CID 135386389

IUPAC2-chloro-4-[[1-methyl-2-oxo-3-(3-oxopentyl)benzimidazol-5-yl]amino]pyridine-3-carbonitrile
SMILESCCC(=O)CCn1c(=O)n(C)c2ccc(Nc3ccnc(Cl)c3C#N)cc21
InChIInChI=1S/C19H18ClN5O2/c1-3-13(26)7-9-25-17-10-12(4-5-16(17)24(2)19(25)27)23-15-6-8-22-18(20)14(15)11-21/h4-6,8,10H,3,7,9H2,1-2H3,(H,22,23)
InChIKeyOSSUBIKMZGTSKP-UHFFFAOYSA-N
MW383.84 g/mol
LogP3.37
Rot. Bonds6

About 2-chloro-4-[[1-methyl-2-oxo-3-(3-oxopentyl)benzimidazol-5-yl]amino]pyridine-3-carbonitrile

2-chloro-4-[[1-methyl-2-oxo-3-(3-oxopentyl)benzimidazol-5-yl]amino]pyridine-3-carbonitrile (PubChem CID 135386389) has the molecular formula C19H18ClN5O2 and a molecular weight of 383.84 g/mol. Its IUPAC name is 2-chloro-4-[[1-methyl-2-oxo-3-(3-oxopentyl)benzimidazol-5-yl]amino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-chloro-4-[[1-methyl-2-oxo-3-(3-oxopentyl)benzimidazol-5-yl]amino]pyridine-3-carbonitrile
PubChem CID135386389
Molecular FormulaC19H18ClN5O2
Molecular Weight383.84 g/mol
Exact Mass383.11
IUPAC Name2-chloro-4-[[1-methyl-2-oxo-3-(3-oxopentyl)benzimidazol-5-yl]amino]pyridine-3-carbonitrile
SMILESCCC(=O)CCn1c(=O)n(C)c2ccc(Nc3ccnc(Cl)c3C#N)cc21
InChIInChI=1S/C19H18ClN5O2/c1-3-13(26)7-9-25-17-10-12(4-5-16(17)24(2)19(25)27)23-15-6-8-22-18(20)14(15)11-21/h4-6,8,10H,3,7,9H2,1-2H3,(H,22,23)
InChIKeyOSSUBIKMZGTSKP-UHFFFAOYSA-N
XLogP3.37
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.84
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[1-methyl-2-oxo-3-(3-oxopentyl)benzimidazol-5-yl]amino]pyridine-3-carbonitrile?
The IUPAC name of 2-chloro-4-[[1-methyl-2-oxo-3-(3-oxopentyl)benzimidazol-5-yl]amino]pyridine-3-carbonitrile (CID 135386389) is 2-chloro-4-[[1-methyl-2-oxo-3-(3-oxopentyl)benzimidazol-5-yl]amino]pyridine-3-carbonitrile.
What is the SMILES notation for 2-chloro-4-[[1-methyl-2-oxo-3-(3-oxopentyl)benzimidazol-5-yl]amino]pyridine-3-carbonitrile?
The canonical SMILES for 2-chloro-4-[[1-methyl-2-oxo-3-(3-oxopentyl)benzimidazol-5-yl]amino]pyridine-3-carbonitrile is CCC(=O)CCn1c(=O)n(C)c2ccc(Nc3ccnc(Cl)c3C#N)cc21.
What is the InChIKey of 2-chloro-4-[[1-methyl-2-oxo-3-(3-oxopentyl)benzimidazol-5-yl]amino]pyridine-3-carbonitrile?
The InChIKey is OSSUBIKMZGTSKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN5O2/c1-3-13(26)7-9-25-17-10-12(4-5-16(17)24(2)19(25)27)23-15-6-8-22-18(20)14(15)11-21/h4-6,8,10H,3,7,9H2,1-2H3,(H,22,23).
What are the key properties of 2-chloro-4-[[1-methyl-2-oxo-3-(3-oxopentyl)benzimidazol-5-yl]amino]pyridine-3-carbonitrile?
2-chloro-4-[[1-methyl-2-oxo-3-(3-oxopentyl)benzimidazol-5-yl]amino]pyridine-3-carbonitrile has a molecular weight of 383.84 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[1-methyl-2-oxo-3-(3-oxopentyl)benzimidazol-5-yl]amino]pyridine-3-carbonitrile is sourced from PubChem (CID 135386389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).