N-cyclopropyl-4-[6-(4-fluoro-3-hydroxyanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide;N-cyclopropyl-4-[6-(4-fluoro-3-methoxyanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide

C53H50F8N12O4 — CID 161493658

IUPACN-cyclopropyl-4-[6-(4-fluoro-3-hydroxyanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide;N-cyclopropyl-4-[6-(4-fluoro-3-methoxyanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
SMILESCOc1cc(Nc2cc(NCCC(F)(F)F)c3ncc(-c4ccc(C(=O)NC5CC5)c(C)c4)n3n2)ccc1F.Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(Nc4ccc(F)c(O)c4)nn23)ccc1C(=O)NC1CC1
InChIInChI=1S/C27H26F4N6O2.C26H24F4N6O2/c1-15-11-16(3-7-19(15)26(38)35-17-4-5-17)22-14-33-25-21(32-10-9-27(29,30)31)13-24(36-37(22)25)34-18-6-8-20(28)23(12-18)39-2;1-14-10-15(2-6-18(14)25(38)34-16-3-4-16)21-13-32-24-20(31-9-8-26(28,29)30)12-23(35-36(21)24)33-17-5-7-19(27)22(37)11-17/h3,6-8,11-14,17,32H,4-5,9-10H2,1-2H3,(H,34,36)(H,35,38);2,5-7,10-13,16,31,37H,3-4,8-9H2,1H3,(H,33,35)(H,34,38)
InChIKeyWFXPLAHLRPILRB-UHFFFAOYSA-N
MW1071.05 g/mol
LogP11.40
Rot. Bonds17

About N-cyclopropyl-4-[6-(4-fluoro-3-hydroxyanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide;N-cyclopropyl-4-[6-(4-fluoro-3-methoxyanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide

N-cyclopropyl-4-[6-(4-fluoro-3-hydroxyanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide;N-cyclopropyl-4-[6-(4-fluoro-3-methoxyanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide (PubChem CID 161493658) has the molecular formula C53H50F8N12O4 and a molecular weight of 1071.05 g/mol. Its IUPAC name is N-cyclopropyl-4-[6-(4-fluoro-3-hydroxyanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide;N-cyclopropyl-4-[6-(4-fluoro-3-methoxyanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[6-(4-fluoro-3-hydroxyanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide;N-cyclopropyl-4-[6-(4-fluoro-3-methoxyanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
PubChem CID161493658
Molecular FormulaC53H50F8N12O4
Molecular Weight1071.05 g/mol
Exact Mass1070.40
IUPAC NameN-cyclopropyl-4-[6-(4-fluoro-3-hydroxyanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide;N-cyclopropyl-4-[6-(4-fluoro-3-methoxyanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
SMILESCOc1cc(Nc2cc(NCCC(F)(F)F)c3ncc(-c4ccc(C(=O)NC5CC5)c(C)c4)n3n2)ccc1F.Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(Nc4ccc(F)c(O)c4)nn23)ccc1C(=O)NC1CC1
InChIInChI=1S/C27H26F4N6O2.C26H24F4N6O2/c1-15-11-16(3-7-19(15)26(38)35-17-4-5-17)22-14-33-25-21(32-10-9-27(29,30)31)13-24(36-37(22)25)34-18-6-8-20(28)23(12-18)39-2;1-14-10-15(2-6-18(14)25(38)34-16-3-4-16)21-13-32-24-20(31-9-8-26(28,29)30)12-23(35-36(21)24)33-17-5-7-19(27)22(37)11-17/h3,6-8,11-14,17,32H,4-5,9-10H2,1-2H3,(H,34,36)(H,35,38);2,5-7,10-13,16,31,37H,3-4,8-9H2,1H3,(H,33,35)(H,34,38)
InChIKeyWFXPLAHLRPILRB-UHFFFAOYSA-N
XLogP11.40
TPSA196.16 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms77
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001071.05
LogP ≤ 511.40
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-(4-fluoro-3-hydroxyanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide;N-cyclopropyl-4-[6-(4-fluoro-3-methoxyanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[6-(4-fluoro-3-hydroxyanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide;N-cyclopropyl-4-[6-(4-fluoro-3-methoxyanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
The IUPAC name of N-cyclopropyl-4-[6-(4-fluoro-3-hydroxyanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide;N-cyclopropyl-4-[6-(4-fluoro-3-methoxyanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide (CID 161493658) is N-cyclopropyl-4-[6-(4-fluoro-3-hydroxyanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide;N-cyclopropyl-4-[6-(4-fluoro-3-methoxyanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide.
What is the SMILES notation for N-cyclopropyl-4-[6-(4-fluoro-3-hydroxyanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide;N-cyclopropyl-4-[6-(4-fluoro-3-methoxyanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
The canonical SMILES for N-cyclopropyl-4-[6-(4-fluoro-3-hydroxyanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide;N-cyclopropyl-4-[6-(4-fluoro-3-methoxyanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide is COc1cc(Nc2cc(NCCC(F)(F)F)c3ncc(-c4ccc(C(=O)NC5CC5)c(C)c4)n3n2)ccc1F.Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(Nc4ccc(F)c(O)c4)nn23)ccc1C(=O)NC1CC1.
What is the InChIKey of N-cyclopropyl-4-[6-(4-fluoro-3-hydroxyanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide;N-cyclopropyl-4-[6-(4-fluoro-3-methoxyanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
The InChIKey is WFXPLAHLRPILRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F4N6O2.C26H24F4N6O2/c1-15-11-16(3-7-19(15)26(38)35-17-4-5-17)22-14-33-25-21(32-10-9-27(29,30)31)13-24(36-37(22)25)34-18-6-8-20(28)23(12-18)39-2;1-14-10-15(2-6-18(14)25(38)34-16-3-4-16)21-13-32-24-20(31-9-8-26(28,29)30)12-23(35-36(21)24)33-17-5-7-19(27)22(37)11-17/h3,6-8,11-14,17,32H,4-5,9-10H2,1-2H3,(H,34,36)(H,35,38);2,5-7,10-13,16,31,37H,3-4,8-9H2,1H3,(H,33,35)(H,34,38).
What are the key properties of N-cyclopropyl-4-[6-(4-fluoro-3-hydroxyanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide;N-cyclopropyl-4-[6-(4-fluoro-3-methoxyanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
N-cyclopropyl-4-[6-(4-fluoro-3-hydroxyanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide;N-cyclopropyl-4-[6-(4-fluoro-3-methoxyanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide has a molecular weight of 1071.05 g/mol, XLogP of 11.40, 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-(4-fluoro-3-hydroxyanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide;N-cyclopropyl-4-[6-(4-fluoro-3-methoxyanilino)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide is sourced from PubChem (CID 161493658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).