6-chloro-3-[[(1R)-1-[2-cyano-3-(3,3-difluoropyrrolidin-1-yl)-7-(trifluoromethyl)quinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid

C22H16ClF5N6O2 — CID 172521535

About 6-chloro-3-[[(1R)-1-[2-cyano-3-(3,3-difluoropyrrolidin-1-yl)-7-(trifluoromethyl)quinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid

6-chloro-3-[[(1R)-1-[2-cyano-3-(3,3-difluoropyrrolidin-1-yl)-7-(trifluoromethyl)quinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid (PubChem CID 172521535) has the molecular formula C22H16ClF5N6O2 and a molecular weight of 526.85 g/mol. Its IUPAC name is 6-chloro-3-[[(1R)-1-[2-cyano-3-(3,3-difluoropyrrolidin-1-yl)-7-(trifluoromethyl)quinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-chloro-3-[[(1R)-1-[2-cyano-3-(3,3-difluoropyrrolidin-1-yl)-7-(trifluoromethyl)quinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid
• PubChem CID: 172521535
• Molecular Formula: C22H16ClF5N6O2
• Molecular Weight: 526.85 g/mol
• Exact Mass: 526.09
• IUPAC Name: 6-chloro-3-[[(1R)-1-[2-cyano-3-(3,3-difluoropyrrolidin-1-yl)-7-(trifluoromethyl)quinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid
• SMILES: C[C@@H](Nc1ccc(Cl)nc1C(=O)O)c1cc(C(F)(F)F)cc2nc(C#N)c(N3CCC(F)(F)C3)nc12
• InChI: InChI=1S/C22H16ClF5N6O2/c1-10(30-13-2-3-16(23)32-18(13)20(35)36)12-6-11(22(26,27)28)7-14-17(12)33-19(15(8-29)31-14)34-5-4-21(24,25)9-34/h2-3,6-7,10,30H,4-5,9H2,1H3,(H,35,36)/t10-/m1/s1
• InChIKey: WZMVZIALJIIWSR-SNVBAGLBSA-N
• XLogP: 5.29
• TPSA: 115.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.85
LogP ≤ 5	5.29
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-(3,3-difluoropyrrolidin-1-yl)-7-(trifluoromethyl)quinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid?

The IUPAC name of 6-chloro-3-[[(1R)-1-[2-cyano-3-(3,3-difluoropyrrolidin-1-yl)-7-(trifluoromethyl)quinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid (CID 172521535) is 6-chloro-3-[[(1R)-1-[2-cyano-3-(3,3-difluoropyrrolidin-1-yl)-7-(trifluoromethyl)quinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid.

What is the SMILES notation for 6-chloro-3-[[(1R)-1-[2-cyano-3-(3,3-difluoropyrrolidin-1-yl)-7-(trifluoromethyl)quinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid?

The canonical SMILES for 6-chloro-3-[[(1R)-1-[2-cyano-3-(3,3-difluoropyrrolidin-1-yl)-7-(trifluoromethyl)quinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid is C[C@@H](Nc1ccc(Cl)nc1C(=O)O)c1cc(C(F)(F)F)cc2nc(C#N)c(N3CCC(F)(F)C3)nc12.

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

The InChIKey is WZMVZIALJIIWSR-SNVBAGLBSA-N. The full InChI is InChI=1S/C22H16ClF5N6O2/c1-10(30-13-2-3-16(23)32-18(13)20(35)36)12-6-11(22(26,27)28)7-14-17(12)33-19(15(8-29)31-14)34-5-4-21(24,25)9-34/h2-3,6-7,10,30H,4-5,9H2,1H3,(H,35,36)/t10-/m1/s1.

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

6-chloro-3-[[(1R)-1-[2-cyano-3-(3,3-difluoropyrrolidin-1-yl)-7-(trifluoromethyl)quinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid has a molecular weight of 526.85 g/mol, XLogP of 5.29, 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-(3,3-difluoropyrrolidin-1-yl)-7-(trifluoromethyl)quinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 172521535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).