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

C61H63F6N11O3 — CID 159568773

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.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.CH4/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;1H4
InChIKeyMHNVDPJZIMFXEN-UHFFFAOYSA-N
MW1112.24 g/mol
LogP9.52
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 159568773) has the molecular formula C61H63F6N11O3 and a molecular weight of 1112.24 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 CID159568773
Molecular FormulaC61H63F6N11O3
Molecular Weight1112.24 g/mol
Exact Mass1111.50
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.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.CH4/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;1H4
InChIKeyMHNVDPJZIMFXEN-UHFFFAOYSA-N
XLogP9.52
TPSA142.73 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001112.24
LogP ≤ 59.52
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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Related Compounds

Methyl 4-(8-(6-(2-methylpyrrolidin-1-yl)pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)benzoate
CID 71525614
Methyl 4-[2-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methylamino]ethyl]piperazine-1-carboxylate
CID 154693391
Methyl 3-{3-[3-({[(2,2,2-trifluoro ethyl)amino]carbonyl}amino)phenyl]imidazo[1,2-b]pyridazin-7-yl}benzoate
CID 67980357
Methyl 4-[8-[[6-(2-methylpyrrolidin-1-yl)pyridin-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoate;2,2,2-trifluoroacetic acid
CID 71074497
Methyl 3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoate;2,2,2-trifluoroacetic acid
CID 71074530
N-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide
CID 88996442
acetic acid 2-(6-tert-butyl-8-fluoro-1-oxo-1H-phthalazin-2-yl)-6-{8-[5-(4-methyl-piperazin-1-ylmethyl)-pyridin-2-ylamino]-imidazo[1,2-b]pyridazin-6-yl}-benzyl ester
CID 89611901
Methyl 6-[[[4,6-diamino-2-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]-methoxycarbonylamino]methyl]naphthalene-2-carboxylate
CID 117899893
Methyl 4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]-2-(trifluoromethyl)benzoate
CID 117903144
Methyl 4-[3-[(7-fluoroquinolin-6-yl)methyl]triazolo[4,5-b]pyridin-5-yl]-2-(trifluoromethyl)benzoate
CID 117903476
Methyl 4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)benzoate
CID 121290993
[4-[[3-(2-Imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]phenyl]methyl 3,3,3-trifluoropropanoate
CID 124122156

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 159568773) 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.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 MHNVDPJZIMFXEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F3N5O.C17H13N3O2.C13H18F3N3.CH4/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;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 1112.24 g/mol, XLogP of 9.52, 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 159568773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).