N-cyclopropyl-4-[6-(3-hydroxy-2-methylanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide;N-cyclopropyl-4-[6-(3-methoxy-2-methylanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide

C55H56F6N12O4 — CID 158432395

IUPACN-cyclopropyl-4-[6-(3-hydroxy-2-methylanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide;N-cyclopropyl-4-[6-(3-methoxy-2-methylanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
SMILESCOc1cccc(Nc2cc(NCCC(F)(F)F)c3ncc(-c4ccc(C(=O)NC5CC5)c(C)c4)n3n2)c1C.Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(Nc4cccc(O)c4C)nn23)ccc1C(=O)NC1CC1
InChIInChI=1S/C28H29F3N6O2.C27H27F3N6O2/c1-16-13-18(7-10-20(16)27(38)34-19-8-9-19)23-15-33-26-22(32-12-11-28(29,30)31)14-25(36-37(23)26)35-21-5-4-6-24(39-3)17(21)2;1-15-12-17(6-9-19(15)26(38)33-18-7-8-18)22-14-32-25-21(31-11-10-27(28,29)30)13-24(35-36(22)25)34-20-4-3-5-23(37)16(20)2/h4-7,10,13-15,19,32H,8-9,11-12H2,1-3H3,(H,34,38)(H,35,36);3-6,9,12-14,18,31,37H,7-8,10-11H2,1-2H3,(H,33,38)(H,34,35)
InChIKeyHBUVLIIVOANXDY-UHFFFAOYSA-N
MW1063.12 g/mol
LogP11.74
Rot. Bonds17

About N-cyclopropyl-4-[6-(3-hydroxy-2-methylanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide;N-cyclopropyl-4-[6-(3-methoxy-2-methylanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide

N-cyclopropyl-4-[6-(3-hydroxy-2-methylanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide;N-cyclopropyl-4-[6-(3-methoxy-2-methylanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide (PubChem CID 158432395) has the molecular formula C55H56F6N12O4 and a molecular weight of 1063.12 g/mol. Its IUPAC name is N-cyclopropyl-4-[6-(3-hydroxy-2-methylanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide;N-cyclopropyl-4-[6-(3-methoxy-2-methylanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[6-(3-hydroxy-2-methylanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide;N-cyclopropyl-4-[6-(3-methoxy-2-methylanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
PubChem CID158432395
Molecular FormulaC55H56F6N12O4
Molecular Weight1063.12 g/mol
Exact Mass1062.45
IUPAC NameN-cyclopropyl-4-[6-(3-hydroxy-2-methylanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide;N-cyclopropyl-4-[6-(3-methoxy-2-methylanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
SMILESCOc1cccc(Nc2cc(NCCC(F)(F)F)c3ncc(-c4ccc(C(=O)NC5CC5)c(C)c4)n3n2)c1C.Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(Nc4cccc(O)c4C)nn23)ccc1C(=O)NC1CC1
InChIInChI=1S/C28H29F3N6O2.C27H27F3N6O2/c1-16-13-18(7-10-20(16)27(38)34-19-8-9-19)23-15-33-26-22(32-12-11-28(29,30)31)14-25(36-37(23)26)35-21-5-4-6-24(39-3)17(21)2;1-15-12-17(6-9-19(15)26(38)33-18-7-8-18)22-14-32-25-21(31-11-10-27(28,29)30)13-24(35-36(22)25)34-20-4-3-5-23(37)16(20)2/h4-7,10,13-15,19,32H,8-9,11-12H2,1-3H3,(H,34,38)(H,35,36);3-6,9,12-14,18,31,37H,7-8,10-11H2,1-2H3,(H,33,38)(H,34,35)
InChIKeyHBUVLIIVOANXDY-UHFFFAOYSA-N
XLogP11.74
TPSA196.16 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms77
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001063.12
LogP ≤ 511.74
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}

Analyze N-cyclopropyl-4-[6-(3-hydroxy-2-methylanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide;N-cyclopropyl-4-[6-(3-methoxy-2-methylanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide with MolForge

