acetylene;(Z)-but-2-ene;(E)-4-imidazol-1-yl-2-methyl-N-[6-[3-(pyridin-3-ylmethyl)-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]but-2-enamide

C28H29F3N8O — CID 143483716

IUPACacetylene;(Z)-but-2-ene;(E)-4-imidazol-1-yl-2-methyl-N-[6-[3-(pyridin-3-ylmethyl)-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]but-2-enamide
SMILESC#C.C/C(=C\Cn1ccnc1)C(=O)Nc1ccc(-n2nc(Cc3cccnc3)cc2C(F)(F)F)nn1.C/C=C\C
InChIInChI=1S/C22H19F3N8O.C4H8.C2H2/c1-15(6-9-32-10-8-27-14-32)21(34)28-19-4-5-20(30-29-19)33-18(22(23,24)25)12-17(31-33)11-16-3-2-7-26-13-16;1-3-4-2;1-2/h2-8,10,12-14H,9,11H2,1H3,(H,28,29,34);3-4H,1-2H3;1-2H/b15-6+;4-3-;
InChIKeyFUDXGOVDRQOPFB-HNTFJSQISA-N
MW550.59 g/mol
LogP5.28
Rot. Bonds7

About acetylene;(Z)-but-2-ene;(E)-4-imidazol-1-yl-2-methyl-N-[6-[3-(pyridin-3-ylmethyl)-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]but-2-enamide

acetylene;(Z)-but-2-ene;(E)-4-imidazol-1-yl-2-methyl-N-[6-[3-(pyridin-3-ylmethyl)-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]but-2-enamide (PubChem CID 143483716) has the molecular formula C28H29F3N8O and a molecular weight of 550.59 g/mol. Its IUPAC name is acetylene;(Z)-but-2-ene;(E)-4-imidazol-1-yl-2-methyl-N-[6-[3-(pyridin-3-ylmethyl)-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]but-2-enamide.

Molecular Properties

Compound Nameacetylene;(Z)-but-2-ene;(E)-4-imidazol-1-yl-2-methyl-N-[6-[3-(pyridin-3-ylmethyl)-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]but-2-enamide
PubChem CID143483716
Molecular FormulaC28H29F3N8O
Molecular Weight550.59 g/mol
Exact Mass550.24
IUPAC Nameacetylene;(Z)-but-2-ene;(E)-4-imidazol-1-yl-2-methyl-N-[6-[3-(pyridin-3-ylmethyl)-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]but-2-enamide
SMILESC#C.C/C(=C\Cn1ccnc1)C(=O)Nc1ccc(-n2nc(Cc3cccnc3)cc2C(F)(F)F)nn1.C/C=C\C
InChIInChI=1S/C22H19F3N8O.C4H8.C2H2/c1-15(6-9-32-10-8-27-14-32)21(34)28-19-4-5-20(30-29-19)33-18(22(23,24)25)12-17(31-33)11-16-3-2-7-26-13-16;1-3-4-2;1-2/h2-8,10,12-14H,9,11H2,1H3,(H,28,29,34);3-4H,1-2H3;1-2H/b15-6+;4-3-;
InChIKeyFUDXGOVDRQOPFB-HNTFJSQISA-N
XLogP5.28
TPSA103.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.59
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze acetylene;(Z)-but-2-ene;(E)-4-imidazol-1-yl-2-methyl-N-[6-[3-(pyridin-3-ylmethyl)-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]but-2-enamide with MolForge

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Related Compounds

(2Z)-2-aminooxy-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]penta-2,4-dienamide
CID 89354169
CID 89354167
CID 89354167
ethane;4-[3-[[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]carbamoyl]phenyl]benzoic acid
CID 143484283
1-[(2R)-1-imidazol-1-ylpropan-2-yl]-3-(2-pyridin-3-ylethyl)urea
CID 95131187
3-methyl-3-(methylamino)-1-pyridin-3-ylbutan-2-one
CID 116566436
1-(6-methoxypyridazin-3-yl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 31533759
N-(pyridin-3-ylmethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 45147775
N-(1-imidazol-1-ylpropan-2-yl)-3-pyridin-3-ylpropanamide
CID 55683150
2-methyl-N-[6-(pyridin-3-ylmethylamino)pyridazin-3-yl]propanamide
CID 113042074
(2S)-N-(2-imidazol-1-ylethyl)-2-[2-(trifluoromethyl)phenoxy]propanamide
CID 95278922
3-(imidazol-1-ylmethyl)-N-(1-pyridin-3-ylethyl)aniline
CID 43737857
methyl 2-amino-5-(pyridin-3-ylmethyl)benzoate
CID 19381132

Frequently Asked Questions

What is the IUPAC name of acetylene;(Z)-but-2-ene;(E)-4-imidazol-1-yl-2-methyl-N-[6-[3-(pyridin-3-ylmethyl)-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]but-2-enamide?
The IUPAC name of acetylene;(Z)-but-2-ene;(E)-4-imidazol-1-yl-2-methyl-N-[6-[3-(pyridin-3-ylmethyl)-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]but-2-enamide (CID 143483716) is acetylene;(Z)-but-2-ene;(E)-4-imidazol-1-yl-2-methyl-N-[6-[3-(pyridin-3-ylmethyl)-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]but-2-enamide.
What is the SMILES notation for acetylene;(Z)-but-2-ene;(E)-4-imidazol-1-yl-2-methyl-N-[6-[3-(pyridin-3-ylmethyl)-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]but-2-enamide?
The canonical SMILES for acetylene;(Z)-but-2-ene;(E)-4-imidazol-1-yl-2-methyl-N-[6-[3-(pyridin-3-ylmethyl)-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]but-2-enamide is C#C.C/C(=C\Cn1ccnc1)C(=O)Nc1ccc(-n2nc(Cc3cccnc3)cc2C(F)(F)F)nn1.C/C=C\C.
What is the InChIKey of acetylene;(Z)-but-2-ene;(E)-4-imidazol-1-yl-2-methyl-N-[6-[3-(pyridin-3-ylmethyl)-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]but-2-enamide?
The InChIKey is FUDXGOVDRQOPFB-HNTFJSQISA-N. The full InChI is InChI=1S/C22H19F3N8O.C4H8.C2H2/c1-15(6-9-32-10-8-27-14-32)21(34)28-19-4-5-20(30-29-19)33-18(22(23,24)25)12-17(31-33)11-16-3-2-7-26-13-16;1-3-4-2;1-2/h2-8,10,12-14H,9,11H2,1H3,(H,28,29,34);3-4H,1-2H3;1-2H/b15-6+;4-3-;.
What are the key properties of acetylene;(Z)-but-2-ene;(E)-4-imidazol-1-yl-2-methyl-N-[6-[3-(pyridin-3-ylmethyl)-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]but-2-enamide?
acetylene;(Z)-but-2-ene;(E)-4-imidazol-1-yl-2-methyl-N-[6-[3-(pyridin-3-ylmethyl)-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]but-2-enamide has a molecular weight of 550.59 g/mol, XLogP of 5.28, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;(Z)-but-2-ene;(E)-4-imidazol-1-yl-2-methyl-N-[6-[3-(pyridin-3-ylmethyl)-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]but-2-enamide is sourced from PubChem (CID 143483716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).