6-fluoro-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-oxo-1H-quinoline-3-carboxamide

C20H18FN5O2S — CID 91820876

IUPAC6-fluoro-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-oxo-1H-quinoline-3-carboxamide
SMILESCSCCC(NC(=O)c1c[nH]c2ccc(F)cc2c1=O)c1nnc2ccccn12
InChIInChI=1S/C20H18FN5O2S/c1-29-9-7-16(19-25-24-17-4-2-3-8-26(17)19)23-20(28)14-11-22-15-6-5-12(21)10-13(15)18(14)27/h2-6,8,10-11,16H,7,9H2,1H3,(H,22,27)(H,23,28)
InChIKeyKJZGVZGJNJNXQK-UHFFFAOYSA-N
MW411.46 g/mol
LogP2.93
Rot. Bonds6

About 6-fluoro-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-oxo-1H-quinoline-3-carboxamide

6-fluoro-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-oxo-1H-quinoline-3-carboxamide (PubChem CID 91820876) has the molecular formula C20H18FN5O2S and a molecular weight of 411.46 g/mol. Its IUPAC name is 6-fluoro-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-oxo-1H-quinoline-3-carboxamide.

Molecular Properties

Compound Name6-fluoro-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-oxo-1H-quinoline-3-carboxamide
PubChem CID91820876
Molecular FormulaC20H18FN5O2S
Molecular Weight411.46 g/mol
Exact Mass411.12
IUPAC Name6-fluoro-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-oxo-1H-quinoline-3-carboxamide
SMILESCSCCC(NC(=O)c1c[nH]c2ccc(F)cc2c1=O)c1nnc2ccccn12
InChIInChI=1S/C20H18FN5O2S/c1-29-9-7-16(19-25-24-17-4-2-3-8-26(17)19)23-20(28)14-11-22-15-6-5-12(21)10-13(15)18(14)27/h2-6,8,10-11,16H,7,9H2,1H3,(H,22,27)(H,23,28)
InChIKeyKJZGVZGJNJNXQK-UHFFFAOYSA-N
XLogP2.93
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-fluoro-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-oxo-1H-quinoline-3-carboxamide with MolForge

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Related Compounds

6-methoxy-N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-oxo-1H-quinoline-3-carboxamide
CID 91638761
8-methoxy-N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-oxo-1H-quinoline-3-carboxamide
CID 91639942
1-methyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2-oxoquinoline-4-carboxamide
CID 118985688
2-(6-fluoro-4-oxoquinazolin-3-yl)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide
CID 55576157
6-chloro-4-oxo-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-1H-quinoline-3-carboxamide
CID 91823513
N-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-3-phenyl-1H-pyrazole-5-carboxamide
CID 99871339
2-methyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-5-methylsulfonylbenzamide
CID 55444575
N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2-phenylacetamide
CID 42652598
2,5-dimethyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-1-phenylpyrrole-3-carboxamide
CID 55447973
N-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-1-propan-2-ylindole-4-carboxamide
CID 125372205
4-chloro-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]pyridine-2-carboxamide
CID 86912959
N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2H-benzotriazole-5-carboxamide
CID 23474210

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-oxo-1H-quinoline-3-carboxamide?
The IUPAC name of 6-fluoro-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-oxo-1H-quinoline-3-carboxamide (CID 91820876) is 6-fluoro-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-oxo-1H-quinoline-3-carboxamide.
What is the SMILES notation for 6-fluoro-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-oxo-1H-quinoline-3-carboxamide?
The canonical SMILES for 6-fluoro-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-oxo-1H-quinoline-3-carboxamide is CSCCC(NC(=O)c1c[nH]c2ccc(F)cc2c1=O)c1nnc2ccccn12.
What is the InChIKey of 6-fluoro-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-oxo-1H-quinoline-3-carboxamide?
The InChIKey is KJZGVZGJNJNXQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN5O2S/c1-29-9-7-16(19-25-24-17-4-2-3-8-26(17)19)23-20(28)14-11-22-15-6-5-12(21)10-13(15)18(14)27/h2-6,8,10-11,16H,7,9H2,1H3,(H,22,27)(H,23,28).
What are the key properties of 6-fluoro-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-oxo-1H-quinoline-3-carboxamide?
6-fluoro-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-oxo-1H-quinoline-3-carboxamide has a molecular weight of 411.46 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-oxo-1H-quinoline-3-carboxamide is sourced from PubChem (CID 91820876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).