4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-([1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethynyl]benzamide

C28H26F3N7O — CID 90214492

IUPAC4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-([1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethynyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1nnc2cccnn12
InChIInChI=1S/C28H26F3N7O/c1-19-5-6-21(16-20(19)8-10-26-35-34-25-4-3-11-32-38(25)26)27(39)33-23-9-7-22(24(17-23)28(29,30)31)18-37-14-12-36(2)13-15-37/h3-7,9,11,16-17H,12-15,18H2,1-2H3,(H,33,39)
InChIKeyKWRIGWZQRBNVJT-UHFFFAOYSA-N
MW533.56 g/mol
LogP3.85
Rot. Bonds4

About 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-([1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethynyl]benzamide

4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-([1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethynyl]benzamide (PubChem CID 90214492) has the molecular formula C28H26F3N7O and a molecular weight of 533.56 g/mol. Its IUPAC name is 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-([1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethynyl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-([1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethynyl]benzamide
PubChem CID90214492
Molecular FormulaC28H26F3N7O
Molecular Weight533.56 g/mol
Exact Mass533.22
IUPAC Name4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-([1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethynyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1nnc2cccnn12
InChIInChI=1S/C28H26F3N7O/c1-19-5-6-21(16-20(19)8-10-26-35-34-25-4-3-11-32-38(25)26)27(39)33-23-9-7-22(24(17-23)28(29,30)31)18-37-14-12-36(2)13-15-37/h3-7,9,11,16-17H,12-15,18H2,1-2H3,(H,33,39)
InChIKeyKWRIGWZQRBNVJT-UHFFFAOYSA-N
XLogP3.85
TPSA78.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.56
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-([1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethynyl]benzamide?
The IUPAC name of 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-([1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethynyl]benzamide (CID 90214492) is 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-([1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethynyl]benzamide.
What is the SMILES notation for 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-([1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethynyl]benzamide?
The canonical SMILES for 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-([1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethynyl]benzamide is Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1nnc2cccnn12.
What is the InChIKey of 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-([1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethynyl]benzamide?
The InChIKey is KWRIGWZQRBNVJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N7O/c1-19-5-6-21(16-20(19)8-10-26-35-34-25-4-3-11-32-38(25)26)27(39)33-23-9-7-22(24(17-23)28(29,30)31)18-37-14-12-36(2)13-15-37/h3-7,9,11,16-17H,12-15,18H2,1-2H3,(H,33,39).
What are the key properties of 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-([1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethynyl]benzamide?
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-([1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethynyl]benzamide has a molecular weight of 533.56 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-([1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethynyl]benzamide is sourced from PubChem (CID 90214492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).