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

C23H16F3N7O3S — CID 86291726

IUPAC4-methyl-9-[[6-(1-methylpyrazol-4-yl)-8-(trifluoromethoxy)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-[1,4]oxazino[3,2-c]quinolin-3-one
SMILESCN1C(=O)COc2c1cnc1ccc(Sc3nnc4c(OC(F)(F)F)cc(-c5cnn(C)c5)cn34)cc21
InChIInChI=1S/C23H16F3N7O3S/c1-31-9-13(7-28-31)12-5-18(36-23(24,25)26)21-29-30-22(33(21)10-12)37-14-3-4-16-15(6-14)20-17(8-27-16)32(2)19(34)11-35-20/h3-10H,11H2,1-2H3
InChIKeyDYXVLUAVEXJKCO-UHFFFAOYSA-N
MW527.49 g/mol
LogP4.08
Rot. Bonds4

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

4-methyl-9-[[6-(1-methylpyrazol-4-yl)-8-(trifluoromethoxy)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-[1,4]oxazino[3,2-c]quinolin-3-one (PubChem CID 86291726) has the molecular formula C23H16F3N7O3S and a molecular weight of 527.49 g/mol. Its IUPAC name is 4-methyl-9-[[6-(1-methylpyrazol-4-yl)-8-(trifluoromethoxy)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-[1,4]oxazino[3,2-c]quinolin-3-one.

Molecular Properties

Compound Name4-methyl-9-[[6-(1-methylpyrazol-4-yl)-8-(trifluoromethoxy)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-[1,4]oxazino[3,2-c]quinolin-3-one
PubChem CID86291726
Molecular FormulaC23H16F3N7O3S
Molecular Weight527.49 g/mol
Exact Mass527.10
IUPAC Name4-methyl-9-[[6-(1-methylpyrazol-4-yl)-8-(trifluoromethoxy)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-[1,4]oxazino[3,2-c]quinolin-3-one
SMILESCN1C(=O)COc2c1cnc1ccc(Sc3nnc4c(OC(F)(F)F)cc(-c5cnn(C)c5)cn34)cc21
InChIInChI=1S/C23H16F3N7O3S/c1-31-9-13(7-28-31)12-5-18(36-23(24,25)26)21-29-30-22(33(21)10-12)37-14-3-4-16-15(6-14)20-17(8-27-16)32(2)19(34)11-35-20/h3-10H,11H2,1-2H3
InChIKeyDYXVLUAVEXJKCO-UHFFFAOYSA-N
XLogP4.08
TPSA99.67 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.49
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 4-methyl-9-[[6-(1-methylpyrazol-4-yl)-8-(trifluoromethoxy)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-[1,4]oxazino[3,2-c]quinolin-3-one with MolForge

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Launch Full Analysis

Related Compounds

Dalmelitinib
CID 86302574
(15S)-4-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-17-oxa-8,11-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1,3,5,7,9-pentaene
CID 86291722
(15R)-4-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-17-oxa-8,11-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1,3,5,7,9-pentaene
CID 86291723
4-Methyl-9-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-[1,4]oxazino[3,2-c]quinolin-3-one
CID 86291933
9-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-4H-[1,4]oxazino[3,2-c]quinolin-3-one
CID 86292125
9-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-4H-[1,4]oxazino[3,2-c]quinolin-3-one
CID 86292126
4-(2-Methoxyethyl)-9-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-[1,4]oxazino[3,2-c]quinolin-3-one
CID 86292127
9-[[8-Fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-4-(2-methoxyethyl)-[1,4]oxazino[3,2-c]quinolin-3-one
CID 86292128
Cyclopropyl-[9-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-2,3-dihydro-[1,4]oxazino[3,2-c]quinolin-4-yl]methanone
CID 86291932
CID 118935328
CID 118935328
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
10-((8-fluoro-6-(1-methyl-1H-pyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridine-3-yl)thio)-3,4-dihydro-2H-[1,4]dioxepino[2,3-c]quinoline
CID 86291724

Frequently Asked Questions

What is the IUPAC name of 4-methyl-9-[[6-(1-methylpyrazol-4-yl)-8-(trifluoromethoxy)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-[1,4]oxazino[3,2-c]quinolin-3-one?
The IUPAC name of 4-methyl-9-[[6-(1-methylpyrazol-4-yl)-8-(trifluoromethoxy)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-[1,4]oxazino[3,2-c]quinolin-3-one (CID 86291726) is 4-methyl-9-[[6-(1-methylpyrazol-4-yl)-8-(trifluoromethoxy)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-[1,4]oxazino[3,2-c]quinolin-3-one.
What is the SMILES notation for 4-methyl-9-[[6-(1-methylpyrazol-4-yl)-8-(trifluoromethoxy)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-[1,4]oxazino[3,2-c]quinolin-3-one?
The canonical SMILES for 4-methyl-9-[[6-(1-methylpyrazol-4-yl)-8-(trifluoromethoxy)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-[1,4]oxazino[3,2-c]quinolin-3-one is CN1C(=O)COc2c1cnc1ccc(Sc3nnc4c(OC(F)(F)F)cc(-c5cnn(C)c5)cn34)cc21.
What is the InChIKey of 4-methyl-9-[[6-(1-methylpyrazol-4-yl)-8-(trifluoromethoxy)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-[1,4]oxazino[3,2-c]quinolin-3-one?
The InChIKey is DYXVLUAVEXJKCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3N7O3S/c1-31-9-13(7-28-31)12-5-18(36-23(24,25)26)21-29-30-22(33(21)10-12)37-14-3-4-16-15(6-14)20-17(8-27-16)32(2)19(34)11-35-20/h3-10H,11H2,1-2H3.
What are the key properties of 4-methyl-9-[[6-(1-methylpyrazol-4-yl)-8-(trifluoromethoxy)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-[1,4]oxazino[3,2-c]quinolin-3-one?
4-methyl-9-[[6-(1-methylpyrazol-4-yl)-8-(trifluoromethoxy)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-[1,4]oxazino[3,2-c]quinolin-3-one has a molecular weight of 527.49 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-9-[[6-(1-methylpyrazol-4-yl)-8-(trifluoromethoxy)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-[1,4]oxazino[3,2-c]quinolin-3-one is sourced from PubChem (CID 86291726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).