1-[4-[6-chloro-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-3-methoxyphenyl]-2-cyclopropylethanone;2-cyclopropyl-1-[4-[6-(4-fluorophenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-3-methoxyphenyl]ethanone

C48H44ClF7N8O4 — CID 158578756

IUPAC1-[4-[6-chloro-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-3-methoxyphenyl]-2-cyclopropylethanone;2-cyclopropyl-1-[4-[6-(4-fluorophenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-3-methoxyphenyl]ethanone
SMILESCOc1cc(C(=O)CC2CC2)ccc1-c1cnc2c(NCCC(F)(F)F)cc(-c3ccc(F)cc3)nn12.COc1cc(C(=O)CC2CC2)ccc1-c1cnc2c(NCCC(F)(F)F)cc(Cl)nn12
InChIInChI=1S/C27H24F4N4O2.C21H20ClF3N4O2/c1-37-25-13-18(24(36)12-16-2-3-16)6-9-20(25)23-15-33-26-22(32-11-10-27(29,30)31)14-21(34-35(23)26)17-4-7-19(28)8-5-17;1-31-18-9-13(17(30)8-12-2-3-12)4-5-14(18)16-11-27-20-15(10-19(22)28-29(16)20)26-7-6-21(23,24)25/h4-9,13-16,32H,2-3,10-12H2,1H3;4-5,9-12,26H,2-3,6-8H2,1H3
InChIKeyHSZGYROCZHZLTM-UHFFFAOYSA-N
MW965.37 g/mol
LogP11.96
Rot. Bonds17

About 1-[4-[6-chloro-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-3-methoxyphenyl]-2-cyclopropylethanone;2-cyclopropyl-1-[4-[6-(4-fluorophenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-3-methoxyphenyl]ethanone

1-[4-[6-chloro-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-3-methoxyphenyl]-2-cyclopropylethanone;2-cyclopropyl-1-[4-[6-(4-fluorophenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-3-methoxyphenyl]ethanone (PubChem CID 158578756) has the molecular formula C48H44ClF7N8O4 and a molecular weight of 965.37 g/mol. Its IUPAC name is 1-[4-[6-chloro-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-3-methoxyphenyl]-2-cyclopropylethanone;2-cyclopropyl-1-[4-[6-(4-fluorophenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-3-methoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[6-chloro-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-3-methoxyphenyl]-2-cyclopropylethanone;2-cyclopropyl-1-[4-[6-(4-fluorophenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-3-methoxyphenyl]ethanone
PubChem CID158578756
Molecular FormulaC48H44ClF7N8O4
Molecular Weight965.37 g/mol
Exact Mass964.31
IUPAC Name1-[4-[6-chloro-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-3-methoxyphenyl]-2-cyclopropylethanone;2-cyclopropyl-1-[4-[6-(4-fluorophenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-3-methoxyphenyl]ethanone
SMILESCOc1cc(C(=O)CC2CC2)ccc1-c1cnc2c(NCCC(F)(F)F)cc(-c3ccc(F)cc3)nn12.COc1cc(C(=O)CC2CC2)ccc1-c1cnc2c(NCCC(F)(F)F)cc(Cl)nn12
InChIInChI=1S/C27H24F4N4O2.C21H20ClF3N4O2/c1-37-25-13-18(24(36)12-16-2-3-16)6-9-20(25)23-15-33-26-22(32-11-10-27(29,30)31)14-21(34-35(23)26)17-4-7-19(28)8-5-17;1-31-18-9-13(17(30)8-12-2-3-12)4-5-14(18)16-11-27-20-15(10-19(22)28-29(16)20)26-7-6-21(23,24)25/h4-9,13-16,32H,2-3,10-12H2,1H3;4-5,9-12,26H,2-3,6-8H2,1H3
InChIKeyHSZGYROCZHZLTM-UHFFFAOYSA-N
XLogP11.96
TPSA137.04 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500965.37
LogP ≤ 511.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 1-[4-[6-chloro-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-3-methoxyphenyl]-2-cyclopropylethanone;2-cyclopropyl-1-[4-[6-(4-fluorophenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-3-methoxyphenyl]ethanone with MolForge

