(4E,5E)-4-[2-(2,6-diazabicyclo[3.2.0]heptan-2-yl)prop-2-enylidene]-5-ethylidene-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-6-methylpyridazin-3-amine;ethane

C25H31F4N5 — CID 166548875

IUPAC(4E,5E)-4-[2-(2,6-diazabicyclo[3.2.0]heptan-2-yl)prop-2-enylidene]-5-ethylidene-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-6-methylpyridazin-3-amine;ethane
SMILESC=C(/C=c1/c(NCc2cccc(C(F)(F)F)c2F)nnc(C)/c1=C/C)N1CCC2NCC21.CC
InChIInChI=1S/C23H25F4N5.C2H6/c1-4-16-14(3)30-31-22(17(16)10-13(2)32-9-8-19-20(32)12-28-19)29-11-15-6-5-7-18(21(15)24)23(25,26)27;1-2/h4-7,10,19-20,28H,2,8-9,11-12H2,1,3H3,(H,29,31);1-2H3/b16-4-,17-10+;
InChIKeyXZTOVQZYCSCVGK-HEEFGTTKSA-N
MW477.55 g/mol
LogP3.72
Rot. Bonds5

About (4E,5E)-4-[2-(2,6-diazabicyclo[3.2.0]heptan-2-yl)prop-2-enylidene]-5-ethylidene-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-6-methylpyridazin-3-amine;ethane

(4E,5E)-4-[2-(2,6-diazabicyclo[3.2.0]heptan-2-yl)prop-2-enylidene]-5-ethylidene-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-6-methylpyridazin-3-amine;ethane (PubChem CID 166548875) has the molecular formula C25H31F4N5 and a molecular weight of 477.55 g/mol. Its IUPAC name is (4E,5E)-4-[2-(2,6-diazabicyclo[3.2.0]heptan-2-yl)prop-2-enylidene]-5-ethylidene-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-6-methylpyridazin-3-amine;ethane.

Molecular Properties

Compound Name(4E,5E)-4-[2-(2,6-diazabicyclo[3.2.0]heptan-2-yl)prop-2-enylidene]-5-ethylidene-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-6-methylpyridazin-3-amine;ethane
PubChem CID166548875
Molecular FormulaC25H31F4N5
Molecular Weight477.55 g/mol
Exact Mass477.25
IUPAC Name(4E,5E)-4-[2-(2,6-diazabicyclo[3.2.0]heptan-2-yl)prop-2-enylidene]-5-ethylidene-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-6-methylpyridazin-3-amine;ethane
SMILESC=C(/C=c1/c(NCc2cccc(C(F)(F)F)c2F)nnc(C)/c1=C/C)N1CCC2NCC21.CC
InChIInChI=1S/C23H25F4N5.C2H6/c1-4-16-14(3)30-31-22(17(16)10-13(2)32-9-8-19-20(32)12-28-19)29-11-15-6-5-7-18(21(15)24)23(25,26)27;1-2/h4-7,10,19-20,28H,2,8-9,11-12H2,1,3H3,(H,29,31);1-2H3/b16-4-,17-10+;
InChIKeyXZTOVQZYCSCVGK-HEEFGTTKSA-N
XLogP3.72
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.55
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (4E,5E)-4-[2-(2,6-diazabicyclo[3.2.0]heptan-2-yl)prop-2-enylidene]-5-ethylidene-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-6-methylpyridazin-3-amine;ethane with MolForge

