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

C21H23ClN6O3 — CID 135387003

IUPAC6-chloro-5-cyano-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Nc2ccc3c(c2)n(CCC(C)(C)O)c(=O)n3C)c(C#N)c(Cl)n1
InChIInChI=1S/C21H23ClN6O3/c1-21(2,31)7-8-28-17-9-12(5-6-16(17)27(4)20(28)30)25-14-10-15(19(29)24-3)26-18(22)13(14)11-23/h5-6,9-10,31H,7-8H2,1-4H3,(H,24,29)(H,25,26)
InChIKeyCQLXRGLCHPRKBN-UHFFFAOYSA-N
MW442.91 g/mol
LogP2.52
Rot. Bonds6

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

6-chloro-5-cyano-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]-N-methylpyridine-2-carboxamide (PubChem CID 135387003) has the molecular formula C21H23ClN6O3 and a molecular weight of 442.91 g/mol. Its IUPAC name is 6-chloro-5-cyano-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name6-chloro-5-cyano-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]-N-methylpyridine-2-carboxamide
PubChem CID135387003
Molecular FormulaC21H23ClN6O3
Molecular Weight442.91 g/mol
Exact Mass442.15
IUPAC Name6-chloro-5-cyano-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Nc2ccc3c(c2)n(CCC(C)(C)O)c(=O)n3C)c(C#N)c(Cl)n1
InChIInChI=1S/C21H23ClN6O3/c1-21(2,31)7-8-28-17-9-12(5-6-16(17)27(4)20(28)30)25-14-10-15(19(29)24-3)26-18(22)13(14)11-23/h5-6,9-10,31H,7-8H2,1-4H3,(H,24,29)(H,25,26)
InChIKeyCQLXRGLCHPRKBN-UHFFFAOYSA-N
XLogP2.52
TPSA124.97 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.91
LogP ≤ 52.52
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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Related Compounds

2-Chloranyl-4-[[1-methyl-3-(3-methyl-3-oxidanyl-butyl)-2-oxidanylidene-benzimidazol-5-yl]amino]pyridine-3-carbonitrile
CID 135386866
US12110286, Example 36f
CID 135385847
US12110286, Example 1b
CID 135386016
US12110286, Example 7b
CID 135386052
US12110286, Example 7d
CID 135386077
US12110286, Example 7a
CID 135386373
US12110286, Example 7c
CID 135386739
US12110286, Example 36e
CID 135386751
US12110286, Example 1c
CID 135386853
US12110286, Example 27c
CID 135386872
US12110286, Example 3a
CID 135386917
US12110286, Example 27e
CID 135386950

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-cyano-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]-N-methylpyridine-2-carboxamide?
The IUPAC name of 6-chloro-5-cyano-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]-N-methylpyridine-2-carboxamide (CID 135387003) is 6-chloro-5-cyano-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 6-chloro-5-cyano-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 6-chloro-5-cyano-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(Nc2ccc3c(c2)n(CCC(C)(C)O)c(=O)n3C)c(C#N)c(Cl)n1.
What is the InChIKey of 6-chloro-5-cyano-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]-N-methylpyridine-2-carboxamide?
The InChIKey is CQLXRGLCHPRKBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN6O3/c1-21(2,31)7-8-28-17-9-12(5-6-16(17)27(4)20(28)30)25-14-10-15(19(29)24-3)26-18(22)13(14)11-23/h5-6,9-10,31H,7-8H2,1-4H3,(H,24,29)(H,25,26).
What are the key properties of 6-chloro-5-cyano-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]-N-methylpyridine-2-carboxamide?
6-chloro-5-cyano-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]-N-methylpyridine-2-carboxamide has a molecular weight of 442.91 g/mol, XLogP of 2.52, 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-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 135387003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).