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

C28H25F3N6O — CID 71550932

IUPACN-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide
SMILESCN1CCN(Cc2cc(NC(=O)c3cccc(C#Cc4cnc5ccnn5c4)c3)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C28H25F3N6O/c1-35-9-11-36(12-10-35)18-22-14-24(28(29,30)31)16-25(15-22)34-27(38)23-4-2-3-20(13-23)5-6-21-17-32-26-7-8-33-37(26)19-21/h2-4,7-8,13-17,19H,9-12,18H2,1H3,(H,34,38)
InChIKeyGYBZVTMKISJGBF-UHFFFAOYSA-N
MW518.54 g/mol
LogP4.15
Rot. Bonds4

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

N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide (PubChem CID 71550932) has the molecular formula C28H25F3N6O and a molecular weight of 518.54 g/mol. Its IUPAC name is N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide.

Molecular Properties

Compound NameN-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide
PubChem CID71550932
Molecular FormulaC28H25F3N6O
Molecular Weight518.54 g/mol
Exact Mass518.20
IUPAC NameN-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide
SMILESCN1CCN(Cc2cc(NC(=O)c3cccc(C#Cc4cnc5ccnn5c4)c3)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C28H25F3N6O/c1-35-9-11-36(12-10-35)18-22-14-24(28(29,30)31)16-25(15-22)34-27(38)23-4-2-3-20(13-23)5-6-21-17-32-26-7-8-33-37(26)19-21/h2-4,7-8,13-17,19H,9-12,18H2,1H3,(H,34,38)
InChIKeyGYBZVTMKISJGBF-UHFFFAOYSA-N
XLogP4.15
TPSA65.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.54
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide?
The IUPAC name of N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide (CID 71550932) is 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 N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide?
The canonical SMILES for 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)c3cccc(C#Cc4cnc5ccnn5c4)c3)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide?
The InChIKey is GYBZVTMKISJGBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N6O/c1-35-9-11-36(12-10-35)18-22-14-24(28(29,30)31)16-25(15-22)34-27(38)23-4-2-3-20(13-23)5-6-21-17-32-26-7-8-33-37(26)19-21/h2-4,7-8,13-17,19H,9-12,18H2,1H3,(H,34,38).
What are the key properties of N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide?
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 518.54 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 71550932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).