6-chloro-3-[[(1R)-1-[2-cyano-3-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid

C24H21ClF2N6O2 — CID 172522088

About 6-chloro-3-[[(1R)-1-[2-cyano-3-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid

6-chloro-3-[[(1R)-1-[2-cyano-3-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid (PubChem CID 172522088) has the molecular formula C24H21ClF2N6O2 and a molecular weight of 498.92 g/mol. Its IUPAC name is 6-chloro-3-[[(1R)-1-[2-cyano-3-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-chloro-3-[[(1R)-1-[2-cyano-3-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid
• PubChem CID: 172522088
• Molecular Formula: C24H21ClF2N6O2
• Molecular Weight: 498.92 g/mol
• Exact Mass: 498.14
• IUPAC Name: 6-chloro-3-[[(1R)-1-[2-cyano-3-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid
• SMILES: Cc1cc([C@@H](C)Nc2ccc(Cl)nc2C(=O)O)c2nc(N3CC4(C3)CC(F)(F)C4)c(C#N)nc2c1
• InChI: InChI=1S/C24H21ClF2N6O2/c1-12-5-14(13(2)29-15-3-4-18(25)31-20(15)22(34)35)19-16(6-12)30-17(7-28)21(32-19)33-10-23(11-33)8-24(26,27)9-23/h3-6,13,29H,8-11H2,1-2H3,(H,34,35)/t13-/m1/s1
• InChIKey: JLPLSCUPSYAOKL-CYBMUJFWSA-N
• XLogP: 4.97
• TPSA: 115.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.92
LogP ≤ 5	4.97
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-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid?

The IUPAC name of 6-chloro-3-[[(1R)-1-[2-cyano-3-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid (CID 172522088) is 6-chloro-3-[[(1R)-1-[2-cyano-3-(6,6-difluoro-2-azaspiro[3.3]heptan-2-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-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid?

The canonical SMILES for 6-chloro-3-[[(1R)-1-[2-cyano-3-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid is Cc1cc([C@@H](C)Nc2ccc(Cl)nc2C(=O)O)c2nc(N3CC4(C3)CC(F)(F)C4)c(C#N)nc2c1.

What is the InChIKey of 6-chloro-3-[[(1R)-1-[2-cyano-3-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid?

The InChIKey is JLPLSCUPSYAOKL-CYBMUJFWSA-N. The full InChI is InChI=1S/C24H21ClF2N6O2/c1-12-5-14(13(2)29-15-3-4-18(25)31-20(15)22(34)35)19-16(6-12)30-17(7-28)21(32-19)33-10-23(11-33)8-24(26,27)9-23/h3-6,13,29H,8-11H2,1-2H3,(H,34,35)/t13-/m1/s1.

What are the key properties of 6-chloro-3-[[(1R)-1-[2-cyano-3-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid?

6-chloro-3-[[(1R)-1-[2-cyano-3-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid has a molecular weight of 498.92 g/mol, XLogP of 4.97, 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-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 172522088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).