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

C22H21F4N7O2S — CID 118279296

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

5-[[6-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]pyrazin-2-yl]amino]-N-(3,4-difluorophenyl)-3-methyl-1,2-thiazole-4-carboxamide (PubChem CID 118279296) has the molecular formula C22H21F4N7O2S and a molecular weight of 523.52 g/mol. Its IUPAC name is 5-[[6-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]pyrazin-2-yl]amino]-N-(3,4-difluorophenyl)-3-methyl-1,2-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-[[6-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]pyrazin-2-yl]amino]-N-(3,4-difluorophenyl)-3-methyl-1,2-thiazole-4-carboxamide
• PubChem CID: 118279296
• Molecular Formula: C22H21F4N7O2S
• Molecular Weight: 523.52 g/mol
• Exact Mass: 523.14
• IUPAC Name: 5-[[6-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]pyrazin-2-yl]amino]-N-(3,4-difluorophenyl)-3-methyl-1,2-thiazole-4-carboxamide
• SMILES: Cc1nsc(Nc2cncc(C(=O)N3CCN(CC(F)F)CC3)n2)c1C(=O)Nc1ccc(F)c(F)c1
• InChI: InChI=1S/C22H21F4N7O2S/c1-12-19(20(34)28-13-2-3-14(23)15(24)8-13)21(36-31-12)30-18-10-27-9-16(29-18)22(35)33-6-4-32(5-7-33)11-17(25)26/h2-3,8-10,17H,4-7,11H2,1H3,(H,28,34)(H,29,30)
• InChIKey: REROUHIKPNZUBT-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 103.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.52
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 5-[[6-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]pyrazin-2-yl]amino]-N-(3,4-difluorophenyl)-3-methyl-1,2-thiazole-4-carboxamide (CID 118279296) is 5-[[6-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]pyrazin-2-yl]amino]-N-(3,4-difluorophenyl)-3-methyl-1,2-thiazole-4-carboxamide.

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

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

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

The InChIKey is REROUHIKPNZUBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F4N7O2S/c1-12-19(20(34)28-13-2-3-14(23)15(24)8-13)21(36-31-12)30-18-10-27-9-16(29-18)22(35)33-6-4-32(5-7-33)11-17(25)26/h2-3,8-10,17H,4-7,11H2,1H3,(H,28,34)(H,29,30).

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

5-[[6-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]pyrazin-2-yl]amino]-N-(3,4-difluorophenyl)-3-methyl-1,2-thiazole-4-carboxamide has a molecular weight of 523.52 g/mol, XLogP of 3.54, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[6-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]pyrazin-2-yl]amino]-N-(3,4-difluorophenyl)-3-methyl-1,2-thiazole-4-carboxamide is sourced from PubChem (CID 118279296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).