N-(3,4-difluorophenyl)-3-methyl-5-[[6-[4-(3,3,3-trifluoropropyl)piperazine-1-carbonyl]pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide

C23H22F5N7O2S — CID 118279231

About N-(3,4-difluorophenyl)-3-methyl-5-[[6-[4-(3,3,3-trifluoropropyl)piperazine-1-carbonyl]pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide

N-(3,4-difluorophenyl)-3-methyl-5-[[6-[4-(3,3,3-trifluoropropyl)piperazine-1-carbonyl]pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide (PubChem CID 118279231) 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-[[6-[4-(3,3,3-trifluoropropyl)piperazine-1-carbonyl]pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-(3,4-difluorophenyl)-3-methyl-5-[[6-[4-(3,3,3-trifluoropropyl)piperazine-1-carbonyl]pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide
• PubChem CID: 118279231
• Molecular Formula: C23H22F5N7O2S
• Molecular Weight: 555.53 g/mol
• Exact Mass: 555.15
• IUPAC Name: N-(3,4-difluorophenyl)-3-methyl-5-[[6-[4-(3,3,3-trifluoropropyl)piperazine-1-carbonyl]pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide
• SMILES: Cc1nsc(Nc2cncc(C(=O)N3CCN(CCC(F)(F)F)CC3)n2)c1C(=O)Nc1ccc(F)c(F)c1
• InChI: InChI=1S/C23H22F5N7O2S/c1-13-19(20(36)30-14-2-3-15(24)16(25)10-14)21(38-33-13)32-18-12-29-11-17(31-18)22(37)35-8-6-34(7-9-35)5-4-23(26,27)28/h2-3,10-12H,4-9H2,1H3,(H,30,36)(H,31,32)
• InChIKey: VDBFRJXUVQFFCJ-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 103.35 Ų
• H-Bond Donors: 2
• 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	4.23
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-[[6-[4-(3,3,3-trifluoropropyl)piperazine-1-carbonyl]pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide?

The IUPAC name of N-(3,4-difluorophenyl)-3-methyl-5-[[6-[4-(3,3,3-trifluoropropyl)piperazine-1-carbonyl]pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide (CID 118279231) is N-(3,4-difluorophenyl)-3-methyl-5-[[6-[4-(3,3,3-trifluoropropyl)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-[[6-[4-(3,3,3-trifluoropropyl)piperazine-1-carbonyl]pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide?

The canonical SMILES for N-(3,4-difluorophenyl)-3-methyl-5-[[6-[4-(3,3,3-trifluoropropyl)piperazine-1-carbonyl]pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide is Cc1nsc(Nc2cncc(C(=O)N3CCN(CCC(F)(F)F)CC3)n2)c1C(=O)Nc1ccc(F)c(F)c1.

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

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

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

N-(3,4-difluorophenyl)-3-methyl-5-[[6-[4-(3,3,3-trifluoropropyl)piperazine-1-carbonyl]pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide has a molecular weight of 555.53 g/mol, XLogP of 4.23, 7 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-[[6-[4-(3,3,3-trifluoropropyl)piperazine-1-carbonyl]pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide is sourced from PubChem (CID 118279231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).