4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-(1-methoxycyclopropyl)-2-methylbenzamide;4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzoic acid

C50H43F8N9O6 — CID 157456137

IUPAC4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-(1-methoxycyclopropyl)-2-methylbenzamide;4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzoic acid
SMILESCOC1(NC(=O)c2ccc(-c3cnc4c(NCCC(F)(F)F)cc(Oc5cccc(F)c5)nn34)cc2C)CC1.Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(Oc4cccc(F)c4)nn23)ccc1C(=O)O
InChIInChI=1S/C27H25F4N5O3.C23H18F4N4O3/c1-16-12-17(6-7-20(16)25(37)34-26(38-2)8-9-26)22-15-33-24-21(32-11-10-27(29,30)31)14-23(35-36(22)24)39-19-5-3-4-18(28)13-19;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/h3-7,12-15,32H,8-11H2,1-2H3,(H,34,37);2-6,9-12,28H,7-8H2,1H3,(H,32,33)
InChIKeyBTJLTOQEQDFXHW-UHFFFAOYSA-N
MW1017.93 g/mol
LogP11.57
Rot. Bonds16

About 4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-(1-methoxycyclopropyl)-2-methylbenzamide;4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzoic acid

4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-(1-methoxycyclopropyl)-2-methylbenzamide;4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzoic acid (PubChem CID 157456137) has the molecular formula C50H43F8N9O6 and a molecular weight of 1017.93 g/mol. Its IUPAC name is 4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-(1-methoxycyclopropyl)-2-methylbenzamide;4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-(1-methoxycyclopropyl)-2-methylbenzamide;4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzoic acid
PubChem CID157456137
Molecular FormulaC50H43F8N9O6
Molecular Weight1017.93 g/mol
Exact Mass1017.32
IUPAC Name4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-(1-methoxycyclopropyl)-2-methylbenzamide;4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzoic acid
SMILESCOC1(NC(=O)c2ccc(-c3cnc4c(NCCC(F)(F)F)cc(Oc5cccc(F)c5)nn34)cc2C)CC1.Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(Oc4cccc(F)c4)nn23)ccc1C(=O)O
InChIInChI=1S/C27H25F4N5O3.C23H18F4N4O3/c1-16-12-17(6-7-20(16)25(37)34-26(38-2)8-9-26)22-15-33-24-21(32-11-10-27(29,30)31)14-23(35-36(22)24)39-19-5-3-4-18(28)13-19;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/h3-7,12-15,32H,8-11H2,1-2H3,(H,34,37);2-6,9-12,28H,7-8H2,1H3,(H,32,33)
InChIKeyBTJLTOQEQDFXHW-UHFFFAOYSA-N
XLogP11.57
TPSA178.53 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001017.93
LogP ≤ 511.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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

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Related Compounds

Bay-1217389
CID 78320750
N-cyclopropyl-4-[6-[difluoro-(4-methoxyphenyl)methyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
CID 71735440
N-Cyclopropyl-4-{6-[1-(3-fluoro-4-methoxyphenyl)ethenyl]-8-[(3, 3,3-trifluoropropyl)amino]imidazo[1, 2-b]pyridazin-3-yl}-2-methylbenzamide
CID 71737355
N-cyclopropyl-4-[8-[(3-hydroxy-3-methylcyclobutyl)methylamino]-6-pyridin-3-yloxyimidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
CID 156018633
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
3-[6-(3-hydroxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]oxy-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 146556253
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-[1-(3-methoxyphenyl)ethenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
CID 71735121
N-cyclopropyl-4-[6-[1-(4-methoxyphenyl)ethenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
CID 71735274
N-cyclopropyl-4-{6-[1-(5-fluoro-2-hydroxyphenyl)ethenyl]-8-[(3,3,3-trifluoropropyl)amino]imidazo[1, 2-b]pyridazin-3-yl}-2-methylbenzamide
CID 71735601
N-cyclopropyl-4-[6-[difluoro-(3-fluoro-4-methoxyphenyl)methyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
CID 71737356
N-cyclopropyl-4-[6-(3-fluoro-4-methoxyphenoxy)-8-(oxetan-3-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
CID 78320433

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]-N-(1-methoxycyclopropyl)-2-methylbenzamide;4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzoic acid?
The IUPAC name of 4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-(1-methoxycyclopropyl)-2-methylbenzamide;4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzoic acid (CID 157456137) is 4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-(1-methoxycyclopropyl)-2-methylbenzamide;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-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-(1-methoxycyclopropyl)-2-methylbenzamide;4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzoic acid?
The canonical SMILES for 4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-(1-methoxycyclopropyl)-2-methylbenzamide;4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzoic acid is COC1(NC(=O)c2ccc(-c3cnc4c(NCCC(F)(F)F)cc(Oc5cccc(F)c5)nn34)cc2C)CC1.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]-N-(1-methoxycyclopropyl)-2-methylbenzamide;4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzoic acid?
The InChIKey is BTJLTOQEQDFXHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F4N5O3.C23H18F4N4O3/c1-16-12-17(6-7-20(16)25(37)34-26(38-2)8-9-26)22-15-33-24-21(32-11-10-27(29,30)31)14-23(35-36(22)24)39-19-5-3-4-18(28)13-19;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/h3-7,12-15,32H,8-11H2,1-2H3,(H,34,37);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]-N-(1-methoxycyclopropyl)-2-methylbenzamide;4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzoic acid?
4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-(1-methoxycyclopropyl)-2-methylbenzamide;4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzoic acid has a molecular weight of 1017.93 g/mol, XLogP of 11.57, 16 rotatable bonds, 4 hydrogen bond donors, and 13 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]-N-(1-methoxycyclopropyl)-2-methylbenzamide;4-[6-(3-fluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzoic acid is sourced from PubChem (CID 157456137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).