2-[2-[4-(ethylaminomethyl)-2-methylphenyl]-2-oxoethyl]-5-[(5-fluoro-2-pyridinyl)methoxy]pyridazin-3-one

C22H23FN4O3 — CID 91759573

IUPAC2-[2-[4-(ethylaminomethyl)-2-methylphenyl]-2-oxoethyl]-5-[(5-fluoro-2-pyridinyl)methoxy]pyridazin-3-one
SMILESCCNCc1ccc(C(=O)Cn2ncc(OCc3ccc(F)cn3)cc2=O)c(C)c1
InChIInChI=1S/C22H23FN4O3/c1-3-24-10-16-4-7-20(15(2)8-16)21(28)13-27-22(29)9-19(12-26-27)30-14-18-6-5-17(23)11-25-18/h4-9,11-12,24H,3,10,13-14H2,1-2H3
InChIKeyXDDYFIJQDJUFHC-UHFFFAOYSA-N
MW410.45 g/mol
LogP2.66
Rot. Bonds9

About 2-[2-[4-(ethylaminomethyl)-2-methylphenyl]-2-oxoethyl]-5-[(5-fluoro-2-pyridinyl)methoxy]pyridazin-3-one

2-[2-[4-(ethylaminomethyl)-2-methylphenyl]-2-oxoethyl]-5-[(5-fluoro-2-pyridinyl)methoxy]pyridazin-3-one (PubChem CID 91759573) has the molecular formula C22H23FN4O3 and a molecular weight of 410.45 g/mol. Its IUPAC name is 2-[2-[4-(ethylaminomethyl)-2-methylphenyl]-2-oxoethyl]-5-[(5-fluoro-2-pyridinyl)methoxy]pyridazin-3-one.

Molecular Properties

Compound Name2-[2-[4-(ethylaminomethyl)-2-methylphenyl]-2-oxoethyl]-5-[(5-fluoro-2-pyridinyl)methoxy]pyridazin-3-one
PubChem CID91759573
Molecular FormulaC22H23FN4O3
Molecular Weight410.45 g/mol
Exact Mass410.18
IUPAC Name2-[2-[4-(ethylaminomethyl)-2-methylphenyl]-2-oxoethyl]-5-[(5-fluoro-2-pyridinyl)methoxy]pyridazin-3-one
SMILESCCNCc1ccc(C(=O)Cn2ncc(OCc3ccc(F)cn3)cc2=O)c(C)c1
InChIInChI=1S/C22H23FN4O3/c1-3-24-10-16-4-7-20(15(2)8-16)21(28)13-27-22(29)9-19(12-26-27)30-14-18-6-5-17(23)11-25-18/h4-9,11-12,24H,3,10,13-14H2,1-2H3
InChIKeyXDDYFIJQDJUFHC-UHFFFAOYSA-N
XLogP2.66
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(ethylaminomethyl)-2-methylphenyl]-2-oxoethyl]-5-[(5-fluoro-2-pyridinyl)methoxy]pyridazin-3-one?
The IUPAC name of 2-[2-[4-(ethylaminomethyl)-2-methylphenyl]-2-oxoethyl]-5-[(5-fluoro-2-pyridinyl)methoxy]pyridazin-3-one (CID 91759573) is 2-[2-[4-(ethylaminomethyl)-2-methylphenyl]-2-oxoethyl]-5-[(5-fluoro-2-pyridinyl)methoxy]pyridazin-3-one.
What is the SMILES notation for 2-[2-[4-(ethylaminomethyl)-2-methylphenyl]-2-oxoethyl]-5-[(5-fluoro-2-pyridinyl)methoxy]pyridazin-3-one?
The canonical SMILES for 2-[2-[4-(ethylaminomethyl)-2-methylphenyl]-2-oxoethyl]-5-[(5-fluoro-2-pyridinyl)methoxy]pyridazin-3-one is CCNCc1ccc(C(=O)Cn2ncc(OCc3ccc(F)cn3)cc2=O)c(C)c1.
What is the InChIKey of 2-[2-[4-(ethylaminomethyl)-2-methylphenyl]-2-oxoethyl]-5-[(5-fluoro-2-pyridinyl)methoxy]pyridazin-3-one?
The InChIKey is XDDYFIJQDJUFHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O3/c1-3-24-10-16-4-7-20(15(2)8-16)21(28)13-27-22(29)9-19(12-26-27)30-14-18-6-5-17(23)11-25-18/h4-9,11-12,24H,3,10,13-14H2,1-2H3.
What are the key properties of 2-[2-[4-(ethylaminomethyl)-2-methylphenyl]-2-oxoethyl]-5-[(5-fluoro-2-pyridinyl)methoxy]pyridazin-3-one?
2-[2-[4-(ethylaminomethyl)-2-methylphenyl]-2-oxoethyl]-5-[(5-fluoro-2-pyridinyl)methoxy]pyridazin-3-one has a molecular weight of 410.45 g/mol, XLogP of 2.66, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(ethylaminomethyl)-2-methylphenyl]-2-oxoethyl]-5-[(5-fluoro-2-pyridinyl)methoxy]pyridazin-3-one is sourced from PubChem (CID 91759573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).