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

C24H24ClF2N7O2 — CID 172521742

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

6-chloro-3-[[(1R)-1-[2-cyano-3-[4-(2,2-difluoroethyl)piperazin-1-yl]-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid (PubChem CID 172521742) has the molecular formula C24H24ClF2N7O2 and a molecular weight of 515.95 g/mol. Its IUPAC name is 6-chloro-3-[[(1R)-1-[2-cyano-3-[4-(2,2-difluoroethyl)piperazin-1-yl]-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-chloro-3-[[(1R)-1-[2-cyano-3-[4-(2,2-difluoroethyl)piperazin-1-yl]-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid
• PubChem CID: 172521742
• Molecular Formula: C24H24ClF2N7O2
• Molecular Weight: 515.95 g/mol
• Exact Mass: 515.16
• IUPAC Name: 6-chloro-3-[[(1R)-1-[2-cyano-3-[4-(2,2-difluoroethyl)piperazin-1-yl]-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid
• SMILES: Cc1cc([C@@H](C)Nc2ccc(Cl)nc2C(=O)O)c2nc(N3CCN(CC(F)F)CC3)c(C#N)nc2c1
• InChI: InChI=1S/C24H24ClF2N7O2/c1-13-9-15(14(2)29-16-3-4-19(25)31-22(16)24(35)36)21-17(10-13)30-18(11-28)23(32-21)34-7-5-33(6-8-34)12-20(26)27/h3-4,9-10,14,20,29H,5-8,12H2,1-2H3,(H,35,36)/t14-/m1/s1
• InChIKey: VXHOVIXHJXZWBN-CQSZACIVSA-N
• XLogP: 4.12
• TPSA: 118.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.95
LogP ≤ 5	4.12
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-[4-(2,2-difluoroethyl)piperazin-1-yl]-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid?

The IUPAC name of 6-chloro-3-[[(1R)-1-[2-cyano-3-[4-(2,2-difluoroethyl)piperazin-1-yl]-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid (CID 172521742) is 6-chloro-3-[[(1R)-1-[2-cyano-3-[4-(2,2-difluoroethyl)piperazin-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-[4-(2,2-difluoroethyl)piperazin-1-yl]-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid?

The canonical SMILES for 6-chloro-3-[[(1R)-1-[2-cyano-3-[4-(2,2-difluoroethyl)piperazin-1-yl]-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid is Cc1cc([C@@H](C)Nc2ccc(Cl)nc2C(=O)O)c2nc(N3CCN(CC(F)F)CC3)c(C#N)nc2c1.

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

The InChIKey is VXHOVIXHJXZWBN-CQSZACIVSA-N. The full InChI is InChI=1S/C24H24ClF2N7O2/c1-13-9-15(14(2)29-16-3-4-19(25)31-22(16)24(35)36)21-17(10-13)30-18(11-28)23(32-21)34-7-5-33(6-8-34)12-20(26)27/h3-4,9-10,14,20,29H,5-8,12H2,1-2H3,(H,35,36)/t14-/m1/s1.

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

6-chloro-3-[[(1R)-1-[2-cyano-3-[4-(2,2-difluoroethyl)piperazin-1-yl]-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid has a molecular weight of 515.95 g/mol, XLogP of 4.12, 7 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-[4-(2,2-difluoroethyl)piperazin-1-yl]-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 172521742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).