N-[6-[2-[3-tert-butyl-5-(5-fluoro-2-oxo-1H-pyridin-3-yl)-2-methoxyphenyl]ethenyl]pyridazin-3-yl]methanesulfonamide

C23H25FN4O4S — CID 67286267

IUPACN-[6-[2-[3-tert-butyl-5-(5-fluoro-2-oxo-1H-pyridin-3-yl)-2-methoxyphenyl]ethenyl]pyridazin-3-yl]methanesulfonamide
SMILESCOc1c(C=Cc2ccc(NS(C)(=O)=O)nn2)cc(-c2cc(F)c[nH]c2=O)cc1C(C)(C)C
InChIInChI=1S/C23H25FN4O4S/c1-23(2,3)19-11-15(18-12-16(24)13-25-22(18)29)10-14(21(19)32-4)6-7-17-8-9-20(27-26-17)28-33(5,30)31/h6-13H,1-5H3,(H,25,29)(H,27,28)
InChIKeyNGYVUPJFTFGIRV-UHFFFAOYSA-N
MW472.54 g/mol
LogP3.82
Rot. Bonds6

About N-[6-[2-[3-tert-butyl-5-(5-fluoro-2-oxo-1H-pyridin-3-yl)-2-methoxyphenyl]ethenyl]pyridazin-3-yl]methanesulfonamide

N-[6-[2-[3-tert-butyl-5-(5-fluoro-2-oxo-1H-pyridin-3-yl)-2-methoxyphenyl]ethenyl]pyridazin-3-yl]methanesulfonamide (PubChem CID 67286267) has the molecular formula C23H25FN4O4S and a molecular weight of 472.54 g/mol. Its IUPAC name is N-[6-[2-[3-tert-butyl-5-(5-fluoro-2-oxo-1H-pyridin-3-yl)-2-methoxyphenyl]ethenyl]pyridazin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[6-[2-[3-tert-butyl-5-(5-fluoro-2-oxo-1H-pyridin-3-yl)-2-methoxyphenyl]ethenyl]pyridazin-3-yl]methanesulfonamide
PubChem CID67286267
Molecular FormulaC23H25FN4O4S
Molecular Weight472.54 g/mol
Exact Mass472.16
IUPAC NameN-[6-[2-[3-tert-butyl-5-(5-fluoro-2-oxo-1H-pyridin-3-yl)-2-methoxyphenyl]ethenyl]pyridazin-3-yl]methanesulfonamide
SMILESCOc1c(C=Cc2ccc(NS(C)(=O)=O)nn2)cc(-c2cc(F)c[nH]c2=O)cc1C(C)(C)C
InChIInChI=1S/C23H25FN4O4S/c1-23(2,3)19-11-15(18-12-16(24)13-25-22(18)29)10-14(21(19)32-4)6-7-17-8-9-20(27-26-17)28-33(5,30)31/h6-13H,1-5H3,(H,25,29)(H,27,28)
InChIKeyNGYVUPJFTFGIRV-UHFFFAOYSA-N
XLogP3.82
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.54
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[6-[2-[3-tert-butyl-5-(5-fluoro-2-oxo-1H-pyridin-3-yl)-2-methoxyphenyl]ethenyl]pyridazin-3-yl]methanesulfonamide?
The IUPAC name of N-[6-[2-[3-tert-butyl-5-(5-fluoro-2-oxo-1H-pyridin-3-yl)-2-methoxyphenyl]ethenyl]pyridazin-3-yl]methanesulfonamide (CID 67286267) is N-[6-[2-[3-tert-butyl-5-(5-fluoro-2-oxo-1H-pyridin-3-yl)-2-methoxyphenyl]ethenyl]pyridazin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[6-[2-[3-tert-butyl-5-(5-fluoro-2-oxo-1H-pyridin-3-yl)-2-methoxyphenyl]ethenyl]pyridazin-3-yl]methanesulfonamide?
The canonical SMILES for N-[6-[2-[3-tert-butyl-5-(5-fluoro-2-oxo-1H-pyridin-3-yl)-2-methoxyphenyl]ethenyl]pyridazin-3-yl]methanesulfonamide is COc1c(C=Cc2ccc(NS(C)(=O)=O)nn2)cc(-c2cc(F)c[nH]c2=O)cc1C(C)(C)C.
What is the InChIKey of N-[6-[2-[3-tert-butyl-5-(5-fluoro-2-oxo-1H-pyridin-3-yl)-2-methoxyphenyl]ethenyl]pyridazin-3-yl]methanesulfonamide?
The InChIKey is NGYVUPJFTFGIRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O4S/c1-23(2,3)19-11-15(18-12-16(24)13-25-22(18)29)10-14(21(19)32-4)6-7-17-8-9-20(27-26-17)28-33(5,30)31/h6-13H,1-5H3,(H,25,29)(H,27,28).
What are the key properties of N-[6-[2-[3-tert-butyl-5-(5-fluoro-2-oxo-1H-pyridin-3-yl)-2-methoxyphenyl]ethenyl]pyridazin-3-yl]methanesulfonamide?
N-[6-[2-[3-tert-butyl-5-(5-fluoro-2-oxo-1H-pyridin-3-yl)-2-methoxyphenyl]ethenyl]pyridazin-3-yl]methanesulfonamide has a molecular weight of 472.54 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[2-[3-tert-butyl-5-(5-fluoro-2-oxo-1H-pyridin-3-yl)-2-methoxyphenyl]ethenyl]pyridazin-3-yl]methanesulfonamide is sourced from PubChem (CID 67286267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).