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Related Compounds

N-cyclopropyl-4-[6-(3-fluoro-4-methoxyanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
CID 56929379
N-cyclopropyl-2-methyl-4-[6-(3-methylanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide
CID 56929380
4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide;N-cyclopropyl-4-[6-(5-fluoro-2-methylanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
CID 159842603
N-cyclopropyl-4-[6-(3,4-difluoroanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
CID 66692170
N-cyclopropyl-4-[6-(3-methoxyphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
CID 66691054
N-cyclopropyl-4-[6-(2,3-difluoro-4-methoxyphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
CID 78320750
N-cyclopropyl-4-[6-(3-hydroxyphenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
CID 66691442
N-cyclopropyl-4-[6-(3-fluorophenyl)sulfinyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
CID 66692036
N-cyclopropyl-4-[6-(2-methoxy-3-propan-2-ylphenyl)sulfanyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
CID 118944796
N-cyclopropyl-4-[6-(3-hydroxyanilino)-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide;N-cyclopropyl-4-[8-[(2-hydroxy-2-methylpropyl)amino]-6-(3-methoxyanilino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
CID 158965524
N-cyclopropyl-4-[6-[(2,3-difluorophenyl)methyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
CID 144755697
4-[6-[(3-butylphenyl)methyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide
CID 123986175

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[6-(3-hydroxy-2-methylanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide;N-cyclopropyl-4-[6-(3-methoxy-2-methylanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
The IUPAC name of N-cyclopropyl-4-[6-(3-hydroxy-2-methylanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide;N-cyclopropyl-4-[6-(3-methoxy-2-methylanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide (CID 158432395) is N-cyclopropyl-4-[6-(3-hydroxy-2-methylanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide;N-cyclopropyl-4-[6-(3-methoxy-2-methylanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide.
What is the SMILES notation for N-cyclopropyl-4-[6-(3-hydroxy-2-methylanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide;N-cyclopropyl-4-[6-(3-methoxy-2-methylanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
The canonical SMILES for N-cyclopropyl-4-[6-(3-hydroxy-2-methylanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide;N-cyclopropyl-4-[6-(3-methoxy-2-methylanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide is COc1cccc(Nc2cc(NCCC(F)(F)F)c3ncc(-c4ccc(C(=O)NC5CC5)c(C)c4)n3n2)c1C.Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(Nc4cccc(O)c4C)nn23)ccc1C(=O)NC1CC1.
What is the InChIKey of N-cyclopropyl-4-[6-(3-hydroxy-2-methylanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide;N-cyclopropyl-4-[6-(3-methoxy-2-methylanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
The InChIKey is HBUVLIIVOANXDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N6O2.C27H27F3N6O2/c1-16-13-18(7-10-20(16)27(38)34-19-8-9-19)23-15-33-26-22(32-12-11-28(29,30)31)14-25(36-37(23)26)35-21-5-4-6-24(39-3)17(21)2;1-15-12-17(6-9-19(15)26(38)33-18-7-8-18)22-14-32-25-21(31-11-10-27(28,29)30)13-24(35-36(22)25)34-20-4-3-5-23(37)16(20)2/h4-7,10,13-15,19,32H,8-9,11-12H2,1-3H3,(H,34,38)(H,35,36);3-6,9,12-14,18,31,37H,7-8,10-11H2,1-2H3,(H,33,38)(H,34,35).
What are the key properties of N-cyclopropyl-4-[6-(3-hydroxy-2-methylanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide;N-cyclopropyl-4-[6-(3-methoxy-2-methylanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
N-cyclopropyl-4-[6-(3-hydroxy-2-methylanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide;N-cyclopropyl-4-[6-(3-methoxy-2-methylanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide has a molecular weight of 1063.12 g/mol, XLogP of 11.74, 17 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[6-(3-hydroxy-2-methylanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide;N-cyclopropyl-4-[6-(3-methoxy-2-methylanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide is sourced from PubChem (CID 158432395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).