6-chloro-3-[[(1R)-1-[2-cyano-3-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid

C24H21ClN8O2 — CID 172522124

About 6-chloro-3-[[(1R)-1-[2-cyano-3-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid

6-chloro-3-[[(1R)-1-[2-cyano-3-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid (PubChem CID 172522124) has the molecular formula C24H21ClN8O2 and a molecular weight of 488.94 g/mol. Its IUPAC name is 6-chloro-3-[[(1R)-1-[2-cyano-3-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-chloro-3-[[(1R)-1-[2-cyano-3-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid
• PubChem CID: 172522124
• Molecular Formula: C24H21ClN8O2
• Molecular Weight: 488.94 g/mol
• Exact Mass: 488.15
• IUPAC Name: 6-chloro-3-[[(1R)-1-[2-cyano-3-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid
• SMILES: Cc1cc([C@@H](C)Nc2ccc(Cl)nc2C(=O)O)c2nc(N3CCn4nccc4C3)c(C#N)nc2c1
• InChI: InChI=1S/C24H21ClN8O2/c1-13-9-16(14(2)28-17-3-4-20(25)30-22(17)24(34)35)21-18(10-13)29-19(11-26)23(31-21)32-7-8-33-15(12-32)5-6-27-33/h3-6,9-10,14,28H,7-8,12H2,1-2H3,(H,34,35)/t14-/m1/s1
• InChIKey: KQBJDFPCNCXCKR-CQSZACIVSA-N
• XLogP: 3.95
• TPSA: 132.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.94
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid?

The IUPAC name of 6-chloro-3-[[(1R)-1-[2-cyano-3-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid (CID 172522124) is 6-chloro-3-[[(1R)-1-[2-cyano-3-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-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-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid?

The canonical SMILES for 6-chloro-3-[[(1R)-1-[2-cyano-3-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid is Cc1cc([C@@H](C)Nc2ccc(Cl)nc2C(=O)O)c2nc(N3CCn4nccc4C3)c(C#N)nc2c1.

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

The InChIKey is KQBJDFPCNCXCKR-CQSZACIVSA-N. The full InChI is InChI=1S/C24H21ClN8O2/c1-13-9-16(14(2)28-17-3-4-20(25)30-22(17)24(34)35)21-18(10-13)29-19(11-26)23(31-21)32-7-8-33-15(12-32)5-6-27-33/h3-6,9-10,14,28H,7-8,12H2,1-2H3,(H,34,35)/t14-/m1/s1.

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

6-chloro-3-[[(1R)-1-[2-cyano-3-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid has a molecular weight of 488.94 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3-[[(1R)-1-[2-cyano-3-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 172522124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).