5-fluoro-2-(2-fluoro-4-methylsulfanylanilino)-N-[(2S)-2-hydroxypropoxy]-N-methyl-6-oxo-1H-pyridine-3-carboxamide

C17H19F2N3O4S — CID 89155197

IUPAC5-fluoro-2-(2-fluoro-4-methylsulfanylanilino)-N-[(2S)-2-hydroxypropoxy]-N-methyl-6-oxo-1H-pyridine-3-carboxamide
SMILESCSc1ccc(Nc2[nH]c(=O)c(F)cc2C(=O)N(C)OC[C@H](C)O)c(F)c1
InChIInChI=1S/C17H19F2N3O4S/c1-9(23)8-26-22(2)17(25)11-7-13(19)16(24)21-15(11)20-14-5-4-10(27-3)6-12(14)18/h4-7,9,23H,8H2,1-3H3,(H2,20,21,24)/t9-/m0/s1
InChIKeyYRVVNUJALUKENI-VIFPVBQESA-N
MW399.42 g/mol
LogP2.50
Rot. Bonds7

About 5-fluoro-2-(2-fluoro-4-methylsulfanylanilino)-N-[(2S)-2-hydroxypropoxy]-N-methyl-6-oxo-1H-pyridine-3-carboxamide

5-fluoro-2-(2-fluoro-4-methylsulfanylanilino)-N-[(2S)-2-hydroxypropoxy]-N-methyl-6-oxo-1H-pyridine-3-carboxamide (PubChem CID 89155197) has the molecular formula C17H19F2N3O4S and a molecular weight of 399.42 g/mol. Its IUPAC name is 5-fluoro-2-(2-fluoro-4-methylsulfanylanilino)-N-[(2S)-2-hydroxypropoxy]-N-methyl-6-oxo-1H-pyridine-3-carboxamide.

Molecular Properties

Compound Name5-fluoro-2-(2-fluoro-4-methylsulfanylanilino)-N-[(2S)-2-hydroxypropoxy]-N-methyl-6-oxo-1H-pyridine-3-carboxamide
PubChem CID89155197
Molecular FormulaC17H19F2N3O4S
Molecular Weight399.42 g/mol
Exact Mass399.11
IUPAC Name5-fluoro-2-(2-fluoro-4-methylsulfanylanilino)-N-[(2S)-2-hydroxypropoxy]-N-methyl-6-oxo-1H-pyridine-3-carboxamide
SMILESCSc1ccc(Nc2[nH]c(=O)c(F)cc2C(=O)N(C)OC[C@H](C)O)c(F)c1
InChIInChI=1S/C17H19F2N3O4S/c1-9(23)8-26-22(2)17(25)11-7-13(19)16(24)21-15(11)20-14-5-4-10(27-3)6-12(14)18/h4-7,9,23H,8H2,1-3H3,(H2,20,21,24)/t9-/m0/s1
InChIKeyYRVVNUJALUKENI-VIFPVBQESA-N
XLogP2.50
TPSA94.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.42
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(2-fluoro-4-methylsulfanylanilino)-N-[(2S)-2-hydroxypropoxy]-N-methyl-6-oxo-1H-pyridine-3-carboxamide?
The IUPAC name of 5-fluoro-2-(2-fluoro-4-methylsulfanylanilino)-N-[(2S)-2-hydroxypropoxy]-N-methyl-6-oxo-1H-pyridine-3-carboxamide (CID 89155197) is 5-fluoro-2-(2-fluoro-4-methylsulfanylanilino)-N-[(2S)-2-hydroxypropoxy]-N-methyl-6-oxo-1H-pyridine-3-carboxamide.
What is the SMILES notation for 5-fluoro-2-(2-fluoro-4-methylsulfanylanilino)-N-[(2S)-2-hydroxypropoxy]-N-methyl-6-oxo-1H-pyridine-3-carboxamide?
The canonical SMILES for 5-fluoro-2-(2-fluoro-4-methylsulfanylanilino)-N-[(2S)-2-hydroxypropoxy]-N-methyl-6-oxo-1H-pyridine-3-carboxamide is CSc1ccc(Nc2[nH]c(=O)c(F)cc2C(=O)N(C)OC[C@H](C)O)c(F)c1.
What is the InChIKey of 5-fluoro-2-(2-fluoro-4-methylsulfanylanilino)-N-[(2S)-2-hydroxypropoxy]-N-methyl-6-oxo-1H-pyridine-3-carboxamide?
The InChIKey is YRVVNUJALUKENI-VIFPVBQESA-N. The full InChI is InChI=1S/C17H19F2N3O4S/c1-9(23)8-26-22(2)17(25)11-7-13(19)16(24)21-15(11)20-14-5-4-10(27-3)6-12(14)18/h4-7,9,23H,8H2,1-3H3,(H2,20,21,24)/t9-/m0/s1.
What are the key properties of 5-fluoro-2-(2-fluoro-4-methylsulfanylanilino)-N-[(2S)-2-hydroxypropoxy]-N-methyl-6-oxo-1H-pyridine-3-carboxamide?
5-fluoro-2-(2-fluoro-4-methylsulfanylanilino)-N-[(2S)-2-hydroxypropoxy]-N-methyl-6-oxo-1H-pyridine-3-carboxamide has a molecular weight of 399.42 g/mol, XLogP of 2.50, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(2-fluoro-4-methylsulfanylanilino)-N-[(2S)-2-hydroxypropoxy]-N-methyl-6-oxo-1H-pyridine-3-carboxamide is sourced from PubChem (CID 89155197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).