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

C22H19ClF2N6O2 — CID 172521956

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

6-chloro-3-[[(1R)-1-[2-cyano-3-[3-(difluoromethyl)azetidin-1-yl]-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid (PubChem CID 172521956) has the molecular formula C22H19ClF2N6O2 and a molecular weight of 472.88 g/mol. Its IUPAC name is 6-chloro-3-[[(1R)-1-[2-cyano-3-[3-(difluoromethyl)azetidin-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-(difluoromethyl)azetidin-1-yl]-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid
• PubChem CID: 172521956
• Molecular Formula: C22H19ClF2N6O2
• Molecular Weight: 472.88 g/mol
• Exact Mass: 472.12
• IUPAC Name: 6-chloro-3-[[(1R)-1-[2-cyano-3-[3-(difluoromethyl)azetidin-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(F)F)C3)c(C#N)nc2c1
• InChI: InChI=1S/C22H19ClF2N6O2/c1-10-5-13(11(2)27-14-3-4-17(23)29-19(14)22(32)33)18-15(6-10)28-16(7-26)21(30-18)31-8-12(9-31)20(24)25/h3-6,11-12,20,27H,8-9H2,1-2H3,(H,32,33)/t11-/m1/s1
• InChIKey: CXCPFLZHWIUHIB-LLVKDONJSA-N
• XLogP: 4.43
• TPSA: 115.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.88
LogP ≤ 5	4.43
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-(difluoromethyl)azetidin-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-(difluoromethyl)azetidin-1-yl]-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid (CID 172521956) is 6-chloro-3-[[(1R)-1-[2-cyano-3-[3-(difluoromethyl)azetidin-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-(difluoromethyl)azetidin-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-(difluoromethyl)azetidin-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(F)F)C3)c(C#N)nc2c1.

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

The InChIKey is CXCPFLZHWIUHIB-LLVKDONJSA-N. The full InChI is InChI=1S/C22H19ClF2N6O2/c1-10-5-13(11(2)27-14-3-4-17(23)29-19(14)22(32)33)18-15(6-10)28-16(7-26)21(30-18)31-8-12(9-31)20(24)25/h3-6,11-12,20,27H,8-9H2,1-2H3,(H,32,33)/t11-/m1/s1.

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

6-chloro-3-[[(1R)-1-[2-cyano-3-[3-(difluoromethyl)azetidin-1-yl]-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid has a molecular weight of 472.88 g/mol, XLogP of 4.43, 6 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-(difluoromethyl)azetidin-1-yl]-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 172521956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).