2-[5-[[1-[(4-fluorophenyl)methyl]-5,6-dimethyl-2-oxopyridine-3-carbonyl]amino]-1,2,4-thiadiazol-3-yl]acetic acid

C19H17FN4O4S — CID 69475769

IUPAC2-[5-[[1-[(4-fluorophenyl)methyl]-5,6-dimethyl-2-oxopyridine-3-carbonyl]amino]-1,2,4-thiadiazol-3-yl]acetic acid
SMILESCc1cc(C(=O)Nc2nc(CC(=O)O)ns2)c(=O)n(Cc2ccc(F)cc2)c1C
InChIInChI=1S/C19H17FN4O4S/c1-10-7-14(17(27)22-19-21-15(23-29-19)8-16(25)26)18(28)24(11(10)2)9-12-3-5-13(20)6-4-12/h3-7H,8-9H2,1-2H3,(H,25,26)(H,21,22,23,27)
InChIKeyYYXNQFBHCXEYPH-UHFFFAOYSA-N
MW416.43 g/mol
LogP2.38
Rot. Bonds6

About 2-[5-[[1-[(4-fluorophenyl)methyl]-5,6-dimethyl-2-oxopyridine-3-carbonyl]amino]-1,2,4-thiadiazol-3-yl]acetic acid

2-[5-[[1-[(4-fluorophenyl)methyl]-5,6-dimethyl-2-oxopyridine-3-carbonyl]amino]-1,2,4-thiadiazol-3-yl]acetic acid (PubChem CID 69475769) has the molecular formula C19H17FN4O4S and a molecular weight of 416.43 g/mol. Its IUPAC name is 2-[5-[[1-[(4-fluorophenyl)methyl]-5,6-dimethyl-2-oxopyridine-3-carbonyl]amino]-1,2,4-thiadiazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[[1-[(4-fluorophenyl)methyl]-5,6-dimethyl-2-oxopyridine-3-carbonyl]amino]-1,2,4-thiadiazol-3-yl]acetic acid
PubChem CID69475769
Molecular FormulaC19H17FN4O4S
Molecular Weight416.43 g/mol
Exact Mass416.10
IUPAC Name2-[5-[[1-[(4-fluorophenyl)methyl]-5,6-dimethyl-2-oxopyridine-3-carbonyl]amino]-1,2,4-thiadiazol-3-yl]acetic acid
SMILESCc1cc(C(=O)Nc2nc(CC(=O)O)ns2)c(=O)n(Cc2ccc(F)cc2)c1C
InChIInChI=1S/C19H17FN4O4S/c1-10-7-14(17(27)22-19-21-15(23-29-19)8-16(25)26)18(28)24(11(10)2)9-12-3-5-13(20)6-4-12/h3-7H,8-9H2,1-2H3,(H,25,26)(H,21,22,23,27)
InChIKeyYYXNQFBHCXEYPH-UHFFFAOYSA-N
XLogP2.38
TPSA114.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[1-[(4-fluorophenyl)methyl]-5,6-dimethyl-2-oxopyridine-3-carbonyl]amino]-1,2,4-thiadiazol-3-yl]acetic acid?
The IUPAC name of 2-[5-[[1-[(4-fluorophenyl)methyl]-5,6-dimethyl-2-oxopyridine-3-carbonyl]amino]-1,2,4-thiadiazol-3-yl]acetic acid (CID 69475769) is 2-[5-[[1-[(4-fluorophenyl)methyl]-5,6-dimethyl-2-oxopyridine-3-carbonyl]amino]-1,2,4-thiadiazol-3-yl]acetic acid.
What is the SMILES notation for 2-[5-[[1-[(4-fluorophenyl)methyl]-5,6-dimethyl-2-oxopyridine-3-carbonyl]amino]-1,2,4-thiadiazol-3-yl]acetic acid?
The canonical SMILES for 2-[5-[[1-[(4-fluorophenyl)methyl]-5,6-dimethyl-2-oxopyridine-3-carbonyl]amino]-1,2,4-thiadiazol-3-yl]acetic acid is Cc1cc(C(=O)Nc2nc(CC(=O)O)ns2)c(=O)n(Cc2ccc(F)cc2)c1C.
What is the InChIKey of 2-[5-[[1-[(4-fluorophenyl)methyl]-5,6-dimethyl-2-oxopyridine-3-carbonyl]amino]-1,2,4-thiadiazol-3-yl]acetic acid?
The InChIKey is YYXNQFBHCXEYPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4O4S/c1-10-7-14(17(27)22-19-21-15(23-29-19)8-16(25)26)18(28)24(11(10)2)9-12-3-5-13(20)6-4-12/h3-7H,8-9H2,1-2H3,(H,25,26)(H,21,22,23,27).
What are the key properties of 2-[5-[[1-[(4-fluorophenyl)methyl]-5,6-dimethyl-2-oxopyridine-3-carbonyl]amino]-1,2,4-thiadiazol-3-yl]acetic acid?
2-[5-[[1-[(4-fluorophenyl)methyl]-5,6-dimethyl-2-oxopyridine-3-carbonyl]amino]-1,2,4-thiadiazol-3-yl]acetic acid has a molecular weight of 416.43 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[1-[(4-fluorophenyl)methyl]-5,6-dimethyl-2-oxopyridine-3-carbonyl]amino]-1,2,4-thiadiazol-3-yl]acetic acid is sourced from PubChem (CID 69475769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).