4,4-difluoro-1-[4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]butan-1-one;4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzoic acid

C49H40F10N8O5 — CID 158253056

IUPAC4,4-difluoro-1-[4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]butan-1-one;4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzoic acid
SMILESCc1cc(-c2cnc3c(NCCC(F)(F)F)cc(Oc4cccc(F)c4)nn23)ccc1C(=O)CCC(F)F.Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(Oc4cccc(F)c4)nn23)ccc1C(=O)O
InChIInChI=1S/C26H22F6N4O2.C23H18F4N4O3/c1-15-11-16(5-6-19(15)22(37)7-8-23(28)29)21-14-34-25-20(33-10-9-26(30,31)32)13-24(35-36(21)25)38-18-4-2-3-17(27)12-18;1-13-9-14(5-6-17(13)22(32)33)19-12-29-21-18(28-8-7-23(25,26)27)11-20(30-31(19)21)34-16-4-2-3-15(24)10-16/h2-6,11-14,23,33H,7-10H2,1H3;2-6,9-12,28H,7-8H2,1H3,(H,32,33)
InChIKeyGGYIGPHIBIYFDP-UHFFFAOYSA-N
MW1010.89 g/mol
LogP12.93
Rot. Bonds17

About 4,4-difluoro-1-[4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]butan-1-one;4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzoic acid

4,4-difluoro-1-[4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]butan-1-one;4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzoic acid (PubChem CID 158253056) has the molecular formula C49H40F10N8O5 and a molecular weight of 1010.89 g/mol. Its IUPAC name is 4,4-difluoro-1-[4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]butan-1-one;4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzoic acid.

Molecular Properties

Compound Name4,4-difluoro-1-[4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]butan-1-one;4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzoic acid
PubChem CID158253056
Molecular FormulaC49H40F10N8O5
Molecular Weight1010.89 g/mol
Exact Mass1010.30
IUPAC Name4,4-difluoro-1-[4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]butan-1-one;4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzoic acid
SMILESCc1cc(-c2cnc3c(NCCC(F)(F)F)cc(Oc4cccc(F)c4)nn23)ccc1C(=O)CCC(F)F.Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(Oc4cccc(F)c4)nn23)ccc1C(=O)O
InChIInChI=1S/C26H22F6N4O2.C23H18F4N4O3/c1-15-11-16(5-6-19(15)22(37)7-8-23(28)29)21-14-34-25-20(33-10-9-26(30,31)32)13-24(35-36(21)25)38-18-4-2-3-17(27)12-18;1-13-9-14(5-6-17(13)22(32)33)19-12-29-21-18(28-8-7-23(25,26)27)11-20(30-31(19)21)34-16-4-2-3-15(24)10-16/h2-6,11-14,23,33H,7-10H2,1H3;2-6,9-12,28H,7-8H2,1H3,(H,32,33)
InChIKeyGGYIGPHIBIYFDP-UHFFFAOYSA-N
XLogP12.93
TPSA157.27 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001010.89
LogP ≤ 512.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 4,4-difluoro-1-[4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]butan-1-one;4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Bay-1217389
CID 78320750
4-[(4-methylpiperazin-1-yl)methyl]-N-[3-(1-methyl-6-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide
CID 146555673
4-[(4-methylpiperazin-1-yl)methyl]-N-[3-(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide
CID 146556316
N-cyclopropyl-4-{6-(2,3-difluoro-4-methoxyphenoxy)-8-[(tetrahydro-2H-pyran-4-ylmethyl)amino]imidazo[1,2-b]pyridazin-3-yl}-2-methylbenzamide
CID 90381523
4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(1-methyl-6-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)oxybenzamide
CID 146556353
4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)oxybenzamide
CID 146556356
US9512130, Ref.
CID 66691294
4-[[[4-[4-[[1-[(3-Fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxycyclohexyl]amino]methyl]benzoic acid
CID 11534531
N-{3-[(2-{[2-(methylamino)pyrimidin-4-yl]amino}imidazo[1,2-b]pyridazin-6-yl)oxy]phenyl}-3-(trifluoromethyl)benzamide
CID 24767982
N-cyclopropyl-4-[6-(4-fluorophenoxy)-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
CID 56928910
N-cyclopropyl-4-[6-(5-fluoro-2-methylphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
CID 56929376
4-[6-(2-amino-4-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide
CID 56929377

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-1-[4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]butan-1-one;4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzoic acid?
The IUPAC name of 4,4-difluoro-1-[4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]butan-1-one;4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzoic acid (CID 158253056) is 4,4-difluoro-1-[4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]butan-1-one;4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzoic acid.
What is the SMILES notation for 4,4-difluoro-1-[4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]butan-1-one;4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzoic acid?
The canonical SMILES for 4,4-difluoro-1-[4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]butan-1-one;4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzoic acid is Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(Oc4cccc(F)c4)nn23)ccc1C(=O)CCC(F)F.Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(Oc4cccc(F)c4)nn23)ccc1C(=O)O.
What is the InChIKey of 4,4-difluoro-1-[4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]butan-1-one;4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzoic acid?
The InChIKey is GGYIGPHIBIYFDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F6N4O2.C23H18F4N4O3/c1-15-11-16(5-6-19(15)22(37)7-8-23(28)29)21-14-34-25-20(33-10-9-26(30,31)32)13-24(35-36(21)25)38-18-4-2-3-17(27)12-18;1-13-9-14(5-6-17(13)22(32)33)19-12-29-21-18(28-8-7-23(25,26)27)11-20(30-31(19)21)34-16-4-2-3-15(24)10-16/h2-6,11-14,23,33H,7-10H2,1H3;2-6,9-12,28H,7-8H2,1H3,(H,32,33).
What are the key properties of 4,4-difluoro-1-[4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]butan-1-one;4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzoic acid?
4,4-difluoro-1-[4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]butan-1-one;4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzoic acid has a molecular weight of 1010.89 g/mol, XLogP of 12.93, 17 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-1-[4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]butan-1-one;4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzoic acid is sourced from PubChem (CID 158253056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).