(4E,5E)-5-ethylidene-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-6-methyl-4-[2-(methylamino)prop-2-enylidene]pyridazin-3-amine;oxolane

C23H28F4N4O — CID 166548633

IUPAC(4E,5E)-5-ethylidene-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-6-methyl-4-[2-(methylamino)prop-2-enylidene]pyridazin-3-amine;oxolane
SMILESC1CCOC1.C=C(/C=c1/c(NCc2cccc(C(F)(F)F)c2F)nnc(C)/c1=C/C)NC
InChIInChI=1S/C19H20F4N4.C4H8O/c1-5-14-12(3)26-27-18(15(14)9-11(2)24-4)25-10-13-7-6-8-16(17(13)20)19(21,22)23;1-2-4-5-3-1/h5-9,24H,2,10H2,1,3-4H3,(H,25,27);1-4H2/b14-5-,15-9+;
InChIKeyCVGIYNDOXJLAEF-XTGAQLTBSA-N
MW452.50 g/mol
LogP3.67
Rot. Bonds5

About (4E,5E)-5-ethylidene-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-6-methyl-4-[2-(methylamino)prop-2-enylidene]pyridazin-3-amine;oxolane

(4E,5E)-5-ethylidene-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-6-methyl-4-[2-(methylamino)prop-2-enylidene]pyridazin-3-amine;oxolane (PubChem CID 166548633) has the molecular formula C23H28F4N4O and a molecular weight of 452.50 g/mol. Its IUPAC name is (4E,5E)-5-ethylidene-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-6-methyl-4-[2-(methylamino)prop-2-enylidene]pyridazin-3-amine;oxolane.

Molecular Properties

Compound Name(4E,5E)-5-ethylidene-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-6-methyl-4-[2-(methylamino)prop-2-enylidene]pyridazin-3-amine;oxolane
PubChem CID166548633
Molecular FormulaC23H28F4N4O
Molecular Weight452.50 g/mol
Exact Mass452.22
IUPAC Name(4E,5E)-5-ethylidene-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-6-methyl-4-[2-(methylamino)prop-2-enylidene]pyridazin-3-amine;oxolane
SMILESC1CCOC1.C=C(/C=c1/c(NCc2cccc(C(F)(F)F)c2F)nnc(C)/c1=C/C)NC
InChIInChI=1S/C19H20F4N4.C4H8O/c1-5-14-12(3)26-27-18(15(14)9-11(2)24-4)25-10-13-7-6-8-16(17(13)20)19(21,22)23;1-2-4-5-3-1/h5-9,24H,2,10H2,1,3-4H3,(H,25,27);1-4H2/b14-5-,15-9+;
InChIKeyCVGIYNDOXJLAEF-XTGAQLTBSA-N
XLogP3.67
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.50
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (4E,5E)-5-ethylidene-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-6-methyl-4-[2-(methylamino)prop-2-enylidene]pyridazin-3-amine;oxolane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4E,5E)-5-ethylidene-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-6-methyl-4-[2-(methylamino)prop-2-enylidene]pyridazin-3-amine;oxolane?
The IUPAC name of (4E,5E)-5-ethylidene-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-6-methyl-4-[2-(methylamino)prop-2-enylidene]pyridazin-3-amine;oxolane (CID 166548633) is (4E,5E)-5-ethylidene-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-6-methyl-4-[2-(methylamino)prop-2-enylidene]pyridazin-3-amine;oxolane.
What is the SMILES notation for (4E,5E)-5-ethylidene-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-6-methyl-4-[2-(methylamino)prop-2-enylidene]pyridazin-3-amine;oxolane?
The canonical SMILES for (4E,5E)-5-ethylidene-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-6-methyl-4-[2-(methylamino)prop-2-enylidene]pyridazin-3-amine;oxolane is C1CCOC1.C=C(/C=c1/c(NCc2cccc(C(F)(F)F)c2F)nnc(C)/c1=C/C)NC.
What is the InChIKey of (4E,5E)-5-ethylidene-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-6-methyl-4-[2-(methylamino)prop-2-enylidene]pyridazin-3-amine;oxolane?
The InChIKey is CVGIYNDOXJLAEF-XTGAQLTBSA-N. The full InChI is InChI=1S/C19H20F4N4.C4H8O/c1-5-14-12(3)26-27-18(15(14)9-11(2)24-4)25-10-13-7-6-8-16(17(13)20)19(21,22)23;1-2-4-5-3-1/h5-9,24H,2,10H2,1,3-4H3,(H,25,27);1-4H2/b14-5-,15-9+;.
What are the key properties of (4E,5E)-5-ethylidene-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-6-methyl-4-[2-(methylamino)prop-2-enylidene]pyridazin-3-amine;oxolane?
(4E,5E)-5-ethylidene-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-6-methyl-4-[2-(methylamino)prop-2-enylidene]pyridazin-3-amine;oxolane has a molecular weight of 452.50 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5E)-5-ethylidene-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-6-methyl-4-[2-(methylamino)prop-2-enylidene]pyridazin-3-amine;oxolane is sourced from PubChem (CID 166548633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).