6-[7-methoxy-2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-4-yl]-5-methyl-2-[4-[4-(6-oxo-1H-pyridazin-3-yl)phenoxy]butyl]-4,5-dihydropyridazin-3-one

C28H27F3N6O4 — CID 71517910

IUPAC6-[7-methoxy-2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-4-yl]-5-methyl-2-[4-[4-(6-oxo-1H-pyridazin-3-yl)phenoxy]butyl]-4,5-dihydropyridazin-3-one
SMILESCOc1ccc(C2=NN(CCCCOc3ccc(-c4ccc(=O)[nH]n4)cc3)C(=O)CC2C)c2cc(C(F)(F)F)nn12
InChIInChI=1S/C28H27F3N6O4/c1-17-15-25(39)36(13-3-4-14-41-19-7-5-18(6-8-19)21-10-11-24(38)33-32-21)35-27(17)20-9-12-26(40-2)37-22(20)16-23(34-37)28(29,30)31/h5-12,16-17H,3-4,13-15H2,1-2H3,(H,33,38)
InChIKeyFNKBTQMEFDLZAY-UHFFFAOYSA-N
MW568.56 g/mol
LogP4.54
Rot. Bonds9

About 6-[7-methoxy-2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-4-yl]-5-methyl-2-[4-[4-(6-oxo-1H-pyridazin-3-yl)phenoxy]butyl]-4,5-dihydropyridazin-3-one

6-[7-methoxy-2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-4-yl]-5-methyl-2-[4-[4-(6-oxo-1H-pyridazin-3-yl)phenoxy]butyl]-4,5-dihydropyridazin-3-one (PubChem CID 71517910) has the molecular formula C28H27F3N6O4 and a molecular weight of 568.56 g/mol. Its IUPAC name is 6-[7-methoxy-2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-4-yl]-5-methyl-2-[4-[4-(6-oxo-1H-pyridazin-3-yl)phenoxy]butyl]-4,5-dihydropyridazin-3-one.

Molecular Properties

Compound Name6-[7-methoxy-2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-4-yl]-5-methyl-2-[4-[4-(6-oxo-1H-pyridazin-3-yl)phenoxy]butyl]-4,5-dihydropyridazin-3-one
PubChem CID71517910
Molecular FormulaC28H27F3N6O4
Molecular Weight568.56 g/mol
Exact Mass568.20
IUPAC Name6-[7-methoxy-2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-4-yl]-5-methyl-2-[4-[4-(6-oxo-1H-pyridazin-3-yl)phenoxy]butyl]-4,5-dihydropyridazin-3-one
SMILESCOc1ccc(C2=NN(CCCCOc3ccc(-c4ccc(=O)[nH]n4)cc3)C(=O)CC2C)c2cc(C(F)(F)F)nn12
InChIInChI=1S/C28H27F3N6O4/c1-17-15-25(39)36(13-3-4-14-41-19-7-5-18(6-8-19)21-10-11-24(38)33-32-21)35-27(17)20-9-12-26(40-2)37-22(20)16-23(34-37)28(29,30)31/h5-12,16-17H,3-4,13-15H2,1-2H3,(H,33,38)
InChIKeyFNKBTQMEFDLZAY-UHFFFAOYSA-N
XLogP4.54
TPSA114.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.56
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[7-methoxy-2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-4-yl]-5-methyl-2-[4-[4-(6-oxo-1H-pyridazin-3-yl)phenoxy]butyl]-4,5-dihydropyridazin-3-one?
The IUPAC name of 6-[7-methoxy-2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-4-yl]-5-methyl-2-[4-[4-(6-oxo-1H-pyridazin-3-yl)phenoxy]butyl]-4,5-dihydropyridazin-3-one (CID 71517910) is 6-[7-methoxy-2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-4-yl]-5-methyl-2-[4-[4-(6-oxo-1H-pyridazin-3-yl)phenoxy]butyl]-4,5-dihydropyridazin-3-one.
What is the SMILES notation for 6-[7-methoxy-2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-4-yl]-5-methyl-2-[4-[4-(6-oxo-1H-pyridazin-3-yl)phenoxy]butyl]-4,5-dihydropyridazin-3-one?
The canonical SMILES for 6-[7-methoxy-2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-4-yl]-5-methyl-2-[4-[4-(6-oxo-1H-pyridazin-3-yl)phenoxy]butyl]-4,5-dihydropyridazin-3-one is COc1ccc(C2=NN(CCCCOc3ccc(-c4ccc(=O)[nH]n4)cc3)C(=O)CC2C)c2cc(C(F)(F)F)nn12.
What is the InChIKey of 6-[7-methoxy-2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-4-yl]-5-methyl-2-[4-[4-(6-oxo-1H-pyridazin-3-yl)phenoxy]butyl]-4,5-dihydropyridazin-3-one?
The InChIKey is FNKBTQMEFDLZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N6O4/c1-17-15-25(39)36(13-3-4-14-41-19-7-5-18(6-8-19)21-10-11-24(38)33-32-21)35-27(17)20-9-12-26(40-2)37-22(20)16-23(34-37)28(29,30)31/h5-12,16-17H,3-4,13-15H2,1-2H3,(H,33,38).
What are the key properties of 6-[7-methoxy-2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-4-yl]-5-methyl-2-[4-[4-(6-oxo-1H-pyridazin-3-yl)phenoxy]butyl]-4,5-dihydropyridazin-3-one?
6-[7-methoxy-2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-4-yl]-5-methyl-2-[4-[4-(6-oxo-1H-pyridazin-3-yl)phenoxy]butyl]-4,5-dihydropyridazin-3-one has a molecular weight of 568.56 g/mol, XLogP of 4.54, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[7-methoxy-2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-4-yl]-5-methyl-2-[4-[4-(6-oxo-1H-pyridazin-3-yl)phenoxy]butyl]-4,5-dihydropyridazin-3-one is sourced from PubChem (CID 71517910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).