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

C28H29F3N6O4 — CID 24804333

IUPAC6-[7-methoxy-2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-4-yl]-5-methyl-2-[3-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]propyl]-4,5-dihydropyridazin-3-one
SMILESCOc1ccc(C2=NN(CCCOc3ccc(C4=NNC(=O)CC4C)cc3)C(=O)CC2C)c2cc(C(F)(F)F)nn12
InChIInChI=1S/C28H29F3N6O4/c1-16-13-23(38)32-33-26(16)18-5-7-19(8-6-18)41-12-4-11-36-24(39)14-17(2)27(35-36)20-9-10-25(40-3)37-21(20)15-22(34-37)28(29,30)31/h5-10,15-17H,4,11-14H2,1-3H3,(H,32,38)
InChIKeyFRUKEOVPKADWQK-UHFFFAOYSA-N
MW570.57 g/mol
LogP4.26
Rot. Bonds8

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

6-[7-methoxy-2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-4-yl]-5-methyl-2-[3-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]propyl]-4,5-dihydropyridazin-3-one (PubChem CID 24804333) has the molecular formula C28H29F3N6O4 and a molecular weight of 570.57 g/mol. Its IUPAC name is 6-[7-methoxy-2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-4-yl]-5-methyl-2-[3-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]propyl]-4,5-dihydropyridazin-3-one.

Molecular Properties

Compound Name6-[7-methoxy-2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-4-yl]-5-methyl-2-[3-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]propyl]-4,5-dihydropyridazin-3-one
PubChem CID24804333
Molecular FormulaC28H29F3N6O4
Molecular Weight570.57 g/mol
Exact Mass570.22
IUPAC Name6-[7-methoxy-2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-4-yl]-5-methyl-2-[3-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]propyl]-4,5-dihydropyridazin-3-one
SMILESCOc1ccc(C2=NN(CCCOc3ccc(C4=NNC(=O)CC4C)cc3)C(=O)CC2C)c2cc(C(F)(F)F)nn12
InChIInChI=1S/C28H29F3N6O4/c1-16-13-23(38)32-33-26(16)18-5-7-19(8-6-18)41-12-4-11-36-24(39)14-17(2)27(35-36)20-9-10-25(40-3)37-21(20)15-22(34-37)28(29,30)31/h5-10,15-17H,4,11-14H2,1-3H3,(H,32,38)
InChIKeyFRUKEOVPKADWQK-UHFFFAOYSA-N
XLogP4.26
TPSA109.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.57
LogP ≤ 54.26
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-[3-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]propyl]-4,5-dihydropyridazin-3-one?
The IUPAC name of 6-[7-methoxy-2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-4-yl]-5-methyl-2-[3-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]propyl]-4,5-dihydropyridazin-3-one (CID 24804333) is 6-[7-methoxy-2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-4-yl]-5-methyl-2-[3-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]propyl]-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-[3-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]propyl]-4,5-dihydropyridazin-3-one?
The canonical SMILES for 6-[7-methoxy-2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-4-yl]-5-methyl-2-[3-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]propyl]-4,5-dihydropyridazin-3-one is COc1ccc(C2=NN(CCCOc3ccc(C4=NNC(=O)CC4C)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-[3-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]propyl]-4,5-dihydropyridazin-3-one?
The InChIKey is FRUKEOVPKADWQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N6O4/c1-16-13-23(38)32-33-26(16)18-5-7-19(8-6-18)41-12-4-11-36-24(39)14-17(2)27(35-36)20-9-10-25(40-3)37-21(20)15-22(34-37)28(29,30)31/h5-10,15-17H,4,11-14H2,1-3H3,(H,32,38).
What are the key properties of 6-[7-methoxy-2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-4-yl]-5-methyl-2-[3-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]propyl]-4,5-dihydropyridazin-3-one?
6-[7-methoxy-2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-4-yl]-5-methyl-2-[3-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]propyl]-4,5-dihydropyridazin-3-one has a molecular weight of 570.57 g/mol, XLogP of 4.26, 8 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-[3-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]propyl]-4,5-dihydropyridazin-3-one is sourced from PubChem (CID 24804333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).