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

C50H44F8N8O5 — CID 158613483

IUPAC4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzoic acid;1-[4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]-3-methylbutan-1-one
SMILESCc1cc(-c2cnc3c(NCCC(F)(F)F)cc(Oc4cccc(F)c4)nn23)ccc1C(=O)CC(C)C.Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(Oc4cccc(F)c4)nn23)ccc1C(=O)O
InChIInChI=1S/C27H26F4N4O2.C23H18F4N4O3/c1-16(2)11-24(36)21-8-7-18(12-17(21)3)23-15-33-26-22(32-10-9-27(29,30)31)14-25(34-35(23)26)37-20-6-4-5-19(28)13-20;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/h4-8,12-16,32H,9-11H2,1-3H3;2-6,9-12,28H,7-8H2,1H3,(H,32,33)
InChIKeyHXCRYEKGOCUHHN-UHFFFAOYSA-N
MW988.94 g/mol
LogP12.93
Rot. Bonds16

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

4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzoic acid;1-[4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]-3-methylbutan-1-one (PubChem CID 158613483) has the molecular formula C50H44F8N8O5 and a molecular weight of 988.94 g/mol. Its IUPAC name is 4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzoic acid;1-[4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]-3-methylbutan-1-one.

Molecular Properties

Compound Name4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzoic acid;1-[4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]-3-methylbutan-1-one
PubChem CID158613483
Molecular FormulaC50H44F8N8O5
Molecular Weight988.94 g/mol
Exact Mass988.33
IUPAC Name4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzoic acid;1-[4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]-3-methylbutan-1-one
SMILESCc1cc(-c2cnc3c(NCCC(F)(F)F)cc(Oc4cccc(F)c4)nn23)ccc1C(=O)CC(C)C.Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(Oc4cccc(F)c4)nn23)ccc1C(=O)O
InChIInChI=1S/C27H26F4N4O2.C23H18F4N4O3/c1-16(2)11-24(36)21-8-7-18(12-17(21)3)23-15-33-26-22(32-10-9-27(29,30)31)14-25(34-35(23)26)37-20-6-4-5-19(28)13-20;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/h4-8,12-16,32H,9-11H2,1-3H3;2-6,9-12,28H,7-8H2,1H3,(H,32,33)
InChIKeyHXCRYEKGOCUHHN-UHFFFAOYSA-N
XLogP12.93
TPSA157.27 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500988.94
LogP ≤ 512.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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

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Related Compounds

Bay-1217389
CID 78320750
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
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
N-cyclopropyl-4-[6-(2-fluoro-4-methoxyphenoxy)-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
CID 56929468
N-[6-[3-(2-methylpyrazol-3-yl)phenoxy]imidazo[1,2-b]pyridazin-2-yl]-4-(trifluoromethyl)benzamide
CID 59175304
N-cyclopropyl-4-[8-[(1,1-dihydroxythian-4-yl)methylamino]-6-(3-fluorophenoxy)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
CID 66691113

Frequently Asked Questions

What is the IUPAC name of 4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzoic acid;1-[4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]-3-methylbutan-1-one?
The IUPAC name of 4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzoic acid;1-[4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]-3-methylbutan-1-one (CID 158613483) is 4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzoic acid;1-[4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]-3-methylbutan-1-one.
What is the SMILES notation for 4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzoic acid;1-[4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]-3-methylbutan-1-one?
The canonical SMILES for 4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzoic acid;1-[4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]-3-methylbutan-1-one is Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(Oc4cccc(F)c4)nn23)ccc1C(=O)CC(C)C.Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(Oc4cccc(F)c4)nn23)ccc1C(=O)O.
What is the InChIKey of 4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzoic acid;1-[4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]-3-methylbutan-1-one?
The InChIKey is HXCRYEKGOCUHHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F4N4O2.C23H18F4N4O3/c1-16(2)11-24(36)21-8-7-18(12-17(21)3)23-15-33-26-22(32-10-9-27(29,30)31)14-25(34-35(23)26)37-20-6-4-5-19(28)13-20;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/h4-8,12-16,32H,9-11H2,1-3H3;2-6,9-12,28H,7-8H2,1H3,(H,32,33).
What are the key properties of 4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzoic acid;1-[4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]-3-methylbutan-1-one?
4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzoic acid;1-[4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]-3-methylbutan-1-one has a molecular weight of 988.94 g/mol, XLogP of 12.93, 16 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzoic acid;1-[4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]-3-methylbutan-1-one is sourced from PubChem (CID 158613483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).