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Related Compounds

(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
(4E,5E)-5-ethylidene-6-methyl-4-(2-methylprop-2-enylidene)-N-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]pyridazin-3-amine
CID 166548541
(4E,5E)-5-ethylidene-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-6-methyl-4-[(Z)-2-(methylamino)pent-2-enylidene]pyridazin-3-amine;octane
CID 166548455
5-ethyl-5,8-dimethyldecan-3-amine;(4E,5E)-5-ethylidene-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-6-methyl-4-(2-methylprop-2-enylidene)pyridazin-3-amine
CID 166548711
(4E,5E)-5-ethylidene-6-methyl-4-(2-methylprop-2-enylidene)-N-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]pyridazin-3-amine;3-ethyl-1-methyl-3-(2-methylbutyl)azetidine
CID 166548573
3-[[[(4E,5E)-4-[(Z)-2-(2,4-dimethylpiperazin-1-yl)pent-2-enylidene]-5-ethylidene-6-methylpyridazin-3-yl]amino]methyl]-2-methylbenzonitrile
CID 166548718
3-[[[(4E,5E)-5-ethylidene-4-[(Z)-2-(4-formylpiperazin-1-yl)pent-2-enylidene]-6-methylpyridazin-3-yl]amino]methyl]-2-methylbenzonitrile
CID 166548549
4-[[[(4E,5E)-4-[2-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)prop-2-enylidene]-5-ethylidene-6-methylpyridazin-3-yl]amino]methyl]-3-fluorobenzonitrile
CID 166548810
N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]cyclopropanamine
CID 68941723
2-[1-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]propan-2-ol
CID 131925071
4-[[2-fluoro-3-(trifluoromethyl)phenyl]methylamino]-2-methylquinoline-8-carboxamide
CID 122185970
(4E,5E)-N-[[6-amino-3-methyl-2-(trifluoromethyl)-4-pyridinyl]methyl]-5-ethylidene-6-methyl-4-[(Z)-2-morpholin-4-ylpent-2-enylidene]pyridazin-3-amine
CID 166548770

Frequently Asked Questions

What is the IUPAC name of (4E,5E)-4-[2-(2,6-diazabicyclo[3.2.0]heptan-2-yl)prop-2-enylidene]-5-ethylidene-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-6-methylpyridazin-3-amine;ethane?
The IUPAC name of (4E,5E)-4-[2-(2,6-diazabicyclo[3.2.0]heptan-2-yl)prop-2-enylidene]-5-ethylidene-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-6-methylpyridazin-3-amine;ethane (CID 166548875) is (4E,5E)-4-[2-(2,6-diazabicyclo[3.2.0]heptan-2-yl)prop-2-enylidene]-5-ethylidene-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-6-methylpyridazin-3-amine;ethane.
What is the SMILES notation for (4E,5E)-4-[2-(2,6-diazabicyclo[3.2.0]heptan-2-yl)prop-2-enylidene]-5-ethylidene-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-6-methylpyridazin-3-amine;ethane?
The canonical SMILES for (4E,5E)-4-[2-(2,6-diazabicyclo[3.2.0]heptan-2-yl)prop-2-enylidene]-5-ethylidene-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-6-methylpyridazin-3-amine;ethane is C=C(/C=c1/c(NCc2cccc(C(F)(F)F)c2F)nnc(C)/c1=C/C)N1CCC2NCC21.CC.
What is the InChIKey of (4E,5E)-4-[2-(2,6-diazabicyclo[3.2.0]heptan-2-yl)prop-2-enylidene]-5-ethylidene-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-6-methylpyridazin-3-amine;ethane?
The InChIKey is XZTOVQZYCSCVGK-HEEFGTTKSA-N. The full InChI is InChI=1S/C23H25F4N5.C2H6/c1-4-16-14(3)30-31-22(17(16)10-13(2)32-9-8-19-20(32)12-28-19)29-11-15-6-5-7-18(21(15)24)23(25,26)27;1-2/h4-7,10,19-20,28H,2,8-9,11-12H2,1,3H3,(H,29,31);1-2H3/b16-4-,17-10+;.
What are the key properties of (4E,5E)-4-[2-(2,6-diazabicyclo[3.2.0]heptan-2-yl)prop-2-enylidene]-5-ethylidene-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-6-methylpyridazin-3-amine;ethane?
(4E,5E)-4-[2-(2,6-diazabicyclo[3.2.0]heptan-2-yl)prop-2-enylidene]-5-ethylidene-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-6-methylpyridazin-3-amine;ethane has a molecular weight of 477.55 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5E)-4-[2-(2,6-diazabicyclo[3.2.0]heptan-2-yl)prop-2-enylidene]-5-ethylidene-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-6-methylpyridazin-3-amine;ethane is sourced from PubChem (CID 166548875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).