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

C25H26ClN7O3 — CID 172521627

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

6-chloro-3-[[(1R)-1-[2-cyano-3-[(3S)-3-(dimethylcarbamoyl)pyrrolidin-1-yl]-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid (PubChem CID 172521627) has the molecular formula C25H26ClN7O3 and a molecular weight of 507.98 g/mol. Its IUPAC name is 6-chloro-3-[[(1R)-1-[2-cyano-3-[(3S)-3-(dimethylcarbamoyl)pyrrolidin-1-yl]-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-chloro-3-[[(1R)-1-[2-cyano-3-[(3S)-3-(dimethylcarbamoyl)pyrrolidin-1-yl]-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid
• PubChem CID: 172521627
• Molecular Formula: C25H26ClN7O3
• Molecular Weight: 507.98 g/mol
• Exact Mass: 507.18
• IUPAC Name: 6-chloro-3-[[(1R)-1-[2-cyano-3-[(3S)-3-(dimethylcarbamoyl)pyrrolidin-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@H](C(=O)N(C)C)C3)c(C#N)nc2c1
• InChI: InChI=1S/C25H26ClN7O3/c1-13-9-16(14(2)28-17-5-6-20(26)30-22(17)25(35)36)21-18(10-13)29-19(11-27)23(31-21)33-8-7-15(12-33)24(34)32(3)4/h5-6,9-10,14-15,28H,7-8,12H2,1-4H3,(H,35,36)/t14-,15+/m1/s1
• InChIKey: LOCPHTHZOLBBLR-CABCVRRESA-N
• XLogP: 3.64
• TPSA: 135.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.98
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[(3S)-3-(dimethylcarbamoyl)pyrrolidin-1-yl]-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid?

The IUPAC name of 6-chloro-3-[[(1R)-1-[2-cyano-3-[(3S)-3-(dimethylcarbamoyl)pyrrolidin-1-yl]-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid (CID 172521627) is 6-chloro-3-[[(1R)-1-[2-cyano-3-[(3S)-3-(dimethylcarbamoyl)pyrrolidin-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-[(3S)-3-(dimethylcarbamoyl)pyrrolidin-1-yl]-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid?

The canonical SMILES for 6-chloro-3-[[(1R)-1-[2-cyano-3-[(3S)-3-(dimethylcarbamoyl)pyrrolidin-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@H](C(=O)N(C)C)C3)c(C#N)nc2c1.

What is the InChIKey of 6-chloro-3-[[(1R)-1-[2-cyano-3-[(3S)-3-(dimethylcarbamoyl)pyrrolidin-1-yl]-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid?

The InChIKey is LOCPHTHZOLBBLR-CABCVRRESA-N. The full InChI is InChI=1S/C25H26ClN7O3/c1-13-9-16(14(2)28-17-5-6-20(26)30-22(17)25(35)36)21-18(10-13)29-19(11-27)23(31-21)33-8-7-15(12-33)24(34)32(3)4/h5-6,9-10,14-15,28H,7-8,12H2,1-4H3,(H,35,36)/t14-,15+/m1/s1.

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

6-chloro-3-[[(1R)-1-[2-cyano-3-[(3S)-3-(dimethylcarbamoyl)pyrrolidin-1-yl]-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid has a molecular weight of 507.98 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3-[[(1R)-1-[2-cyano-3-[(3S)-3-(dimethylcarbamoyl)pyrrolidin-1-yl]-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 172521627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).