6-chloro-3-[[(1R)-1-(2-cyano-3,7-dimethylquinoxalin-5-yl)ethyl]amino]pyridine-2-carboxylic acid

C19H16ClN5O2 — CID 172521045

IUPAC6-chloro-3-[[(1R)-1-(2-cyano-3,7-dimethylquinoxalin-5-yl)ethyl]amino]pyridine-2-carboxylic acid
SMILESCc1cc([C@@H](C)Nc2ccc(Cl)nc2C(=O)O)c2nc(C)c(C#N)nc2c1
InChIInChI=1S/C19H16ClN5O2/c1-9-6-12(17-14(7-9)24-15(8-21)11(3)23-17)10(2)22-13-4-5-16(20)25-18(13)19(26)27/h4-7,10,22H,1-3H3,(H,26,27)/t10-/m1/s1
InChIKeyAQNJIRGKORXTEH-SNVBAGLBSA-N
MW381.82 g/mol
LogP4.04
Rot. Bonds4

About 6-chloro-3-[[(1R)-1-(2-cyano-3,7-dimethylquinoxalin-5-yl)ethyl]amino]pyridine-2-carboxylic acid

6-chloro-3-[[(1R)-1-(2-cyano-3,7-dimethylquinoxalin-5-yl)ethyl]amino]pyridine-2-carboxylic acid (PubChem CID 172521045) has the molecular formula C19H16ClN5O2 and a molecular weight of 381.82 g/mol. Its IUPAC name is 6-chloro-3-[[(1R)-1-(2-cyano-3,7-dimethylquinoxalin-5-yl)ethyl]amino]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-chloro-3-[[(1R)-1-(2-cyano-3,7-dimethylquinoxalin-5-yl)ethyl]amino]pyridine-2-carboxylic acid
PubChem CID172521045
Molecular FormulaC19H16ClN5O2
Molecular Weight381.82 g/mol
Exact Mass381.10
IUPAC Name6-chloro-3-[[(1R)-1-(2-cyano-3,7-dimethylquinoxalin-5-yl)ethyl]amino]pyridine-2-carboxylic acid
SMILESCc1cc([C@@H](C)Nc2ccc(Cl)nc2C(=O)O)c2nc(C)c(C#N)nc2c1
InChIInChI=1S/C19H16ClN5O2/c1-9-6-12(17-14(7-9)24-15(8-21)11(3)23-17)10(2)22-13-4-5-16(20)25-18(13)19(26)27/h4-7,10,22H,1-3H3,(H,26,27)/t10-/m1/s1
InChIKeyAQNJIRGKORXTEH-SNVBAGLBSA-N
XLogP4.04
TPSA111.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.82
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-3-[[(1R)-1-(2-cyano-3,7-dimethylquinoxalin-5-yl)ethyl]amino]pyridine-2-carboxylic acid?
The IUPAC name of 6-chloro-3-[[(1R)-1-(2-cyano-3,7-dimethylquinoxalin-5-yl)ethyl]amino]pyridine-2-carboxylic acid (CID 172521045) is 6-chloro-3-[[(1R)-1-(2-cyano-3,7-dimethylquinoxalin-5-yl)ethyl]amino]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-chloro-3-[[(1R)-1-(2-cyano-3,7-dimethylquinoxalin-5-yl)ethyl]amino]pyridine-2-carboxylic acid?
The canonical SMILES for 6-chloro-3-[[(1R)-1-(2-cyano-3,7-dimethylquinoxalin-5-yl)ethyl]amino]pyridine-2-carboxylic acid is Cc1cc([C@@H](C)Nc2ccc(Cl)nc2C(=O)O)c2nc(C)c(C#N)nc2c1.
What is the InChIKey of 6-chloro-3-[[(1R)-1-(2-cyano-3,7-dimethylquinoxalin-5-yl)ethyl]amino]pyridine-2-carboxylic acid?
The InChIKey is AQNJIRGKORXTEH-SNVBAGLBSA-N. The full InChI is InChI=1S/C19H16ClN5O2/c1-9-6-12(17-14(7-9)24-15(8-21)11(3)23-17)10(2)22-13-4-5-16(20)25-18(13)19(26)27/h4-7,10,22H,1-3H3,(H,26,27)/t10-/m1/s1.
What are the key properties of 6-chloro-3-[[(1R)-1-(2-cyano-3,7-dimethylquinoxalin-5-yl)ethyl]amino]pyridine-2-carboxylic acid?
6-chloro-3-[[(1R)-1-(2-cyano-3,7-dimethylquinoxalin-5-yl)ethyl]amino]pyridine-2-carboxylic acid has a molecular weight of 381.82 g/mol, XLogP of 4.04, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[[(1R)-1-(2-cyano-3,7-dimethylquinoxalin-5-yl)ethyl]amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 172521045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).