6-chloro-3-[[(1R)-1-[2-cyano-7-methyl-3-(7,7,9,9-tetrafluoro-3-azabicyclo[3.3.1]nonan-3-yl)quinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid

C26H23ClF4N6O2 — CID 172521776

About 6-chloro-3-[[(1R)-1-[2-cyano-7-methyl-3-(7,7,9,9-tetrafluoro-3-azabicyclo[3.3.1]nonan-3-yl)quinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid

6-chloro-3-[[(1R)-1-[2-cyano-7-methyl-3-(7,7,9,9-tetrafluoro-3-azabicyclo[3.3.1]nonan-3-yl)quinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid (PubChem CID 172521776) has the molecular formula C26H23ClF4N6O2 and a molecular weight of 562.96 g/mol. Its IUPAC name is 6-chloro-3-[[(1R)-1-[2-cyano-7-methyl-3-(7,7,9,9-tetrafluoro-3-azabicyclo[3.3.1]nonan-3-yl)quinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-chloro-3-[[(1R)-1-[2-cyano-7-methyl-3-(7,7,9,9-tetrafluoro-3-azabicyclo[3.3.1]nonan-3-yl)quinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid
• PubChem CID: 172521776
• Molecular Formula: C26H23ClF4N6O2
• Molecular Weight: 562.96 g/mol
• Exact Mass: 562.15
• IUPAC Name: 6-chloro-3-[[(1R)-1-[2-cyano-7-methyl-3-(7,7,9,9-tetrafluoro-3-azabicyclo[3.3.1]nonan-3-yl)quinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid
• SMILES: Cc1cc([C@@H](C)Nc2ccc(Cl)nc2C(=O)O)c2nc(N3CC4CC(F)(F)CC(C3)C4(F)F)c(C#N)nc2c1
• InChI: InChI=1S/C26H23ClF4N6O2/c1-12-5-16(13(2)33-17-3-4-20(27)35-22(17)24(38)39)21-18(6-12)34-19(9-32)23(36-21)37-10-14-7-25(28,29)8-15(11-37)26(14,30)31/h3-6,13-15,33H,7-8,10-11H2,1-2H3,(H,38,39)/t13-,14?,15?/m1/s1
• InChIKey: UCJSVWPHNHLOND-WLYUNCDWSA-N
• XLogP: 5.85
• TPSA: 115.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.96
LogP ≤ 5	5.85
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-7-methyl-3-(7,7,9,9-tetrafluoro-3-azabicyclo[3.3.1]nonan-3-yl)quinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid?

The IUPAC name of 6-chloro-3-[[(1R)-1-[2-cyano-7-methyl-3-(7,7,9,9-tetrafluoro-3-azabicyclo[3.3.1]nonan-3-yl)quinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid (CID 172521776) is 6-chloro-3-[[(1R)-1-[2-cyano-7-methyl-3-(7,7,9,9-tetrafluoro-3-azabicyclo[3.3.1]nonan-3-yl)quinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid.

What is the SMILES notation for 6-chloro-3-[[(1R)-1-[2-cyano-7-methyl-3-(7,7,9,9-tetrafluoro-3-azabicyclo[3.3.1]nonan-3-yl)quinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid?

The canonical SMILES for 6-chloro-3-[[(1R)-1-[2-cyano-7-methyl-3-(7,7,9,9-tetrafluoro-3-azabicyclo[3.3.1]nonan-3-yl)quinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid is Cc1cc([C@@H](C)Nc2ccc(Cl)nc2C(=O)O)c2nc(N3CC4CC(F)(F)CC(C3)C4(F)F)c(C#N)nc2c1.

What is the InChIKey of 6-chloro-3-[[(1R)-1-[2-cyano-7-methyl-3-(7,7,9,9-tetrafluoro-3-azabicyclo[3.3.1]nonan-3-yl)quinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid?

The InChIKey is UCJSVWPHNHLOND-WLYUNCDWSA-N. The full InChI is InChI=1S/C26H23ClF4N6O2/c1-12-5-16(13(2)33-17-3-4-20(27)35-22(17)24(38)39)21-18(6-12)34-19(9-32)23(36-21)37-10-14-7-25(28,29)8-15(11-37)26(14,30)31/h3-6,13-15,33H,7-8,10-11H2,1-2H3,(H,38,39)/t13-,14?,15?/m1/s1.

What are the key properties of 6-chloro-3-[[(1R)-1-[2-cyano-7-methyl-3-(7,7,9,9-tetrafluoro-3-azabicyclo[3.3.1]nonan-3-yl)quinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid?

6-chloro-3-[[(1R)-1-[2-cyano-7-methyl-3-(7,7,9,9-tetrafluoro-3-azabicyclo[3.3.1]nonan-3-yl)quinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid has a molecular weight of 562.96 g/mol, XLogP of 5.85, 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-7-methyl-3-(7,7,9,9-tetrafluoro-3-azabicyclo[3.3.1]nonan-3-yl)quinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 172521776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).