N-[3-[3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide

C30H26F3N7O — CID 69131119

About N-[3-[3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide

N-[3-[3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 69131119) has the molecular formula C30H26F3N7O and a molecular weight of 557.58 g/mol. Its IUPAC name is N-[3-[3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[3-[3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 69131119
• Molecular Formula: C30H26F3N7O
• Molecular Weight: 557.58 g/mol
• Exact Mass: 557.22
• IUPAC Name: N-[3-[3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide
• SMILES: CN1CCN(c2cc(-c3cnn4c(-c5cccc(NC(=O)c6cccc(C(F)(F)F)c6)c5)ccnc34)ccn2)CC1
• InChI: InChI=1S/C30H26F3N7O/c1-38-12-14-39(15-13-38)27-18-20(8-10-34-27)25-19-36-40-26(9-11-35-28(25)40)21-4-3-7-24(17-21)37-29(41)22-5-2-6-23(16-22)30(31,32)33/h2-11,16-19H,12-15H2,1H3,(H,37,41)
• InChIKey: NNEDMQDONWATNK-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 78.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.58
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[3-[3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide (CID 69131119) is N-[3-[3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[3-[3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[3-[3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide is CN1CCN(c2cc(-c3cnn4c(-c5cccc(NC(=O)c6cccc(C(F)(F)F)c6)c5)ccnc34)ccn2)CC1.

What is the InChIKey of N-[3-[3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide?

The InChIKey is NNEDMQDONWATNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F3N7O/c1-38-12-14-39(15-13-38)27-18-20(8-10-34-27)25-19-36-40-26(9-11-35-28(25)40)21-4-3-7-24(17-21)37-29(41)22-5-2-6-23(16-22)30(31,32)33/h2-11,16-19H,12-15H2,1H3,(H,37,41).

What are the key properties of N-[3-[3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide?

N-[3-[3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 557.58 g/mol, XLogP of 5.48, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 69131119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).