5-[[6-[[1-(2,2-difluoroethyl)piperidin-4-yl]carbamoyl]pyrazin-2-yl]amino]-N-(3,4-difluorophenyl)-3-methyl-1,2-thiazole-4-carboxamide

C23H23F4N7O2S — CID 118279256

About 5-[[6-[[1-(2,2-difluoroethyl)piperidin-4-yl]carbamoyl]pyrazin-2-yl]amino]-N-(3,4-difluorophenyl)-3-methyl-1,2-thiazole-4-carboxamide

5-[[6-[[1-(2,2-difluoroethyl)piperidin-4-yl]carbamoyl]pyrazin-2-yl]amino]-N-(3,4-difluorophenyl)-3-methyl-1,2-thiazole-4-carboxamide (PubChem CID 118279256) has the molecular formula C23H23F4N7O2S and a molecular weight of 537.54 g/mol. Its IUPAC name is 5-[[6-[[1-(2,2-difluoroethyl)piperidin-4-yl]carbamoyl]pyrazin-2-yl]amino]-N-(3,4-difluorophenyl)-3-methyl-1,2-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-[[6-[[1-(2,2-difluoroethyl)piperidin-4-yl]carbamoyl]pyrazin-2-yl]amino]-N-(3,4-difluorophenyl)-3-methyl-1,2-thiazole-4-carboxamide
• PubChem CID: 118279256
• Molecular Formula: C23H23F4N7O2S
• Molecular Weight: 537.54 g/mol
• Exact Mass: 537.16
• IUPAC Name: 5-[[6-[[1-(2,2-difluoroethyl)piperidin-4-yl]carbamoyl]pyrazin-2-yl]amino]-N-(3,4-difluorophenyl)-3-methyl-1,2-thiazole-4-carboxamide
• SMILES: Cc1nsc(Nc2cncc(C(=O)NC3CCN(CC(F)F)CC3)n2)c1C(=O)Nc1ccc(F)c(F)c1
• InChI: InChI=1S/C23H23F4N7O2S/c1-12-20(22(36)30-14-2-3-15(24)16(25)8-14)23(37-33-12)32-19-10-28-9-17(31-19)21(35)29-13-4-6-34(7-5-13)11-18(26)27/h2-3,8-10,13,18H,4-7,11H2,1H3,(H,29,35)(H,30,36)(H,31,32)
• InChIKey: FYXPRUVQEDGQRR-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 112.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.54
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[[6-[[1-(2,2-difluoroethyl)piperidin-4-yl]carbamoyl]pyrazin-2-yl]amino]-N-(3,4-difluorophenyl)-3-methyl-1,2-thiazole-4-carboxamide?

The IUPAC name of 5-[[6-[[1-(2,2-difluoroethyl)piperidin-4-yl]carbamoyl]pyrazin-2-yl]amino]-N-(3,4-difluorophenyl)-3-methyl-1,2-thiazole-4-carboxamide (CID 118279256) is 5-[[6-[[1-(2,2-difluoroethyl)piperidin-4-yl]carbamoyl]pyrazin-2-yl]amino]-N-(3,4-difluorophenyl)-3-methyl-1,2-thiazole-4-carboxamide.

What is the SMILES notation for 5-[[6-[[1-(2,2-difluoroethyl)piperidin-4-yl]carbamoyl]pyrazin-2-yl]amino]-N-(3,4-difluorophenyl)-3-methyl-1,2-thiazole-4-carboxamide?

The canonical SMILES for 5-[[6-[[1-(2,2-difluoroethyl)piperidin-4-yl]carbamoyl]pyrazin-2-yl]amino]-N-(3,4-difluorophenyl)-3-methyl-1,2-thiazole-4-carboxamide is Cc1nsc(Nc2cncc(C(=O)NC3CCN(CC(F)F)CC3)n2)c1C(=O)Nc1ccc(F)c(F)c1.

What is the InChIKey of 5-[[6-[[1-(2,2-difluoroethyl)piperidin-4-yl]carbamoyl]pyrazin-2-yl]amino]-N-(3,4-difluorophenyl)-3-methyl-1,2-thiazole-4-carboxamide?

The InChIKey is FYXPRUVQEDGQRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F4N7O2S/c1-12-20(22(36)30-14-2-3-15(24)16(25)8-14)23(37-33-12)32-19-10-28-9-17(31-19)21(35)29-13-4-6-34(7-5-13)11-18(26)27/h2-3,8-10,13,18H,4-7,11H2,1H3,(H,29,35)(H,30,36)(H,31,32).

What are the key properties of 5-[[6-[[1-(2,2-difluoroethyl)piperidin-4-yl]carbamoyl]pyrazin-2-yl]amino]-N-(3,4-difluorophenyl)-3-methyl-1,2-thiazole-4-carboxamide?

5-[[6-[[1-(2,2-difluoroethyl)piperidin-4-yl]carbamoyl]pyrazin-2-yl]amino]-N-(3,4-difluorophenyl)-3-methyl-1,2-thiazole-4-carboxamide has a molecular weight of 537.54 g/mol, XLogP of 3.97, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[6-[[1-(2,2-difluoroethyl)piperidin-4-yl]carbamoyl]pyrazin-2-yl]amino]-N-(3,4-difluorophenyl)-3-methyl-1,2-thiazole-4-carboxamide is sourced from PubChem (CID 118279256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).