4-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]benzamide

C28H24ClF3N6O — CID 71562521

About 4-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]benzamide

4-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]benzamide (PubChem CID 71562521) has the molecular formula C28H24ClF3N6O and a molecular weight of 552.99 g/mol. Its IUPAC name is 4-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]benzamide
• PubChem CID: 71562521
• Molecular Formula: C28H24ClF3N6O
• Molecular Weight: 552.99 g/mol
• Exact Mass: 552.17
• IUPAC Name: 4-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]benzamide
• SMILES: CN1CCN(Cc2ccc(NC(=O)c3ccc(Cl)c(C#Cc4cnc5[nH]ncc5c4)c3)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C28H24ClF3N6O/c1-37-8-10-38(11-9-37)17-21-4-6-23(14-24(21)28(30,31)32)35-27(39)20-5-7-25(29)19(13-20)3-2-18-12-22-16-34-36-26(22)33-15-18/h4-7,12-16H,8-11,17H2,1H3,(H,35,39)(H,33,34,36)
• InChIKey: QZIPFXBDHNETBC-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 77.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.99
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]benzamide?

The IUPAC name of 4-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]benzamide (CID 71562521) is 4-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]benzamide.

What is the SMILES notation for 4-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]benzamide?

The canonical SMILES for 4-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]benzamide is CN1CCN(Cc2ccc(NC(=O)c3ccc(Cl)c(C#Cc4cnc5[nH]ncc5c4)c3)cc2C(F)(F)F)CC1.

What is the InChIKey of 4-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]benzamide?

The InChIKey is QZIPFXBDHNETBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClF3N6O/c1-37-8-10-38(11-9-37)17-21-4-6-23(14-24(21)28(30,31)32)35-27(39)20-5-7-25(29)19(13-20)3-2-18-12-22-16-34-36-26(22)33-15-18/h4-7,12-16H,8-11,17H2,1H3,(H,35,39)(H,33,34,36).

What are the key properties of 4-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]benzamide?

4-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]benzamide has a molecular weight of 552.99 g/mol, XLogP of 5.03, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]benzamide is sourced from PubChem (CID 71562521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).