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

C24H23ClF2N6O2 — CID 172521461

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

6-chloro-3-[[(1R)-1-[2-cyano-3-(3,3-difluoro-4,4-dimethylpyrrolidin-1-yl)-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid (PubChem CID 172521461) has the molecular formula C24H23ClF2N6O2 and a molecular weight of 500.94 g/mol. Its IUPAC name is 6-chloro-3-[[(1R)-1-[2-cyano-3-(3,3-difluoro-4,4-dimethylpyrrolidin-1-yl)-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-chloro-3-[[(1R)-1-[2-cyano-3-(3,3-difluoro-4,4-dimethylpyrrolidin-1-yl)-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid
• PubChem CID: 172521461
• Molecular Formula: C24H23ClF2N6O2
• Molecular Weight: 500.94 g/mol
• Exact Mass: 500.15
• IUPAC Name: 6-chloro-3-[[(1R)-1-[2-cyano-3-(3,3-difluoro-4,4-dimethylpyrrolidin-1-yl)-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid
• SMILES: Cc1cc([C@@H](C)Nc2ccc(Cl)nc2C(=O)O)c2nc(N3CC(C)(C)C(F)(F)C3)c(C#N)nc2c1
• InChI: InChI=1S/C24H23ClF2N6O2/c1-12-7-14(13(2)29-15-5-6-18(25)31-20(15)22(34)35)19-16(8-12)30-17(9-28)21(32-19)33-10-23(3,4)24(26,27)11-33/h5-8,13,29H,10-11H2,1-4H3,(H,34,35)/t13-/m1/s1
• InChIKey: OLAKOLZVWAPNQO-CYBMUJFWSA-N
• XLogP: 5.21
• TPSA: 115.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.94
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[[(1R)-1-[2-cyano-3-(3,3-difluoro-4,4-dimethylpyrrolidin-1-yl)-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid?

The IUPAC name of 6-chloro-3-[[(1R)-1-[2-cyano-3-(3,3-difluoro-4,4-dimethylpyrrolidin-1-yl)-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid (CID 172521461) is 6-chloro-3-[[(1R)-1-[2-cyano-3-(3,3-difluoro-4,4-dimethylpyrrolidin-1-yl)-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid.

What is the SMILES notation for 6-chloro-3-[[(1R)-1-[2-cyano-3-(3,3-difluoro-4,4-dimethylpyrrolidin-1-yl)-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid?

The canonical SMILES for 6-chloro-3-[[(1R)-1-[2-cyano-3-(3,3-difluoro-4,4-dimethylpyrrolidin-1-yl)-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid is Cc1cc([C@@H](C)Nc2ccc(Cl)nc2C(=O)O)c2nc(N3CC(C)(C)C(F)(F)C3)c(C#N)nc2c1.

What is the InChIKey of 6-chloro-3-[[(1R)-1-[2-cyano-3-(3,3-difluoro-4,4-dimethylpyrrolidin-1-yl)-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid?

The InChIKey is OLAKOLZVWAPNQO-CYBMUJFWSA-N. The full InChI is InChI=1S/C24H23ClF2N6O2/c1-12-7-14(13(2)29-15-5-6-18(25)31-20(15)22(34)35)19-16(8-12)30-17(9-28)21(32-19)33-10-23(3,4)24(26,27)11-33/h5-8,13,29H,10-11H2,1-4H3,(H,34,35)/t13-/m1/s1.

What are the key properties of 6-chloro-3-[[(1R)-1-[2-cyano-3-(3,3-difluoro-4,4-dimethylpyrrolidin-1-yl)-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid?

6-chloro-3-[[(1R)-1-[2-cyano-3-(3,3-difluoro-4,4-dimethylpyrrolidin-1-yl)-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid has a molecular weight of 500.94 g/mol, XLogP of 5.21, 5 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-(3,3-difluoro-4,4-dimethylpyrrolidin-1-yl)-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 172521461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).