3-[3-[(E)-2-(6-aminopyridazin-3-yl)ethenyl]-5-tert-butyl-4-methoxyphenyl]-5-fluoro-1H-pyridin-2-one

C22H23FN4O2 — CID 67070382

IUPAC3-[3-[(E)-2-(6-aminopyridazin-3-yl)ethenyl]-5-tert-butyl-4-methoxyphenyl]-5-fluoro-1H-pyridin-2-one
SMILESCOc1c(/C=C/c2ccc(N)nn2)cc(-c2cc(F)c[nH]c2=O)cc1C(C)(C)C
InChIInChI=1S/C22H23FN4O2/c1-22(2,3)18-10-14(17-11-15(23)12-25-21(17)28)9-13(20(18)29-4)5-6-16-7-8-19(24)27-26-16/h5-12H,1-4H3,(H2,24,27)(H,25,28)/b6-5+
InChIKeyAXSUMTHPKQKKPT-AATRIKPKSA-N
MW394.45 g/mol
LogP4.03
Rot. Bonds4

About 3-[3-[(E)-2-(6-aminopyridazin-3-yl)ethenyl]-5-tert-butyl-4-methoxyphenyl]-5-fluoro-1H-pyridin-2-one

3-[3-[(E)-2-(6-aminopyridazin-3-yl)ethenyl]-5-tert-butyl-4-methoxyphenyl]-5-fluoro-1H-pyridin-2-one (PubChem CID 67070382) has the molecular formula C22H23FN4O2 and a molecular weight of 394.45 g/mol. Its IUPAC name is 3-[3-[(E)-2-(6-aminopyridazin-3-yl)ethenyl]-5-tert-butyl-4-methoxyphenyl]-5-fluoro-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[3-[(E)-2-(6-aminopyridazin-3-yl)ethenyl]-5-tert-butyl-4-methoxyphenyl]-5-fluoro-1H-pyridin-2-one
PubChem CID67070382
Molecular FormulaC22H23FN4O2
Molecular Weight394.45 g/mol
Exact Mass394.18
IUPAC Name3-[3-[(E)-2-(6-aminopyridazin-3-yl)ethenyl]-5-tert-butyl-4-methoxyphenyl]-5-fluoro-1H-pyridin-2-one
SMILESCOc1c(/C=C/c2ccc(N)nn2)cc(-c2cc(F)c[nH]c2=O)cc1C(C)(C)C
InChIInChI=1S/C22H23FN4O2/c1-22(2,3)18-10-14(17-11-15(23)12-25-21(17)28)9-13(20(18)29-4)5-6-16-7-8-19(24)27-26-16/h5-12H,1-4H3,(H2,24,27)(H,25,28)/b6-5+
InChIKeyAXSUMTHPKQKKPT-AATRIKPKSA-N
XLogP4.03
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(E)-2-(6-aminopyridazin-3-yl)ethenyl]-5-tert-butyl-4-methoxyphenyl]-5-fluoro-1H-pyridin-2-one?
The IUPAC name of 3-[3-[(E)-2-(6-aminopyridazin-3-yl)ethenyl]-5-tert-butyl-4-methoxyphenyl]-5-fluoro-1H-pyridin-2-one (CID 67070382) is 3-[3-[(E)-2-(6-aminopyridazin-3-yl)ethenyl]-5-tert-butyl-4-methoxyphenyl]-5-fluoro-1H-pyridin-2-one.
What is the SMILES notation for 3-[3-[(E)-2-(6-aminopyridazin-3-yl)ethenyl]-5-tert-butyl-4-methoxyphenyl]-5-fluoro-1H-pyridin-2-one?
The canonical SMILES for 3-[3-[(E)-2-(6-aminopyridazin-3-yl)ethenyl]-5-tert-butyl-4-methoxyphenyl]-5-fluoro-1H-pyridin-2-one is COc1c(/C=C/c2ccc(N)nn2)cc(-c2cc(F)c[nH]c2=O)cc1C(C)(C)C.
What is the InChIKey of 3-[3-[(E)-2-(6-aminopyridazin-3-yl)ethenyl]-5-tert-butyl-4-methoxyphenyl]-5-fluoro-1H-pyridin-2-one?
The InChIKey is AXSUMTHPKQKKPT-AATRIKPKSA-N. The full InChI is InChI=1S/C22H23FN4O2/c1-22(2,3)18-10-14(17-11-15(23)12-25-21(17)28)9-13(20(18)29-4)5-6-16-7-8-19(24)27-26-16/h5-12H,1-4H3,(H2,24,27)(H,25,28)/b6-5+.
What are the key properties of 3-[3-[(E)-2-(6-aminopyridazin-3-yl)ethenyl]-5-tert-butyl-4-methoxyphenyl]-5-fluoro-1H-pyridin-2-one?
3-[3-[(E)-2-(6-aminopyridazin-3-yl)ethenyl]-5-tert-butyl-4-methoxyphenyl]-5-fluoro-1H-pyridin-2-one has a molecular weight of 394.45 g/mol, XLogP of 4.03, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(E)-2-(6-aminopyridazin-3-yl)ethenyl]-5-tert-butyl-4-methoxyphenyl]-5-fluoro-1H-pyridin-2-one is sourced from PubChem (CID 67070382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).