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

C23H22F5N7O2S — CID 91826713

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

N-(3,4-difluorophenyl)-3-methyl-5-[[5-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]carbamoyl]pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide (PubChem CID 91826713) has the molecular formula C23H22F5N7O2S and a molecular weight of 555.53 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-3-methyl-5-[[5-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]carbamoyl]pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-(3,4-difluorophenyl)-3-methyl-5-[[5-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]carbamoyl]pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide
• PubChem CID: 91826713
• Molecular Formula: C23H22F5N7O2S
• Molecular Weight: 555.53 g/mol
• Exact Mass: 555.15
• IUPAC Name: N-(3,4-difluorophenyl)-3-methyl-5-[[5-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]carbamoyl]pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide
• SMILES: Cc1nsc(Nc2cnc(C(=O)NC3CCN(CC(F)(F)F)CC3)cn2)c1C(=O)Nc1ccc(F)c(F)c1
• InChI: InChI=1S/C23H22F5N7O2S/c1-12-19(21(37)32-14-2-3-15(24)16(25)8-14)22(38-34-12)33-18-10-29-17(9-30-18)20(36)31-13-4-6-35(7-5-13)11-23(26,27)28/h2-3,8-10,13H,4-7,11H2,1H3,(H,30,33)(H,31,36)(H,32,37)
• InChIKey: UNUQITHCJRNSOI-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 112.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.53
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-(3,4-difluorophenyl)-3-methyl-5-[[5-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]carbamoyl]pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide (CID 91826713) is N-(3,4-difluorophenyl)-3-methyl-5-[[5-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]carbamoyl]pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide.

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

The canonical SMILES for N-(3,4-difluorophenyl)-3-methyl-5-[[5-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]carbamoyl]pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide is Cc1nsc(Nc2cnc(C(=O)NC3CCN(CC(F)(F)F)CC3)cn2)c1C(=O)Nc1ccc(F)c(F)c1.

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

The InChIKey is UNUQITHCJRNSOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F5N7O2S/c1-12-19(21(37)32-14-2-3-15(24)16(25)8-14)22(38-34-12)33-18-10-29-17(9-30-18)20(36)31-13-4-6-35(7-5-13)11-23(26,27)28/h2-3,8-10,13H,4-7,11H2,1H3,(H,30,33)(H,31,36)(H,32,37).

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

N-(3,4-difluorophenyl)-3-methyl-5-[[5-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]carbamoyl]pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide has a molecular weight of 555.53 g/mol, XLogP of 4.27, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,4-difluorophenyl)-3-methyl-5-[[5-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]carbamoyl]pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide is sourced from PubChem (CID 91826713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).