6-chloro-3-[[(1R)-1-[2-cyano-3-[4-[2-(2,2-difluorocyclopropyl)acetyl]piperazin-1-yl]-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid

C27H26ClF2N7O3 — CID 172522067

About 6-chloro-3-[[(1R)-1-[2-cyano-3-[4-[2-(2,2-difluorocyclopropyl)acetyl]piperazin-1-yl]-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid

6-chloro-3-[[(1R)-1-[2-cyano-3-[4-[2-(2,2-difluorocyclopropyl)acetyl]piperazin-1-yl]-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid (PubChem CID 172522067) has the molecular formula C27H26ClF2N7O3 and a molecular weight of 570.00 g/mol. Its IUPAC name is 6-chloro-3-[[(1R)-1-[2-cyano-3-[4-[2-(2,2-difluorocyclopropyl)acetyl]piperazin-1-yl]-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-chloro-3-[[(1R)-1-[2-cyano-3-[4-[2-(2,2-difluorocyclopropyl)acetyl]piperazin-1-yl]-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid
• PubChem CID: 172522067
• Molecular Formula: C27H26ClF2N7O3
• Molecular Weight: 570.00 g/mol
• Exact Mass: 569.18
• IUPAC Name: 6-chloro-3-[[(1R)-1-[2-cyano-3-[4-[2-(2,2-difluorocyclopropyl)acetyl]piperazin-1-yl]-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid
• SMILES: Cc1cc([C@@H](C)Nc2ccc(Cl)nc2C(=O)O)c2nc(N3CCN(C(=O)CC4CC4(F)F)CC3)c(C#N)nc2c1
• InChI: InChI=1S/C27H26ClF2N7O3/c1-14-9-17(15(2)32-18-3-4-21(28)34-24(18)26(39)40)23-19(10-14)33-20(13-31)25(35-23)37-7-5-36(6-8-37)22(38)11-16-12-27(16,29)30/h3-4,9-10,15-16,32H,5-8,11-12H2,1-2H3,(H,39,40)/t15-,16?/m1/s1
• InChIKey: TYTRNLHRAOGHNZ-AAFJCEBUSA-N
• XLogP: 4.42
• TPSA: 135.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.00
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[4-[2-(2,2-difluorocyclopropyl)acetyl]piperazin-1-yl]-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid?

The IUPAC name of 6-chloro-3-[[(1R)-1-[2-cyano-3-[4-[2-(2,2-difluorocyclopropyl)acetyl]piperazin-1-yl]-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid (CID 172522067) is 6-chloro-3-[[(1R)-1-[2-cyano-3-[4-[2-(2,2-difluorocyclopropyl)acetyl]piperazin-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-[4-[2-(2,2-difluorocyclopropyl)acetyl]piperazin-1-yl]-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid?

The canonical SMILES for 6-chloro-3-[[(1R)-1-[2-cyano-3-[4-[2-(2,2-difluorocyclopropyl)acetyl]piperazin-1-yl]-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid is Cc1cc([C@@H](C)Nc2ccc(Cl)nc2C(=O)O)c2nc(N3CCN(C(=O)CC4CC4(F)F)CC3)c(C#N)nc2c1.

What is the InChIKey of 6-chloro-3-[[(1R)-1-[2-cyano-3-[4-[2-(2,2-difluorocyclopropyl)acetyl]piperazin-1-yl]-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid?

The InChIKey is TYTRNLHRAOGHNZ-AAFJCEBUSA-N. The full InChI is InChI=1S/C27H26ClF2N7O3/c1-14-9-17(15(2)32-18-3-4-21(28)34-24(18)26(39)40)23-19(10-14)33-20(13-31)25(35-23)37-7-5-36(6-8-37)22(38)11-16-12-27(16,29)30/h3-4,9-10,15-16,32H,5-8,11-12H2,1-2H3,(H,39,40)/t15-,16?/m1/s1.

What are the key properties of 6-chloro-3-[[(1R)-1-[2-cyano-3-[4-[2-(2,2-difluorocyclopropyl)acetyl]piperazin-1-yl]-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid?

6-chloro-3-[[(1R)-1-[2-cyano-3-[4-[2-(2,2-difluorocyclopropyl)acetyl]piperazin-1-yl]-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid has a molecular weight of 570.00 g/mol, XLogP of 4.42, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3-[[(1R)-1-[2-cyano-3-[4-[2-(2,2-difluorocyclopropyl)acetyl]piperazin-1-yl]-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 172522067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).