5-fluoro-4-(2-fluoro-4-methylsulfanylanilino)-N-(2-hydroxyethyl)-1-methyl-6-oxopyridazine-3-carboxamide

C15H16F2N4O3S — CID 68816281

IUPAC5-fluoro-4-(2-fluoro-4-methylsulfanylanilino)-N-(2-hydroxyethyl)-1-methyl-6-oxopyridazine-3-carboxamide
SMILESCSc1ccc(Nc2c(C(=O)NCCO)nn(C)c(=O)c2F)c(F)c1
InChIInChI=1S/C15H16F2N4O3S/c1-21-15(24)11(17)12(13(20-21)14(23)18-5-6-22)19-10-4-3-8(25-2)7-9(10)16/h3-4,7,19,22H,5-6H2,1-2H3,(H,18,23)
InChIKeyUYXGFEJMBCJODS-UHFFFAOYSA-N
MW370.38 g/mol
LogP1.25
Rot. Bonds6

About 5-fluoro-4-(2-fluoro-4-methylsulfanylanilino)-N-(2-hydroxyethyl)-1-methyl-6-oxopyridazine-3-carboxamide

5-fluoro-4-(2-fluoro-4-methylsulfanylanilino)-N-(2-hydroxyethyl)-1-methyl-6-oxopyridazine-3-carboxamide (PubChem CID 68816281) has the molecular formula C15H16F2N4O3S and a molecular weight of 370.38 g/mol. Its IUPAC name is 5-fluoro-4-(2-fluoro-4-methylsulfanylanilino)-N-(2-hydroxyethyl)-1-methyl-6-oxopyridazine-3-carboxamide.

Molecular Properties

Compound Name5-fluoro-4-(2-fluoro-4-methylsulfanylanilino)-N-(2-hydroxyethyl)-1-methyl-6-oxopyridazine-3-carboxamide
PubChem CID68816281
Molecular FormulaC15H16F2N4O3S
Molecular Weight370.38 g/mol
Exact Mass370.09
IUPAC Name5-fluoro-4-(2-fluoro-4-methylsulfanylanilino)-N-(2-hydroxyethyl)-1-methyl-6-oxopyridazine-3-carboxamide
SMILESCSc1ccc(Nc2c(C(=O)NCCO)nn(C)c(=O)c2F)c(F)c1
InChIInChI=1S/C15H16F2N4O3S/c1-21-15(24)11(17)12(13(20-21)14(23)18-5-6-22)19-10-4-3-8(25-2)7-9(10)16/h3-4,7,19,22H,5-6H2,1-2H3,(H,18,23)
InChIKeyUYXGFEJMBCJODS-UHFFFAOYSA-N
XLogP1.25
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.38
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-(2-fluoro-4-methylsulfanylanilino)-N-(2-hydroxyethyl)-1-methyl-6-oxopyridazine-3-carboxamide?
The IUPAC name of 5-fluoro-4-(2-fluoro-4-methylsulfanylanilino)-N-(2-hydroxyethyl)-1-methyl-6-oxopyridazine-3-carboxamide (CID 68816281) is 5-fluoro-4-(2-fluoro-4-methylsulfanylanilino)-N-(2-hydroxyethyl)-1-methyl-6-oxopyridazine-3-carboxamide.
What is the SMILES notation for 5-fluoro-4-(2-fluoro-4-methylsulfanylanilino)-N-(2-hydroxyethyl)-1-methyl-6-oxopyridazine-3-carboxamide?
The canonical SMILES for 5-fluoro-4-(2-fluoro-4-methylsulfanylanilino)-N-(2-hydroxyethyl)-1-methyl-6-oxopyridazine-3-carboxamide is CSc1ccc(Nc2c(C(=O)NCCO)nn(C)c(=O)c2F)c(F)c1.
What is the InChIKey of 5-fluoro-4-(2-fluoro-4-methylsulfanylanilino)-N-(2-hydroxyethyl)-1-methyl-6-oxopyridazine-3-carboxamide?
The InChIKey is UYXGFEJMBCJODS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F2N4O3S/c1-21-15(24)11(17)12(13(20-21)14(23)18-5-6-22)19-10-4-3-8(25-2)7-9(10)16/h3-4,7,19,22H,5-6H2,1-2H3,(H,18,23).
What are the key properties of 5-fluoro-4-(2-fluoro-4-methylsulfanylanilino)-N-(2-hydroxyethyl)-1-methyl-6-oxopyridazine-3-carboxamide?
5-fluoro-4-(2-fluoro-4-methylsulfanylanilino)-N-(2-hydroxyethyl)-1-methyl-6-oxopyridazine-3-carboxamide has a molecular weight of 370.38 g/mol, XLogP of 1.25, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-(2-fluoro-4-methylsulfanylanilino)-N-(2-hydroxyethyl)-1-methyl-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 68816281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).