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

C65H79F6N11O3 — CID 163810762

IUPAC1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;methane;methyl 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoate;4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline
SMILESC.C.C.C.C.CN1CCN(Cc2ccc(N)cc2C(F)(F)F)CC1.COC(=O)c1ccc(C)c(C#Cc2cnc3cccnn23)c1.Cc1ccc(C(=O)Cc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12
InChIInChI=1S/C30H28F3N5O.C17H13N3O2.C13H18F3N3.5CH4/c1-21-5-7-24(18-23(21)9-10-26-19-34-29-4-3-11-35-38(26)29)28(39)17-22-6-8-25(27(16-22)30(31,32)33)20-37-14-12-36(2)13-15-37;1-12-5-6-14(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;;;;;/h3-8,11,16,18-19H,12-15,17,20H2,1-2H3;3-6,9-11H,1-2H3;2-3,8H,4-7,9,17H2,1H3;5*1H4
InChIKeyNNAHSKRBMMMKMK-UHFFFAOYSA-N
MW1176.41 g/mol
LogP12.07
Rot. Bonds8

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

1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;methane;methyl 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoate;4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline (PubChem CID 163810762) has the molecular formula C65H79F6N11O3 and a molecular weight of 1176.41 g/mol. Its IUPAC name is 1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;methane;methyl 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoate;4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;methane;methyl 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoate;4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline
PubChem CID163810762
Molecular FormulaC65H79F6N11O3
Molecular Weight1176.41 g/mol
Exact Mass1175.63
IUPAC Name1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;methane;methyl 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoate;4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline
SMILESC.C.C.C.C.CN1CCN(Cc2ccc(N)cc2C(F)(F)F)CC1.COC(=O)c1ccc(C)c(C#Cc2cnc3cccnn23)c1.Cc1ccc(C(=O)Cc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12
InChIInChI=1S/C30H28F3N5O.C17H13N3O2.C13H18F3N3.5CH4/c1-21-5-7-24(18-23(21)9-10-26-19-34-29-4-3-11-35-38(26)29)28(39)17-22-6-8-25(27(16-22)30(31,32)33)20-37-14-12-36(2)13-15-37;1-12-5-6-14(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;;;;;/h3-8,11,16,18-19H,12-15,17,20H2,1-2H3;3-6,9-11H,1-2H3;2-3,8H,4-7,9,17H2,1H3;5*1H4
InChIKeyNNAHSKRBMMMKMK-UHFFFAOYSA-N
XLogP12.07
TPSA142.73 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001176.41
LogP ≤ 512.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;methane;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 1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;methane;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 1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;methane;methyl 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoate;4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline (CID 163810762) is 1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;methane;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 1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;methane;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 1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;methane;methyl 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoate;4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline is C.C.C.C.C.CN1CCN(Cc2ccc(N)cc2C(F)(F)F)CC1.COC(=O)c1ccc(C)c(C#Cc2cnc3cccnn23)c1.Cc1ccc(C(=O)Cc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12.
What is the InChIKey of 1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;methane;methyl 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoate;4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline?
The InChIKey is NNAHSKRBMMMKMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F3N5O.C17H13N3O2.C13H18F3N3.5CH4/c1-21-5-7-24(18-23(21)9-10-26-19-34-29-4-3-11-35-38(26)29)28(39)17-22-6-8-25(27(16-22)30(31,32)33)20-37-14-12-36(2)13-15-37;1-12-5-6-14(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;;;;;/h3-8,11,16,18-19H,12-15,17,20H2,1-2H3;3-6,9-11H,1-2H3;2-3,8H,4-7,9,17H2,1H3;5*1H4.
What are the key properties of 1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;methane;methyl 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoate;4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline?
1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;methane;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 1176.41 g/mol, XLogP of 12.07, 8 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;methane;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 163810762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).