1-[3-[[5-methyl-3-[6-(trifluoromethyl)-3-pyridinyl]triazol-4-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-c]pyridazin-7-yl]ethanone

C19H18F3N7O2 — CID 166070777

IUPAC1-[3-[[5-methyl-3-[6-(trifluoromethyl)-3-pyridinyl]triazol-4-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-c]pyridazin-7-yl]ethanone
SMILESCC(=O)N1CCc2cc(OCc3c(C)nnn3-c3ccc(C(F)(F)F)nc3)nnc2C1
InChIInChI=1S/C19H18F3N7O2/c1-11-16(29(27-24-11)14-3-4-17(23-8-14)19(20,21)22)10-31-18-7-13-5-6-28(12(2)30)9-15(13)25-26-18/h3-4,7-8H,5-6,9-10H2,1-2H3
InChIKeyKHBDJCFHJOLMLW-UHFFFAOYSA-N
MW433.39 g/mol
LogP2.26
Rot. Bonds4

About 1-[3-[[5-methyl-3-[6-(trifluoromethyl)-3-pyridinyl]triazol-4-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-c]pyridazin-7-yl]ethanone

1-[3-[[5-methyl-3-[6-(trifluoromethyl)-3-pyridinyl]triazol-4-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-c]pyridazin-7-yl]ethanone (PubChem CID 166070777) has the molecular formula C19H18F3N7O2 and a molecular weight of 433.39 g/mol. Its IUPAC name is 1-[3-[[5-methyl-3-[6-(trifluoromethyl)-3-pyridinyl]triazol-4-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-c]pyridazin-7-yl]ethanone.

Molecular Properties

Compound Name1-[3-[[5-methyl-3-[6-(trifluoromethyl)-3-pyridinyl]triazol-4-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-c]pyridazin-7-yl]ethanone
PubChem CID166070777
Molecular FormulaC19H18F3N7O2
Molecular Weight433.39 g/mol
Exact Mass433.15
IUPAC Name1-[3-[[5-methyl-3-[6-(trifluoromethyl)-3-pyridinyl]triazol-4-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-c]pyridazin-7-yl]ethanone
SMILESCC(=O)N1CCc2cc(OCc3c(C)nnn3-c3ccc(C(F)(F)F)nc3)nnc2C1
InChIInChI=1S/C19H18F3N7O2/c1-11-16(29(27-24-11)14-3-4-17(23-8-14)19(20,21)22)10-31-18-7-13-5-6-28(12(2)30)9-15(13)25-26-18/h3-4,7-8H,5-6,9-10H2,1-2H3
InChIKeyKHBDJCFHJOLMLW-UHFFFAOYSA-N
XLogP2.26
TPSA98.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.39
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[3-[[5-methyl-3-[6-(trifluoromethyl)-3-pyridinyl]triazol-4-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-c]pyridazin-7-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[5-methyl-3-[6-(trifluoromethyl)-3-pyridinyl]triazol-4-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-c]pyridazin-7-yl]ethanone?
The IUPAC name of 1-[3-[[5-methyl-3-[6-(trifluoromethyl)-3-pyridinyl]triazol-4-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-c]pyridazin-7-yl]ethanone (CID 166070777) is 1-[3-[[5-methyl-3-[6-(trifluoromethyl)-3-pyridinyl]triazol-4-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-c]pyridazin-7-yl]ethanone.
What is the SMILES notation for 1-[3-[[5-methyl-3-[6-(trifluoromethyl)-3-pyridinyl]triazol-4-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-c]pyridazin-7-yl]ethanone?
The canonical SMILES for 1-[3-[[5-methyl-3-[6-(trifluoromethyl)-3-pyridinyl]triazol-4-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-c]pyridazin-7-yl]ethanone is CC(=O)N1CCc2cc(OCc3c(C)nnn3-c3ccc(C(F)(F)F)nc3)nnc2C1.
What is the InChIKey of 1-[3-[[5-methyl-3-[6-(trifluoromethyl)-3-pyridinyl]triazol-4-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-c]pyridazin-7-yl]ethanone?
The InChIKey is KHBDJCFHJOLMLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N7O2/c1-11-16(29(27-24-11)14-3-4-17(23-8-14)19(20,21)22)10-31-18-7-13-5-6-28(12(2)30)9-15(13)25-26-18/h3-4,7-8H,5-6,9-10H2,1-2H3.
What are the key properties of 1-[3-[[5-methyl-3-[6-(trifluoromethyl)-3-pyridinyl]triazol-4-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-c]pyridazin-7-yl]ethanone?
1-[3-[[5-methyl-3-[6-(trifluoromethyl)-3-pyridinyl]triazol-4-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-c]pyridazin-7-yl]ethanone has a molecular weight of 433.39 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[5-methyl-3-[6-(trifluoromethyl)-3-pyridinyl]triazol-4-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-c]pyridazin-7-yl]ethanone is sourced from PubChem (CID 166070777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).