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

C22H20F5N7O2S — CID 118279251

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

N-(3,4-difluorophenyl)-3-methyl-5-[[5-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide (PubChem CID 118279251) has the molecular formula C22H20F5N7O2S and a molecular weight of 541.51 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-3-methyl-5-[[5-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-(3,4-difluorophenyl)-3-methyl-5-[[5-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide
• PubChem CID: 118279251
• Molecular Formula: C22H20F5N7O2S
• Molecular Weight: 541.51 g/mol
• Exact Mass: 541.13
• IUPAC Name: N-(3,4-difluorophenyl)-3-methyl-5-[[5-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide
• SMILES: Cc1nsc(Nc2cnc(C(=O)N3CCN(CC(F)(F)F)CC3)cn2)c1C(=O)Nc1ccc(F)c(F)c1
• InChI: InChI=1S/C22H20F5N7O2S/c1-12-18(19(35)30-13-2-3-14(23)15(24)8-13)20(37-32-12)31-17-10-28-16(9-29-17)21(36)34-6-4-33(5-7-34)11-22(25,26)27/h2-3,8-10H,4-7,11H2,1H3,(H,29,31)(H,30,35)
• InChIKey: XTNVVAZXDIBHRU-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 103.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.51
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-(3,4-difluorophenyl)-3-methyl-5-[[5-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide (CID 118279251) is N-(3,4-difluorophenyl)-3-methyl-5-[[5-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide.

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

The canonical SMILES for N-(3,4-difluorophenyl)-3-methyl-5-[[5-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide is Cc1nsc(Nc2cnc(C(=O)N3CCN(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-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide?

The InChIKey is XTNVVAZXDIBHRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F5N7O2S/c1-12-18(19(35)30-13-2-3-14(23)15(24)8-13)20(37-32-12)31-17-10-28-16(9-29-17)21(36)34-6-4-33(5-7-34)11-22(25,26)27/h2-3,8-10H,4-7,11H2,1H3,(H,29,31)(H,30,35).

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

N-(3,4-difluorophenyl)-3-methyl-5-[[5-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide has a molecular weight of 541.51 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 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-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide is sourced from PubChem (CID 118279251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).