N-cyclopropyl-4-[6-(5-fluoro-2-phenylmethoxybenzoyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide;N-cyclopropyl-4-[6-[1-(5-fluoro-2-phenylmethoxyphenyl)ethenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide

C69H60F8N10O5 — CID 158032400

IUPACN-cyclopropyl-4-[6-(5-fluoro-2-phenylmethoxybenzoyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide;N-cyclopropyl-4-[6-[1-(5-fluoro-2-phenylmethoxyphenyl)ethenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
SMILESC=C(c1cc(NCCC(F)(F)F)c2ncc(-c3ccc(C(=O)NC4CC4)c(C)c3)n2n1)c1cc(F)ccc1OCc1ccccc1.Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(C(=O)c4cc(F)ccc4OCc4ccccc4)nn23)ccc1C(=O)NC1CC1
InChIInChI=1S/C35H31F4N5O2.C34H29F4N5O3/c1-21-16-24(8-12-27(21)34(45)42-26-10-11-26)31-19-41-33-30(40-15-14-35(37,38)39)18-29(43-44(31)33)22(2)28-17-25(36)9-13-32(28)46-20-23-6-4-3-5-7-23;1-20-15-22(7-11-25(20)33(45)41-24-9-10-24)29-18-40-32-28(39-14-13-34(36,37)38)17-27(42-43(29)32)31(44)26-16-23(35)8-12-30(26)46-19-21-5-3-2-4-6-21/h3-9,12-13,16-19,26,40H,2,10-11,14-15,20H2,1H3,(H,42,45);2-8,11-12,15-18,24,39H,9-10,13-14,19H2,1H3,(H,41,45)
InChIKeyFHIKKOPBPHAZGX-UHFFFAOYSA-N
MW1261.29 g/mol
LogP14.65
Rot. Bonds22

About N-cyclopropyl-4-[6-(5-fluoro-2-phenylmethoxybenzoyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide;N-cyclopropyl-4-[6-[1-(5-fluoro-2-phenylmethoxyphenyl)ethenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide

N-cyclopropyl-4-[6-(5-fluoro-2-phenylmethoxybenzoyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide;N-cyclopropyl-4-[6-[1-(5-fluoro-2-phenylmethoxyphenyl)ethenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide (PubChem CID 158032400) has the molecular formula C69H60F8N10O5 and a molecular weight of 1261.29 g/mol. Its IUPAC name is N-cyclopropyl-4-[6-(5-fluoro-2-phenylmethoxybenzoyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide;N-cyclopropyl-4-[6-[1-(5-fluoro-2-phenylmethoxyphenyl)ethenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[6-(5-fluoro-2-phenylmethoxybenzoyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide;N-cyclopropyl-4-[6-[1-(5-fluoro-2-phenylmethoxyphenyl)ethenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
PubChem CID158032400
Molecular FormulaC69H60F8N10O5
Molecular Weight1261.29 g/mol
Exact Mass1260.46
IUPAC NameN-cyclopropyl-4-[6-(5-fluoro-2-phenylmethoxybenzoyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide;N-cyclopropyl-4-[6-[1-(5-fluoro-2-phenylmethoxyphenyl)ethenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
SMILESC=C(c1cc(NCCC(F)(F)F)c2ncc(-c3ccc(C(=O)NC4CC4)c(C)c3)n2n1)c1cc(F)ccc1OCc1ccccc1.Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(C(=O)c4cc(F)ccc4OCc4ccccc4)nn23)ccc1C(=O)NC1CC1
InChIInChI=1S/C35H31F4N5O2.C34H29F4N5O3/c1-21-16-24(8-12-27(21)34(45)42-26-10-11-26)31-19-41-33-30(40-15-14-35(37,38)39)18-29(43-44(31)33)22(2)28-17-25(36)9-13-32(28)46-20-23-6-4-3-5-7-23;1-20-15-22(7-11-25(20)33(45)41-24-9-10-24)29-18-40-32-28(39-14-13-34(36,37)38)17-27(42-43(29)32)31(44)26-16-23(35)8-12-30(26)46-19-21-5-3-2-4-6-21/h3-9,12-13,16-19,26,40H,2,10-11,14-15,20H2,1H3,(H,42,45);2-8,11-12,15-18,24,39H,9-10,13-14,19H2,1H3,(H,41,45)
InChIKeyFHIKKOPBPHAZGX-UHFFFAOYSA-N
XLogP14.65
TPSA178.17 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds22
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001261.29
LogP ≤ 514.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze N-cyclopropyl-4-[6-(5-fluoro-2-phenylmethoxybenzoyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide;N-cyclopropyl-4-[6-[1-(5-fluoro-2-phenylmethoxyphenyl)ethenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide with MolForge

