2-[3-[[2-(6-ethylpyrimidin-4-yl)-5-methylpyrazol-3-yl]amino]-4-methylphenyl]-1-[3-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]ethanone

C32H33F6N7O — CID 59173640

About 2-[3-[[2-(6-ethylpyrimidin-4-yl)-5-methylpyrazol-3-yl]amino]-4-methylphenyl]-1-[3-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]ethanone

2-[3-[[2-(6-ethylpyrimidin-4-yl)-5-methylpyrazol-3-yl]amino]-4-methylphenyl]-1-[3-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]ethanone (PubChem CID 59173640) has the molecular formula C32H33F6N7O and a molecular weight of 645.65 g/mol. Its IUPAC name is 2-[3-[[2-(6-ethylpyrimidin-4-yl)-5-methylpyrazol-3-yl]amino]-4-methylphenyl]-1-[3-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

• Compound Name: 2-[3-[[2-(6-ethylpyrimidin-4-yl)-5-methylpyrazol-3-yl]amino]-4-methylphenyl]-1-[3-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]ethanone
• PubChem CID: 59173640
• Molecular Formula: C32H33F6N7O
• Molecular Weight: 645.65 g/mol
• Exact Mass: 645.27
• IUPAC Name: 2-[3-[[2-(6-ethylpyrimidin-4-yl)-5-methylpyrazol-3-yl]amino]-4-methylphenyl]-1-[3-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]ethanone
• SMILES: CCc1cc(-n2nc(C)cc2Nc2cc(CC(=O)c3cc(N4CCN(C)C(C(F)(F)F)C4)cc(C(F)(F)F)c3)ccc2C)ncn1
• InChI: InChI=1S/C32H33F6N7O/c1-5-24-16-29(40-18-39-24)45-30(10-20(3)42-45)41-26-11-21(7-6-19(26)2)12-27(46)22-13-23(31(33,34)35)15-25(14-22)44-9-8-43(4)28(17-44)32(36,37)38/h6-7,10-11,13-16,18,28,41H,5,8-9,12,17H2,1-4H3
• InChIKey: BXILHFYCYPLXMR-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 79.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.65
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-(6-ethylpyrimidin-4-yl)-5-methylpyrazol-3-yl]amino]-4-methylphenyl]-1-[3-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]ethanone?

The IUPAC name of 2-[3-[[2-(6-ethylpyrimidin-4-yl)-5-methylpyrazol-3-yl]amino]-4-methylphenyl]-1-[3-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]ethanone (CID 59173640) is 2-[3-[[2-(6-ethylpyrimidin-4-yl)-5-methylpyrazol-3-yl]amino]-4-methylphenyl]-1-[3-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]ethanone.

What is the SMILES notation for 2-[3-[[2-(6-ethylpyrimidin-4-yl)-5-methylpyrazol-3-yl]amino]-4-methylphenyl]-1-[3-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]ethanone?

The canonical SMILES for 2-[3-[[2-(6-ethylpyrimidin-4-yl)-5-methylpyrazol-3-yl]amino]-4-methylphenyl]-1-[3-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]ethanone is CCc1cc(-n2nc(C)cc2Nc2cc(CC(=O)c3cc(N4CCN(C)C(C(F)(F)F)C4)cc(C(F)(F)F)c3)ccc2C)ncn1.

What is the InChIKey of 2-[3-[[2-(6-ethylpyrimidin-4-yl)-5-methylpyrazol-3-yl]amino]-4-methylphenyl]-1-[3-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]ethanone?

The InChIKey is BXILHFYCYPLXMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F6N7O/c1-5-24-16-29(40-18-39-24)45-30(10-20(3)42-45)41-26-11-21(7-6-19(26)2)12-27(46)22-13-23(31(33,34)35)15-25(14-22)44-9-8-43(4)28(17-44)32(36,37)38/h6-7,10-11,13-16,18,28,41H,5,8-9,12,17H2,1-4H3.

What are the key properties of 2-[3-[[2-(6-ethylpyrimidin-4-yl)-5-methylpyrazol-3-yl]amino]-4-methylphenyl]-1-[3-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]ethanone?

2-[3-[[2-(6-ethylpyrimidin-4-yl)-5-methylpyrazol-3-yl]amino]-4-methylphenyl]-1-[3-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]ethanone has a molecular weight of 645.65 g/mol, XLogP of 6.71, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[2-(6-ethylpyrimidin-4-yl)-5-methylpyrazol-3-yl]amino]-4-methylphenyl]-1-[3-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 59173640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).