N-[4-[[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]phenyl]-2-(trifluoromethyl)benzamide

C27H27F3N8O — CID 122525738

About N-[4-[[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]phenyl]-2-(trifluoromethyl)benzamide

N-[4-[[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]phenyl]-2-(trifluoromethyl)benzamide (PubChem CID 122525738) has the molecular formula C27H27F3N8O and a molecular weight of 536.56 g/mol. Its IUPAC name is N-[4-[[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]phenyl]-2-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[4-[[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]phenyl]-2-(trifluoromethyl)benzamide
• PubChem CID: 122525738
• Molecular Formula: C27H27F3N8O
• Molecular Weight: 536.56 g/mol
• Exact Mass: 536.23
• IUPAC Name: N-[4-[[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]phenyl]-2-(trifluoromethyl)benzamide
• SMILES: Cc1cc(Nc2ccnc(N3CCN(Cc4ccc(NC(=O)c5ccccc5C(F)(F)F)cc4)CC3)n2)n[nH]1
• InChI: InChI=1S/C27H27F3N8O/c1-18-16-24(36-35-18)33-23-10-11-31-26(34-23)38-14-12-37(13-15-38)17-19-6-8-20(9-7-19)32-25(39)21-4-2-3-5-22(21)27(28,29)30/h2-11,16H,12-15,17H2,1H3,(H,32,39)(H2,31,33,34,35,36)
• InChIKey: ZXSSHXVFEIZCAJ-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 102.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.56
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]phenyl]-2-(trifluoromethyl)benzamide?

The IUPAC name of N-[4-[[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]phenyl]-2-(trifluoromethyl)benzamide (CID 122525738) is N-[4-[[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]phenyl]-2-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[4-[[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]phenyl]-2-(trifluoromethyl)benzamide?

The canonical SMILES for N-[4-[[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]phenyl]-2-(trifluoromethyl)benzamide is Cc1cc(Nc2ccnc(N3CCN(Cc4ccc(NC(=O)c5ccccc5C(F)(F)F)cc4)CC3)n2)n[nH]1.

What is the InChIKey of N-[4-[[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]phenyl]-2-(trifluoromethyl)benzamide?

The InChIKey is ZXSSHXVFEIZCAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N8O/c1-18-16-24(36-35-18)33-23-10-11-31-26(34-23)38-14-12-37(13-15-38)17-19-6-8-20(9-7-19)32-25(39)21-4-2-3-5-22(21)27(28,29)30/h2-11,16H,12-15,17H2,1H3,(H,32,39)(H2,31,33,34,35,36).

What are the key properties of N-[4-[[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]phenyl]-2-(trifluoromethyl)benzamide?

N-[4-[[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]phenyl]-2-(trifluoromethyl)benzamide has a molecular weight of 536.56 g/mol, XLogP of 4.85, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]phenyl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 122525738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).