6-chloro-3-[[(1R)-1-[2-cyano-3-(4-methoxyphenyl)-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid

C25H20ClN5O3 — CID 172521342

IUPAC6-chloro-3-[[(1R)-1-[2-cyano-3-(4-methoxyphenyl)-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid
SMILESCOc1ccc(-c2nc3c([C@@H](C)Nc4ccc(Cl)nc4C(=O)O)cc(C)cc3nc2C#N)cc1
InChIInChI=1S/C25H20ClN5O3/c1-13-10-17(14(2)28-18-8-9-21(26)30-24(18)25(32)33)23-19(11-13)29-20(12-27)22(31-23)15-4-6-16(34-3)7-5-15/h4-11,14,28H,1-3H3,(H,32,33)/t14-/m1/s1
InChIKeyLOCFICSIYYGICB-CQSZACIVSA-N
MW473.92 g/mol
LogP5.41
Rot. Bonds6

About 6-chloro-3-[[(1R)-1-[2-cyano-3-(4-methoxyphenyl)-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid

6-chloro-3-[[(1R)-1-[2-cyano-3-(4-methoxyphenyl)-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid (PubChem CID 172521342) has the molecular formula C25H20ClN5O3 and a molecular weight of 473.92 g/mol. Its IUPAC name is 6-chloro-3-[[(1R)-1-[2-cyano-3-(4-methoxyphenyl)-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-chloro-3-[[(1R)-1-[2-cyano-3-(4-methoxyphenyl)-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid
PubChem CID172521342
Molecular FormulaC25H20ClN5O3
Molecular Weight473.92 g/mol
Exact Mass473.13
IUPAC Name6-chloro-3-[[(1R)-1-[2-cyano-3-(4-methoxyphenyl)-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid
SMILESCOc1ccc(-c2nc3c([C@@H](C)Nc4ccc(Cl)nc4C(=O)O)cc(C)cc3nc2C#N)cc1
InChIInChI=1S/C25H20ClN5O3/c1-13-10-17(14(2)28-18-8-9-21(26)30-24(18)25(32)33)23-19(11-13)29-20(12-27)22(31-23)15-4-6-16(34-3)7-5-15/h4-11,14,28H,1-3H3,(H,32,33)/t14-/m1/s1
InChIKeyLOCFICSIYYGICB-CQSZACIVSA-N
XLogP5.41
TPSA121.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.92
LogP ≤ 55.41
H-Bond Donors ≤ 52
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 6-chloro-3-[[(1R)-1-[2-cyano-3-(4-methoxyphenyl)-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid?
The IUPAC name of 6-chloro-3-[[(1R)-1-[2-cyano-3-(4-methoxyphenyl)-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid (CID 172521342) is 6-chloro-3-[[(1R)-1-[2-cyano-3-(4-methoxyphenyl)-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-chloro-3-[[(1R)-1-[2-cyano-3-(4-methoxyphenyl)-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid?
The canonical SMILES for 6-chloro-3-[[(1R)-1-[2-cyano-3-(4-methoxyphenyl)-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid is COc1ccc(-c2nc3c([C@@H](C)Nc4ccc(Cl)nc4C(=O)O)cc(C)cc3nc2C#N)cc1.
What is the InChIKey of 6-chloro-3-[[(1R)-1-[2-cyano-3-(4-methoxyphenyl)-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid?
The InChIKey is LOCFICSIYYGICB-CQSZACIVSA-N. The full InChI is InChI=1S/C25H20ClN5O3/c1-13-10-17(14(2)28-18-8-9-21(26)30-24(18)25(32)33)23-19(11-13)29-20(12-27)22(31-23)15-4-6-16(34-3)7-5-15/h4-11,14,28H,1-3H3,(H,32,33)/t14-/m1/s1.
What are the key properties of 6-chloro-3-[[(1R)-1-[2-cyano-3-(4-methoxyphenyl)-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid?
6-chloro-3-[[(1R)-1-[2-cyano-3-(4-methoxyphenyl)-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid has a molecular weight of 473.92 g/mol, XLogP of 5.41, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[[(1R)-1-[2-cyano-3-(4-methoxyphenyl)-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 172521342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).