(E)-N-[2-(7,8-dihydro-5H-pyrido[4,3-c]pyridazin-6-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

C19H17F3N4O2 — CID 176734315

IUPAC(E)-N-[2-(7,8-dihydro-5H-pyrido[4,3-c]pyridazin-6-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(C(F)(F)F)cc1)NCC(=O)N1CCc2nnccc2C1
InChIInChI=1S/C19H17F3N4O2/c20-19(21,22)15-4-1-13(2-5-15)3-6-17(27)23-11-18(28)26-10-8-16-14(12-26)7-9-24-25-16/h1-7,9H,8,10-12H2,(H,23,27)/b6-3+
InChIKeyOLAJYVFZAJWSGX-ZZXKWVIFSA-N
MW390.37 g/mol
LogP2.21
Rot. Bonds4

About (E)-N-[2-(7,8-dihydro-5H-pyrido[4,3-c]pyridazin-6-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

(E)-N-[2-(7,8-dihydro-5H-pyrido[4,3-c]pyridazin-6-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 176734315) has the molecular formula C19H17F3N4O2 and a molecular weight of 390.37 g/mol. Its IUPAC name is (E)-N-[2-(7,8-dihydro-5H-pyrido[4,3-c]pyridazin-6-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(7,8-dihydro-5H-pyrido[4,3-c]pyridazin-6-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID176734315
Molecular FormulaC19H17F3N4O2
Molecular Weight390.37 g/mol
Exact Mass390.13
IUPAC Name(E)-N-[2-(7,8-dihydro-5H-pyrido[4,3-c]pyridazin-6-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(C(F)(F)F)cc1)NCC(=O)N1CCc2nnccc2C1
InChIInChI=1S/C19H17F3N4O2/c20-19(21,22)15-4-1-13(2-5-15)3-6-17(27)23-11-18(28)26-10-8-16-14(12-26)7-9-24-25-16/h1-7,9H,8,10-12H2,(H,23,27)/b6-3+
InChIKeyOLAJYVFZAJWSGX-ZZXKWVIFSA-N
XLogP2.21
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.37
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[2-oxo-2-(1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 176734259
(E)-N-[2-[2-methoxyethyl(pyridazin-3-ylmethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 176734276
(E)-N-[2-oxo-2-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 176734293
(E)-N-[2-(1-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 176734294
(E)-N-[2-(2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 176734299
(E)-N-[2-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 176734309
(E)-N-[2-(4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 176734311
(E)-N-[2-[(6S)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 176734343
(3R)-3-amino-1-(8-methyl-6,8-dihydro-5H-pyrido[3,4-c]pyridazin-7-yl)-4-(2,4,5-trifluorophenyl)butan-1-one
CID 10451397
3-(2,4-Difluoroanilino)-8-[2-fluoro-4-(trifluoromethyl)phenyl]-1-methylpyrido[2,3-d]pyridazin-2-one
CID 46185677
3-amino-1-(8-methyl-6,8-dihydro-5H-pyrido[3,4-c]pyridazin-7-yl)-4-(2,4,5-trifluorophenyl)butan-1-one
CID 85146742
(3R)-3-amino-1-(8-methyl-6,8-dihydro-5H-pyrido[3,4-c]pyridazin-7-yl)-4-(2,4,5-trifluorophenyl)butan-1-one;2,2,2-trifluoroacetaldehyde
CID 161300540

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(7,8-dihydro-5H-pyrido[4,3-c]pyridazin-6-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[2-(7,8-dihydro-5H-pyrido[4,3-c]pyridazin-6-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (CID 176734315) is (E)-N-[2-(7,8-dihydro-5H-pyrido[4,3-c]pyridazin-6-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(7,8-dihydro-5H-pyrido[4,3-c]pyridazin-6-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[2-(7,8-dihydro-5H-pyrido[4,3-c]pyridazin-6-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is O=C(/C=C/c1ccc(C(F)(F)F)cc1)NCC(=O)N1CCc2nnccc2C1.
What is the InChIKey of (E)-N-[2-(7,8-dihydro-5H-pyrido[4,3-c]pyridazin-6-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is OLAJYVFZAJWSGX-ZZXKWVIFSA-N. The full InChI is InChI=1S/C19H17F3N4O2/c20-19(21,22)15-4-1-13(2-5-15)3-6-17(27)23-11-18(28)26-10-8-16-14(12-26)7-9-24-25-16/h1-7,9H,8,10-12H2,(H,23,27)/b6-3+.
What are the key properties of (E)-N-[2-(7,8-dihydro-5H-pyrido[4,3-c]pyridazin-6-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-N-[2-(7,8-dihydro-5H-pyrido[4,3-c]pyridazin-6-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 390.37 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(7,8-dihydro-5H-pyrido[4,3-c]pyridazin-6-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 176734315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).