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Related Compounds

Bay-1217389
CID 78320750
N-cyclopropyl-4-[6-(3-fluoro-4-methoxybenzoyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
CID 71735277
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-[6-(3-methoxybenzoyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
CID 71735120
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-[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
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
N-cyclopropyl-4-[6-(4-fluorophenoxy)-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide
CID 118732122
N-cyclopropyl-4-[6-(2-fluorophenoxy)-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide
CID 118732123

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[6-(5-fluoro-2-phenylmethoxybenzoyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide;N-cyclopropyl-4-[6-[1-(5-fluoro-2-phenylmethoxyphenyl)ethenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
The IUPAC name of N-cyclopropyl-4-[6-(5-fluoro-2-phenylmethoxybenzoyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide;N-cyclopropyl-4-[6-[1-(5-fluoro-2-phenylmethoxyphenyl)ethenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide (CID 158032400) is N-cyclopropyl-4-[6-(5-fluoro-2-phenylmethoxybenzoyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide;N-cyclopropyl-4-[6-[1-(5-fluoro-2-phenylmethoxyphenyl)ethenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide.
What is the SMILES notation for N-cyclopropyl-4-[6-(5-fluoro-2-phenylmethoxybenzoyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide;N-cyclopropyl-4-[6-[1-(5-fluoro-2-phenylmethoxyphenyl)ethenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
The canonical SMILES for N-cyclopropyl-4-[6-(5-fluoro-2-phenylmethoxybenzoyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide;N-cyclopropyl-4-[6-[1-(5-fluoro-2-phenylmethoxyphenyl)ethenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide is C=C(c1cc(NCCC(F)(F)F)c2ncc(-c3ccc(C(=O)NC4CC4)c(C)c3)n2n1)c1cc(F)ccc1OCc1ccccc1.Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(C(=O)c4cc(F)ccc4OCc4ccccc4)nn23)ccc1C(=O)NC1CC1.
What is the InChIKey of N-cyclopropyl-4-[6-(5-fluoro-2-phenylmethoxybenzoyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide;N-cyclopropyl-4-[6-[1-(5-fluoro-2-phenylmethoxyphenyl)ethenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
The InChIKey is FHIKKOPBPHAZGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31F4N5O2.C34H29F4N5O3/c1-21-16-24(8-12-27(21)34(45)42-26-10-11-26)31-19-41-33-30(40-15-14-35(37,38)39)18-29(43-44(31)33)22(2)28-17-25(36)9-13-32(28)46-20-23-6-4-3-5-7-23;1-20-15-22(7-11-25(20)33(45)41-24-9-10-24)29-18-40-32-28(39-14-13-34(36,37)38)17-27(42-43(29)32)31(44)26-16-23(35)8-12-30(26)46-19-21-5-3-2-4-6-21/h3-9,12-13,16-19,26,40H,2,10-11,14-15,20H2,1H3,(H,42,45);2-8,11-12,15-18,24,39H,9-10,13-14,19H2,1H3,(H,41,45).
What are the key properties of N-cyclopropyl-4-[6-(5-fluoro-2-phenylmethoxybenzoyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide;N-cyclopropyl-4-[6-[1-(5-fluoro-2-phenylmethoxyphenyl)ethenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
N-cyclopropyl-4-[6-(5-fluoro-2-phenylmethoxybenzoyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide;N-cyclopropyl-4-[6-[1-(5-fluoro-2-phenylmethoxyphenyl)ethenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide has a molecular weight of 1261.29 g/mol, XLogP of 14.65, 22 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[6-(5-fluoro-2-phenylmethoxybenzoyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide;N-cyclopropyl-4-[6-[1-(5-fluoro-2-phenylmethoxyphenyl)ethenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide is sourced from PubChem (CID 158032400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).