2-chloro-5-[[(1R)-1-[2-cyano-3-(4,4-difluoropiperidin-1-yl)-7-methylquinoxalin-5-yl]ethyl]amino]-1,3-thiazole-4-carboxylic acid

C21H19ClF2N6O2S — CID 172521408

About 2-chloro-5-[[(1R)-1-[2-cyano-3-(4,4-difluoropiperidin-1-yl)-7-methylquinoxalin-5-yl]ethyl]amino]-1,3-thiazole-4-carboxylic acid

2-chloro-5-[[(1R)-1-[2-cyano-3-(4,4-difluoropiperidin-1-yl)-7-methylquinoxalin-5-yl]ethyl]amino]-1,3-thiazole-4-carboxylic acid (PubChem CID 172521408) has the molecular formula C21H19ClF2N6O2S and a molecular weight of 492.94 g/mol. Its IUPAC name is 2-chloro-5-[[(1R)-1-[2-cyano-3-(4,4-difluoropiperidin-1-yl)-7-methylquinoxalin-5-yl]ethyl]amino]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-chloro-5-[[(1R)-1-[2-cyano-3-(4,4-difluoropiperidin-1-yl)-7-methylquinoxalin-5-yl]ethyl]amino]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 172521408
• Molecular Formula: C21H19ClF2N6O2S
• Molecular Weight: 492.94 g/mol
• Exact Mass: 492.09
• IUPAC Name: 2-chloro-5-[[(1R)-1-[2-cyano-3-(4,4-difluoropiperidin-1-yl)-7-methylquinoxalin-5-yl]ethyl]amino]-1,3-thiazole-4-carboxylic acid
• SMILES: Cc1cc([C@@H](C)Nc2sc(Cl)nc2C(=O)O)c2nc(N3CCC(F)(F)CC3)c(C#N)nc2c1
• InChI: InChI=1S/C21H19ClF2N6O2S/c1-10-7-12(11(2)26-18-16(19(31)32)29-20(22)33-18)15-13(8-10)27-14(9-25)17(28-15)30-5-3-21(23,24)4-6-30/h7-8,11,26H,3-6H2,1-2H3,(H,31,32)/t11-/m1/s1
• InChIKey: NDHYQSUQHQAYOA-LLVKDONJSA-N
• XLogP: 5.03
• TPSA: 115.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.94
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[[(1R)-1-[2-cyano-3-(4,4-difluoropiperidin-1-yl)-7-methylquinoxalin-5-yl]ethyl]amino]-1,3-thiazole-4-carboxylic acid?

The IUPAC name of 2-chloro-5-[[(1R)-1-[2-cyano-3-(4,4-difluoropiperidin-1-yl)-7-methylquinoxalin-5-yl]ethyl]amino]-1,3-thiazole-4-carboxylic acid (CID 172521408) is 2-chloro-5-[[(1R)-1-[2-cyano-3-(4,4-difluoropiperidin-1-yl)-7-methylquinoxalin-5-yl]ethyl]amino]-1,3-thiazole-4-carboxylic acid.

What is the SMILES notation for 2-chloro-5-[[(1R)-1-[2-cyano-3-(4,4-difluoropiperidin-1-yl)-7-methylquinoxalin-5-yl]ethyl]amino]-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for 2-chloro-5-[[(1R)-1-[2-cyano-3-(4,4-difluoropiperidin-1-yl)-7-methylquinoxalin-5-yl]ethyl]amino]-1,3-thiazole-4-carboxylic acid is Cc1cc([C@@H](C)Nc2sc(Cl)nc2C(=O)O)c2nc(N3CCC(F)(F)CC3)c(C#N)nc2c1.

What is the InChIKey of 2-chloro-5-[[(1R)-1-[2-cyano-3-(4,4-difluoropiperidin-1-yl)-7-methylquinoxalin-5-yl]ethyl]amino]-1,3-thiazole-4-carboxylic acid?

The InChIKey is NDHYQSUQHQAYOA-LLVKDONJSA-N. The full InChI is InChI=1S/C21H19ClF2N6O2S/c1-10-7-12(11(2)26-18-16(19(31)32)29-20(22)33-18)15-13(8-10)27-14(9-25)17(28-15)30-5-3-21(23,24)4-6-30/h7-8,11,26H,3-6H2,1-2H3,(H,31,32)/t11-/m1/s1.

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

2-chloro-5-[[(1R)-1-[2-cyano-3-(4,4-difluoropiperidin-1-yl)-7-methylquinoxalin-5-yl]ethyl]amino]-1,3-thiazole-4-carboxylic acid has a molecular weight of 492.94 g/mol, XLogP of 5.03, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-[[(1R)-1-[2-cyano-3-(4,4-difluoropiperidin-1-yl)-7-methylquinoxalin-5-yl]ethyl]amino]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 172521408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).