N-[4-[4-ethoxy-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-5-piperazin-1-ylpyrazine-2-carboxamide

C27H32F3N7O2S — CID 167112415

About N-[4-[4-ethoxy-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-5-piperazin-1-ylpyrazine-2-carboxamide

N-[4-[4-ethoxy-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-5-piperazin-1-ylpyrazine-2-carboxamide (PubChem CID 167112415) has the molecular formula C27H32F3N7O2S and a molecular weight of 575.66 g/mol. Its IUPAC name is N-[4-[4-ethoxy-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-5-piperazin-1-ylpyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[4-ethoxy-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-5-piperazin-1-ylpyrazine-2-carboxamide
• PubChem CID: 167112415
• Molecular Formula: C27H32F3N7O2S
• Molecular Weight: 575.66 g/mol
• Exact Mass: 575.23
• IUPAC Name: N-[4-[4-ethoxy-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-5-piperazin-1-ylpyrazine-2-carboxamide
• SMILES: CCOc1ccc(-c2nc(NC(=O)c3cnc(N4CCNCC4)cn3)sc2CN2CCC[C@H]2C)cc1C(F)(F)F
• InChI: InChI=1S/C27H32F3N7O2S/c1-3-39-21-7-6-18(13-19(21)27(28,29)30)24-22(16-37-10-4-5-17(37)2)40-26(34-24)35-25(38)20-14-33-23(15-32-20)36-11-8-31-9-12-36/h6-7,13-15,17,31H,3-5,8-12,16H2,1-2H3,(H,34,35,38)/t17-/m1/s1
• InChIKey: HVPVNTBNQHXRJB-QGZVFWFLSA-N
• XLogP: 4.66
• TPSA: 95.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.66
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-ethoxy-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-5-piperazin-1-ylpyrazine-2-carboxamide?

The IUPAC name of N-[4-[4-ethoxy-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-5-piperazin-1-ylpyrazine-2-carboxamide (CID 167112415) is N-[4-[4-ethoxy-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-5-piperazin-1-ylpyrazine-2-carboxamide.

What is the SMILES notation for N-[4-[4-ethoxy-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-5-piperazin-1-ylpyrazine-2-carboxamide?

The canonical SMILES for N-[4-[4-ethoxy-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-5-piperazin-1-ylpyrazine-2-carboxamide is CCOc1ccc(-c2nc(NC(=O)c3cnc(N4CCNCC4)cn3)sc2CN2CCC[C@H]2C)cc1C(F)(F)F.

What is the InChIKey of N-[4-[4-ethoxy-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-5-piperazin-1-ylpyrazine-2-carboxamide?

The InChIKey is HVPVNTBNQHXRJB-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H32F3N7O2S/c1-3-39-21-7-6-18(13-19(21)27(28,29)30)24-22(16-37-10-4-5-17(37)2)40-26(34-24)35-25(38)20-14-33-23(15-32-20)36-11-8-31-9-12-36/h6-7,13-15,17,31H,3-5,8-12,16H2,1-2H3,(H,34,35,38)/t17-/m1/s1.

What are the key properties of N-[4-[4-ethoxy-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-5-piperazin-1-ylpyrazine-2-carboxamide?

N-[4-[4-ethoxy-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-5-piperazin-1-ylpyrazine-2-carboxamide has a molecular weight of 575.66 g/mol, XLogP of 4.66, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-ethoxy-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-5-piperazin-1-ylpyrazine-2-carboxamide is sourced from PubChem (CID 167112415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).