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

C29H31F3N6O4 — CID 71517745

IUPAC6-[7-methoxy-2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-4-yl]-5-methyl-2-[4-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]butyl]-4,5-dihydropyridazin-3-one
SMILESCOc1ccc(C2=NN(CCCCOc3ccc(C4=NNC(=O)CC4C)cc3)C(=O)CC2C)c2cc(C(F)(F)F)nn12
InChIInChI=1S/C29H31F3N6O4/c1-17-14-24(39)33-34-27(17)19-6-8-20(9-7-19)42-13-5-4-12-37-25(40)15-18(2)28(36-37)21-10-11-26(41-3)38-22(21)16-23(35-38)29(30,31)32/h6-11,16-18H,4-5,12-15H2,1-3H3,(H,33,39)
InChIKeyXAAHXEZYFNXBEN-UHFFFAOYSA-N
MW584.60 g/mol
LogP4.65
Rot. Bonds9

About 6-[7-methoxy-2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-4-yl]-5-methyl-2-[4-[4-(4-methyl-6-oxo-4,5-dihydro-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-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]butyl]-4,5-dihydropyridazin-3-one (PubChem CID 71517745) has the molecular formula C29H31F3N6O4 and a molecular weight of 584.60 g/mol. Its IUPAC name is 6-[7-methoxy-2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-4-yl]-5-methyl-2-[4-[4-(4-methyl-6-oxo-4,5-dihydro-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-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]butyl]-4,5-dihydropyridazin-3-one
PubChem CID71517745
Molecular FormulaC29H31F3N6O4
Molecular Weight584.60 g/mol
Exact Mass584.24
IUPAC Name6-[7-methoxy-2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-4-yl]-5-methyl-2-[4-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]butyl]-4,5-dihydropyridazin-3-one
SMILESCOc1ccc(C2=NN(CCCCOc3ccc(C4=NNC(=O)CC4C)cc3)C(=O)CC2C)c2cc(C(F)(F)F)nn12
InChIInChI=1S/C29H31F3N6O4/c1-17-14-24(39)33-34-27(17)19-6-8-20(9-7-19)42-13-5-4-12-37-25(40)15-18(2)28(36-37)21-10-11-26(41-3)38-22(21)16-23(35-38)29(30,31)32/h6-11,16-18H,4-5,12-15H2,1-3H3,(H,33,39)
InChIKeyXAAHXEZYFNXBEN-UHFFFAOYSA-N
XLogP4.65
TPSA109.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.60
LogP ≤ 54.65
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-(4-methyl-6-oxo-4,5-dihydro-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-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]butyl]-4,5-dihydropyridazin-3-one (CID 71517745) is 6-[7-methoxy-2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-4-yl]-5-methyl-2-[4-[4-(4-methyl-6-oxo-4,5-dihydro-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-(4-methyl-6-oxo-4,5-dihydro-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-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]butyl]-4,5-dihydropyridazin-3-one is COc1ccc(C2=NN(CCCCOc3ccc(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-[4-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]butyl]-4,5-dihydropyridazin-3-one?
The InChIKey is XAAHXEZYFNXBEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N6O4/c1-17-14-24(39)33-34-27(17)19-6-8-20(9-7-19)42-13-5-4-12-37-25(40)15-18(2)28(36-37)21-10-11-26(41-3)38-22(21)16-23(35-38)29(30,31)32/h6-11,16-18H,4-5,12-15H2,1-3H3,(H,33,39).
What are the key properties of 6-[7-methoxy-2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-4-yl]-5-methyl-2-[4-[4-(4-methyl-6-oxo-4,5-dihydro-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-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]butyl]-4,5-dihydropyridazin-3-one has a molecular weight of 584.60 g/mol, XLogP of 4.65, 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-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]butyl]-4,5-dihydropyridazin-3-one is sourced from PubChem (CID 71517745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).