6-chloro-5-cyano-4-[[3-(3-hydroxybutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]-N-methylpyridine-2-carboxamide

C20H21ClN6O3 — CID 135385856

IUPAC6-chloro-5-cyano-4-[[3-(3-hydroxybutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Nc2ccc3c(c2)n(CCC(C)O)c(=O)n3C)c(C#N)c(Cl)n1
InChIInChI=1S/C20H21ClN6O3/c1-11(28)6-7-27-17-8-12(4-5-16(17)26(3)20(27)30)24-14-9-15(19(29)23-2)25-18(21)13(14)10-22/h4-5,8-9,11,28H,6-7H2,1-3H3,(H,23,29)(H,24,25)
InChIKeyWLWFQADZMYXXAK-UHFFFAOYSA-N
MW428.88 g/mol
LogP2.13
Rot. Bonds6

About 6-chloro-5-cyano-4-[[3-(3-hydroxybutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]-N-methylpyridine-2-carboxamide

6-chloro-5-cyano-4-[[3-(3-hydroxybutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]-N-methylpyridine-2-carboxamide (PubChem CID 135385856) has the molecular formula C20H21ClN6O3 and a molecular weight of 428.88 g/mol. Its IUPAC name is 6-chloro-5-cyano-4-[[3-(3-hydroxybutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name6-chloro-5-cyano-4-[[3-(3-hydroxybutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]-N-methylpyridine-2-carboxamide
PubChem CID135385856
Molecular FormulaC20H21ClN6O3
Molecular Weight428.88 g/mol
Exact Mass428.14
IUPAC Name6-chloro-5-cyano-4-[[3-(3-hydroxybutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Nc2ccc3c(c2)n(CCC(C)O)c(=O)n3C)c(C#N)c(Cl)n1
InChIInChI=1S/C20H21ClN6O3/c1-11(28)6-7-27-17-8-12(4-5-16(17)26(3)20(27)30)24-14-9-15(19(29)23-2)25-18(21)13(14)10-22/h4-5,8-9,11,28H,6-7H2,1-3H3,(H,23,29)(H,24,25)
InChIKeyWLWFQADZMYXXAK-UHFFFAOYSA-N
XLogP2.13
TPSA124.97 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.88
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 6-chloro-5-cyano-4-[[3-(3-hydroxybutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]-N-methylpyridine-2-carboxamide?
The IUPAC name of 6-chloro-5-cyano-4-[[3-(3-hydroxybutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]-N-methylpyridine-2-carboxamide (CID 135385856) is 6-chloro-5-cyano-4-[[3-(3-hydroxybutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 6-chloro-5-cyano-4-[[3-(3-hydroxybutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 6-chloro-5-cyano-4-[[3-(3-hydroxybutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(Nc2ccc3c(c2)n(CCC(C)O)c(=O)n3C)c(C#N)c(Cl)n1.
What is the InChIKey of 6-chloro-5-cyano-4-[[3-(3-hydroxybutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]-N-methylpyridine-2-carboxamide?
The InChIKey is WLWFQADZMYXXAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN6O3/c1-11(28)6-7-27-17-8-12(4-5-16(17)26(3)20(27)30)24-14-9-15(19(29)23-2)25-18(21)13(14)10-22/h4-5,8-9,11,28H,6-7H2,1-3H3,(H,23,29)(H,24,25).
What are the key properties of 6-chloro-5-cyano-4-[[3-(3-hydroxybutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]-N-methylpyridine-2-carboxamide?
6-chloro-5-cyano-4-[[3-(3-hydroxybutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]-N-methylpyridine-2-carboxamide has a molecular weight of 428.88 g/mol, XLogP of 2.13, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-cyano-4-[[3-(3-hydroxybutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 135385856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).