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Related Compounds

2-amino-N-[1-[1-[3-[benzoyl(methyl)amino]propyl]piperidin-4-yl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118522434
2-amino-N-[1-[1-(3-benzamidopropyl)piperidin-4-yl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118522778
4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-5-chloroimidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide
CID 90282969
N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[4-[4-[methyl(2,2,2-trifluoroethyl)amino]piperidine-1-carbonyl]phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118523223
4-[6-[6-amino-5-(trifluoromethyl)pyridin-3-yl]imidazo[1,2-b]pyridazin-3-yl]-5-fluoro-N-(2-imidazol-1-ylethyl)-2-methoxybenzamide
CID 59613269
N-cyclopropyl-4-[6-(4-fluorophenyl)-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-3-methoxybenzamide
CID 66692112
N-cyclopropyl-3-methoxy-4-[6-(2-methylpyrazol-3-yl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide
CID 66692256
N-cyclopropyl-4-[6-(4-fluorophenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-3-methoxybenzamide
CID 66695601
N1-(4-{4-amino-1-[4-{([3-(1H-1-imidazolyl)propyl]amino}methyl)phenyl]-1H-pyrazolo [3,4-d]pyrimidin-3-yl}-2-methoxyphenyl)-2-fluoro-4-(trifluoromethyl)benzamide
CID 69204194
Methyl 4-[[[4,6-diamino-2-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]-methoxycarbonylamino]methyl]-3-methoxybenzoate
CID 69255348
4-[1-[6-Chloro-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]cyclopropyl]-3-methoxybenzamide
CID 87110487
4-[6-Chloro-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-cyclopropyl-3-methoxybenzamide
CID 87110488

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-chloro-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-3-methoxyphenyl]-2-cyclopropylethanone;2-cyclopropyl-1-[4-[6-(4-fluorophenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-3-methoxyphenyl]ethanone?
The IUPAC name of 1-[4-[6-chloro-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-3-methoxyphenyl]-2-cyclopropylethanone;2-cyclopropyl-1-[4-[6-(4-fluorophenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-3-methoxyphenyl]ethanone (CID 158578756) is 1-[4-[6-chloro-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-3-methoxyphenyl]-2-cyclopropylethanone;2-cyclopropyl-1-[4-[6-(4-fluorophenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-3-methoxyphenyl]ethanone.
What is the SMILES notation for 1-[4-[6-chloro-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-3-methoxyphenyl]-2-cyclopropylethanone;2-cyclopropyl-1-[4-[6-(4-fluorophenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-3-methoxyphenyl]ethanone?
The canonical SMILES for 1-[4-[6-chloro-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-3-methoxyphenyl]-2-cyclopropylethanone;2-cyclopropyl-1-[4-[6-(4-fluorophenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-3-methoxyphenyl]ethanone is COc1cc(C(=O)CC2CC2)ccc1-c1cnc2c(NCCC(F)(F)F)cc(-c3ccc(F)cc3)nn12.COc1cc(C(=O)CC2CC2)ccc1-c1cnc2c(NCCC(F)(F)F)cc(Cl)nn12.
What is the InChIKey of 1-[4-[6-chloro-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-3-methoxyphenyl]-2-cyclopropylethanone;2-cyclopropyl-1-[4-[6-(4-fluorophenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-3-methoxyphenyl]ethanone?
The InChIKey is HSZGYROCZHZLTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F4N4O2.C21H20ClF3N4O2/c1-37-25-13-18(24(36)12-16-2-3-16)6-9-20(25)23-15-33-26-22(32-11-10-27(29,30)31)14-21(34-35(23)26)17-4-7-19(28)8-5-17;1-31-18-9-13(17(30)8-12-2-3-12)4-5-14(18)16-11-27-20-15(10-19(22)28-29(16)20)26-7-6-21(23,24)25/h4-9,13-16,32H,2-3,10-12H2,1H3;4-5,9-12,26H,2-3,6-8H2,1H3.
What are the key properties of 1-[4-[6-chloro-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-3-methoxyphenyl]-2-cyclopropylethanone;2-cyclopropyl-1-[4-[6-(4-fluorophenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-3-methoxyphenyl]ethanone?
1-[4-[6-chloro-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-3-methoxyphenyl]-2-cyclopropylethanone;2-cyclopropyl-1-[4-[6-(4-fluorophenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-3-methoxyphenyl]ethanone has a molecular weight of 965.37 g/mol, XLogP of 11.96, 17 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-chloro-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-3-methoxyphenyl]-2-cyclopropylethanone;2-cyclopropyl-1-[4-[6-(4-fluorophenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-3-methoxyphenyl]ethanone is sourced from PubChem (CID 158578756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).