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

C23H21ClF2N6O2 — CID 172522076

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

6-chloro-3-[[(1R)-1-[2-cyano-3-[(3R,5S)-3,5-difluoropiperidin-1-yl]-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid (PubChem CID 172522076) has the molecular formula C23H21ClF2N6O2 and a molecular weight of 486.91 g/mol. Its IUPAC name is 6-chloro-3-[[(1R)-1-[2-cyano-3-[(3R,5S)-3,5-difluoropiperidin-1-yl]-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-chloro-3-[[(1R)-1-[2-cyano-3-[(3R,5S)-3,5-difluoropiperidin-1-yl]-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid
• PubChem CID: 172522076
• Molecular Formula: C23H21ClF2N6O2
• Molecular Weight: 486.91 g/mol
• Exact Mass: 486.14
• IUPAC Name: 6-chloro-3-[[(1R)-1-[2-cyano-3-[(3R,5S)-3,5-difluoropiperidin-1-yl]-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid
• SMILES: Cc1cc([C@@H](C)Nc2ccc(Cl)nc2C(=O)O)c2nc(N3C[C@H](F)C[C@H](F)C3)c(C#N)nc2c1
• InChI: InChI=1S/C23H21ClF2N6O2/c1-11-5-15(12(2)28-16-3-4-19(24)30-21(16)23(33)34)20-17(6-11)29-18(8-27)22(31-20)32-9-13(25)7-14(26)10-32/h3-6,12-14,28H,7,9-10H2,1-2H3,(H,33,34)/t12-,13-,14+/m1/s1
• InChIKey: AEJPIHMPSQUZFX-MCIONIFRSA-N
• XLogP: 4.62
• TPSA: 115.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.91
LogP ≤ 5	4.62
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-[(3R,5S)-3,5-difluoropiperidin-1-yl]-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid?

The IUPAC name of 6-chloro-3-[[(1R)-1-[2-cyano-3-[(3R,5S)-3,5-difluoropiperidin-1-yl]-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid (CID 172522076) is 6-chloro-3-[[(1R)-1-[2-cyano-3-[(3R,5S)-3,5-difluoropiperidin-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-[(3R,5S)-3,5-difluoropiperidin-1-yl]-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid?

The canonical SMILES for 6-chloro-3-[[(1R)-1-[2-cyano-3-[(3R,5S)-3,5-difluoropiperidin-1-yl]-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid is Cc1cc([C@@H](C)Nc2ccc(Cl)nc2C(=O)O)c2nc(N3C[C@H](F)C[C@H](F)C3)c(C#N)nc2c1.

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

The InChIKey is AEJPIHMPSQUZFX-MCIONIFRSA-N. The full InChI is InChI=1S/C23H21ClF2N6O2/c1-11-5-15(12(2)28-16-3-4-19(24)30-21(16)23(33)34)20-17(6-11)29-18(8-27)22(31-20)32-9-13(25)7-14(26)10-32/h3-6,12-14,28H,7,9-10H2,1-2H3,(H,33,34)/t12-,13-,14+/m1/s1.

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

6-chloro-3-[[(1R)-1-[2-cyano-3-[(3R,5S)-3,5-difluoropiperidin-1-yl]-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid has a molecular weight of 486.91 g/mol, XLogP of 4.62, 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-[(3R,5S)-3,5-difluoropiperidin-1-yl]-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 172522076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).