methyl 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoate;4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline

C30H31F3N6O2 — CID 158735244

IUPACmethyl 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoate;4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline
SMILESCN1CCN(Cc2ccc(N)cc2C(F)(F)F)CC1.COC(=O)c1ccc(C)c(C#Cc2cnc3cccnn23)c1
InChIInChI=1S/C17H13N3O2.C13H18F3N3/c1-12-5-6-14(17(21)22-2)10-13(12)7-8-15-11-18-16-4-3-9-19-20(15)16;1-18-4-6-19(7-5-18)9-10-2-3-11(17)8-12(10)13(14,15)16/h3-6,9-11H,1-2H3;2-3,8H,4-7,9,17H2,1H3
InChIKeyILPDMJDHZNEFBO-UHFFFAOYSA-N
MW564.61 g/mol
LogP4.26
Rot. Bonds3

About methyl 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoate;4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline

methyl 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoate;4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline (PubChem CID 158735244) has the molecular formula C30H31F3N6O2 and a molecular weight of 564.61 g/mol. Its IUPAC name is methyl 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoate;4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Namemethyl 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoate;4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline
PubChem CID158735244
Molecular FormulaC30H31F3N6O2
Molecular Weight564.61 g/mol
Exact Mass564.25
IUPAC Namemethyl 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoate;4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline
SMILESCN1CCN(Cc2ccc(N)cc2C(F)(F)F)CC1.COC(=O)c1ccc(C)c(C#Cc2cnc3cccnn23)c1
InChIInChI=1S/C17H13N3O2.C13H18F3N3/c1-12-5-6-14(17(21)22-2)10-13(12)7-8-15-11-18-16-4-3-9-19-20(15)16;1-18-4-6-19(7-5-18)9-10-2-3-11(17)8-12(10)13(14,15)16/h3-6,9-11H,1-2H3;2-3,8H,4-7,9,17H2,1H3
InChIKeyILPDMJDHZNEFBO-UHFFFAOYSA-N
XLogP4.26
TPSA88.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.61
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoate;4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoate;4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline?
The IUPAC name of methyl 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoate;4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline (CID 158735244) is methyl 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoate;4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline.
What is the SMILES notation for methyl 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoate;4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline?
The canonical SMILES for methyl 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoate;4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline is CN1CCN(Cc2ccc(N)cc2C(F)(F)F)CC1.COC(=O)c1ccc(C)c(C#Cc2cnc3cccnn23)c1.
What is the InChIKey of methyl 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoate;4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline?
The InChIKey is ILPDMJDHZNEFBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O2.C13H18F3N3/c1-12-5-6-14(17(21)22-2)10-13(12)7-8-15-11-18-16-4-3-9-19-20(15)16;1-18-4-6-19(7-5-18)9-10-2-3-11(17)8-12(10)13(14,15)16/h3-6,9-11H,1-2H3;2-3,8H,4-7,9,17H2,1H3.
What are the key properties of methyl 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoate;4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline?
methyl 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoate;4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline has a molecular weight of 564.61 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoate;4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline is sourced from PubChem (CID 158735244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).