N-[4-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]piperazin-1-yl]methyl]phenyl]-2-(trifluoromethyl)benzamide

C30H31F3N8O — CID 122525743

About N-[4-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]piperazin-1-yl]methyl]phenyl]-2-(trifluoromethyl)benzamide

N-[4-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]piperazin-1-yl]methyl]phenyl]-2-(trifluoromethyl)benzamide (PubChem CID 122525743) has the molecular formula C30H31F3N8O and a molecular weight of 576.63 g/mol. Its IUPAC name is N-[4-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]piperazin-1-yl]methyl]phenyl]-2-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[4-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]piperazin-1-yl]methyl]phenyl]-2-(trifluoromethyl)benzamide
• PubChem CID: 122525743
• Molecular Formula: C30H31F3N8O
• Molecular Weight: 576.63 g/mol
• Exact Mass: 576.26
• IUPAC Name: N-[4-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]piperazin-1-yl]methyl]phenyl]-2-(trifluoromethyl)benzamide
• SMILES: Cc1cc(Nc2cc(C3CC3)[nH]n2)nc(N2CCN(Cc3ccc(NC(=O)c4ccccc4C(F)(F)F)cc3)CC2)n1
• InChI: InChI=1S/C30H31F3N8O/c1-19-16-26(36-27-17-25(38-39-27)21-8-9-21)37-29(34-19)41-14-12-40(13-15-41)18-20-6-10-22(11-7-20)35-28(42)23-4-2-3-5-24(23)30(31,32)33/h2-7,10-11,16-17,21H,8-9,12-15,18H2,1H3,(H,35,42)(H2,34,36,37,38,39)
• InChIKey: YSNYKDHDKVTIKI-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 102.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.63
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]piperazin-1-yl]methyl]phenyl]-2-(trifluoromethyl)benzamide?

The IUPAC name of N-[4-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]piperazin-1-yl]methyl]phenyl]-2-(trifluoromethyl)benzamide (CID 122525743) is N-[4-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]piperazin-1-yl]methyl]phenyl]-2-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[4-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]piperazin-1-yl]methyl]phenyl]-2-(trifluoromethyl)benzamide?

The canonical SMILES for N-[4-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]piperazin-1-yl]methyl]phenyl]-2-(trifluoromethyl)benzamide is Cc1cc(Nc2cc(C3CC3)[nH]n2)nc(N2CCN(Cc3ccc(NC(=O)c4ccccc4C(F)(F)F)cc3)CC2)n1.

What is the InChIKey of N-[4-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]piperazin-1-yl]methyl]phenyl]-2-(trifluoromethyl)benzamide?

The InChIKey is YSNYKDHDKVTIKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N8O/c1-19-16-26(36-27-17-25(38-39-27)21-8-9-21)37-29(34-19)41-14-12-40(13-15-41)18-20-6-10-22(11-7-20)35-28(42)23-4-2-3-5-24(23)30(31,32)33/h2-7,10-11,16-17,21H,8-9,12-15,18H2,1H3,(H,35,42)(H2,34,36,37,38,39).

What are the key properties of N-[4-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]piperazin-1-yl]methyl]phenyl]-2-(trifluoromethyl)benzamide?

N-[4-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]piperazin-1-yl]methyl]phenyl]-2-(trifluoromethyl)benzamide has a molecular weight of 576.63 g/mol, XLogP of 5.72, 8 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-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]piperazin-1-yl]methyl]phenyl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 122525743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).