9-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-4-methyl-[1,4]oxazino[3,2-c]quinolin-3-one;methanesulfonic acid

C23H20FN7O5S2 — CID 127050963

IUPAC9-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-4-methyl-[1,4]oxazino[3,2-c]quinolin-3-one;methanesulfonic acid
SMILESCN1C(=O)COc2c1cnc1ccc(Sc3nnc4c(F)cc(-c5cnn(C)c5)cn34)cc21.CS(=O)(=O)O
InChIInChI=1S/C22H16FN7O2S.CH4O3S/c1-28-9-13(7-25-28)12-5-16(23)21-26-27-22(30(21)10-12)33-14-3-4-17-15(6-14)20-18(8-24-17)29(2)19(31)11-32-20;1-5(2,3)4/h3-10H,11H2,1-2H3;1H3,(H,2,3,4)
InChIKeyGQFYKBIJULTBML-UHFFFAOYSA-N
MW557.59 g/mol
LogP2.83
Rot. Bonds3

About 9-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-4-methyl-[1,4]oxazino[3,2-c]quinolin-3-one;methanesulfonic acid

9-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-4-methyl-[1,4]oxazino[3,2-c]quinolin-3-one;methanesulfonic acid (PubChem CID 127050963) has the molecular formula C23H20FN7O5S2 and a molecular weight of 557.59 g/mol. Its IUPAC name is 9-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-4-methyl-[1,4]oxazino[3,2-c]quinolin-3-one;methanesulfonic acid.

Molecular Properties

Compound Name9-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-4-methyl-[1,4]oxazino[3,2-c]quinolin-3-one;methanesulfonic acid
PubChem CID127050963
Molecular FormulaC23H20FN7O5S2
Molecular Weight557.59 g/mol
Exact Mass557.10
IUPAC Name9-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-4-methyl-[1,4]oxazino[3,2-c]quinolin-3-one;methanesulfonic acid
SMILESCN1C(=O)COc2c1cnc1ccc(Sc3nnc4c(F)cc(-c5cnn(C)c5)cn34)cc21.CS(=O)(=O)O
InChIInChI=1S/C22H16FN7O2S.CH4O3S/c1-28-9-13(7-25-28)12-5-16(23)21-26-27-22(30(21)10-12)33-14-3-4-17-15(6-14)20-18(8-24-17)29(2)19(31)11-32-20;1-5(2,3)4/h3-10H,11H2,1-2H3;1H3,(H,2,3,4)
InChIKeyGQFYKBIJULTBML-UHFFFAOYSA-N
XLogP2.83
TPSA144.81 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.59
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-4-methyl-[1,4]oxazino[3,2-c]quinolin-3-one;methanesulfonic acid?
The IUPAC name of 9-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-4-methyl-[1,4]oxazino[3,2-c]quinolin-3-one;methanesulfonic acid (CID 127050963) is 9-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-4-methyl-[1,4]oxazino[3,2-c]quinolin-3-one;methanesulfonic acid.
What is the SMILES notation for 9-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-4-methyl-[1,4]oxazino[3,2-c]quinolin-3-one;methanesulfonic acid?
The canonical SMILES for 9-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-4-methyl-[1,4]oxazino[3,2-c]quinolin-3-one;methanesulfonic acid is CN1C(=O)COc2c1cnc1ccc(Sc3nnc4c(F)cc(-c5cnn(C)c5)cn34)cc21.CS(=O)(=O)O.
What is the InChIKey of 9-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-4-methyl-[1,4]oxazino[3,2-c]quinolin-3-one;methanesulfonic acid?
The InChIKey is GQFYKBIJULTBML-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN7O2S.CH4O3S/c1-28-9-13(7-25-28)12-5-16(23)21-26-27-22(30(21)10-12)33-14-3-4-17-15(6-14)20-18(8-24-17)29(2)19(31)11-32-20;1-5(2,3)4/h3-10H,11H2,1-2H3;1H3,(H,2,3,4).
What are the key properties of 9-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-4-methyl-[1,4]oxazino[3,2-c]quinolin-3-one;methanesulfonic acid?
9-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-4-methyl-[1,4]oxazino[3,2-c]quinolin-3-one;methanesulfonic acid has a molecular weight of 557.59 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-4-methyl-[1,4]oxazino[3,2-c]quinolin-3-one;methanesulfonic acid is sourced from PubChem (CID 127050963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).