6-chloro-5-cyano-4-[[3-[(3R)-3-hydroxybutyl]-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-2-carboxylic acid

C19H18ClN5O4 — CID 142478647

IUPAC6-chloro-5-cyano-4-[[3-[(3R)-3-hydroxybutyl]-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-2-carboxylic acid
SMILESC[C@@H](O)CCn1c(=O)n(C)c2ccc(Nc3cc(C(=O)O)nc(Cl)c3C#N)cc21
InChIInChI=1S/C19H18ClN5O4/c1-10(26)5-6-25-16-7-11(3-4-15(16)24(2)19(25)29)22-13-8-14(18(27)28)23-17(20)12(13)9-21/h3-4,7-8,10,26H,5-6H2,1-2H3,(H,22,23)(H,27,28)/t10-/m1/s1
InChIKeyNKXDENMTOMLUKM-SNVBAGLBSA-N
MW415.84 g/mol
LogP2.47
Rot. Bonds6

About 6-chloro-5-cyano-4-[[3-[(3R)-3-hydroxybutyl]-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-2-carboxylic acid

6-chloro-5-cyano-4-[[3-[(3R)-3-hydroxybutyl]-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-2-carboxylic acid (PubChem CID 142478647) has the molecular formula C19H18ClN5O4 and a molecular weight of 415.84 g/mol. Its IUPAC name is 6-chloro-5-cyano-4-[[3-[(3R)-3-hydroxybutyl]-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-chloro-5-cyano-4-[[3-[(3R)-3-hydroxybutyl]-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-2-carboxylic acid
PubChem CID142478647
Molecular FormulaC19H18ClN5O4
Molecular Weight415.84 g/mol
Exact Mass415.10
IUPAC Name6-chloro-5-cyano-4-[[3-[(3R)-3-hydroxybutyl]-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-2-carboxylic acid
SMILESC[C@@H](O)CCn1c(=O)n(C)c2ccc(Nc3cc(C(=O)O)nc(Cl)c3C#N)cc21
InChIInChI=1S/C19H18ClN5O4/c1-10(26)5-6-25-16-7-11(3-4-15(16)24(2)19(25)29)22-13-8-14(18(27)28)23-17(20)12(13)9-21/h3-4,7-8,10,26H,5-6H2,1-2H3,(H,22,23)(H,27,28)/t10-/m1/s1
InChIKeyNKXDENMTOMLUKM-SNVBAGLBSA-N
XLogP2.47
TPSA133.17 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.84
LogP ≤ 52.47
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-[(3R)-3-hydroxybutyl]-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-2-carboxylic acid?
The IUPAC name of 6-chloro-5-cyano-4-[[3-[(3R)-3-hydroxybutyl]-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-2-carboxylic acid (CID 142478647) is 6-chloro-5-cyano-4-[[3-[(3R)-3-hydroxybutyl]-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-chloro-5-cyano-4-[[3-[(3R)-3-hydroxybutyl]-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-2-carboxylic acid?
The canonical SMILES for 6-chloro-5-cyano-4-[[3-[(3R)-3-hydroxybutyl]-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-2-carboxylic acid is C[C@@H](O)CCn1c(=O)n(C)c2ccc(Nc3cc(C(=O)O)nc(Cl)c3C#N)cc21.
What is the InChIKey of 6-chloro-5-cyano-4-[[3-[(3R)-3-hydroxybutyl]-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-2-carboxylic acid?
The InChIKey is NKXDENMTOMLUKM-SNVBAGLBSA-N. The full InChI is InChI=1S/C19H18ClN5O4/c1-10(26)5-6-25-16-7-11(3-4-15(16)24(2)19(25)29)22-13-8-14(18(27)28)23-17(20)12(13)9-21/h3-4,7-8,10,26H,5-6H2,1-2H3,(H,22,23)(H,27,28)/t10-/m1/s1.
What are the key properties of 6-chloro-5-cyano-4-[[3-[(3R)-3-hydroxybutyl]-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-2-carboxylic acid?
6-chloro-5-cyano-4-[[3-[(3R)-3-hydroxybutyl]-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-2-carboxylic acid has a molecular weight of 415.84 g/mol, XLogP of 2.47, 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-[(3R)-3-hydroxybutyl]-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 142478647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).