4-chloro-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide

C28H24ClF3N6O — CID 71625409

IUPAC4-chloro-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide
SMILESCN1CCN(Cc2cc(NC(=O)c3ccc(Cl)c(C#Cc4cnc5ccnn5c4)c3)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C28H24ClF3N6O/c1-36-8-10-37(11-9-36)17-20-12-23(28(30,31)32)15-24(13-20)35-27(39)22-4-5-25(29)21(14-22)3-2-19-16-33-26-6-7-34-38(26)18-19/h4-7,12-16,18H,8-11,17H2,1H3,(H,35,39)
InChIKeyNYVPWRKNAAFYQA-UHFFFAOYSA-N
MW552.99 g/mol
LogP4.80
Rot. Bonds4

About 4-chloro-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide

4-chloro-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide (PubChem CID 71625409) has the molecular formula C28H24ClF3N6O and a molecular weight of 552.99 g/mol. Its IUPAC name is 4-chloro-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide.

Molecular Properties

Compound Name4-chloro-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide
PubChem CID71625409
Molecular FormulaC28H24ClF3N6O
Molecular Weight552.99 g/mol
Exact Mass552.17
IUPAC Name4-chloro-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide
SMILESCN1CCN(Cc2cc(NC(=O)c3ccc(Cl)c(C#Cc4cnc5ccnn5c4)c3)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C28H24ClF3N6O/c1-36-8-10-37(11-9-36)17-20-12-23(28(30,31)32)15-24(13-20)35-27(39)22-4-5-25(29)21(14-22)3-2-19-16-33-26-6-7-34-38(26)18-19/h4-7,12-16,18H,8-11,17H2,1H3,(H,35,39)
InChIKeyNYVPWRKNAAFYQA-UHFFFAOYSA-N
XLogP4.80
TPSA65.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.99
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-chloro-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide?
The IUPAC name of 4-chloro-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide (CID 71625409) is 4-chloro-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide.
What is the SMILES notation for 4-chloro-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide?
The canonical SMILES for 4-chloro-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide is CN1CCN(Cc2cc(NC(=O)c3ccc(Cl)c(C#Cc4cnc5ccnn5c4)c3)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of 4-chloro-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide?
The InChIKey is NYVPWRKNAAFYQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClF3N6O/c1-36-8-10-37(11-9-36)17-20-12-23(28(30,31)32)15-24(13-20)35-27(39)22-4-5-25(29)21(14-22)3-2-19-16-33-26-6-7-34-38(26)18-19/h4-7,12-16,18H,8-11,17H2,1H3,(H,35,39).
What are the key properties of 4-chloro-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide?
4-chloro-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide has a molecular weight of 552.99 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide is sourced from PubChem (CID 71625409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).