2-[4-[4-methoxy-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]pyrazol-1-yl]ethanol

C25H22N8O2S — CID 86293089

IUPAC2-[4-[4-methoxy-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]pyrazol-1-yl]ethanol
SMILESCOc1c(-c2cnn(CCO)c2)cnc2ccc(Sc3nnc4ccc(-c5cnn(C)c5)cn34)cc12
InChIInChI=1S/C25H22N8O2S/c1-31-13-17(10-27-31)16-3-6-23-29-30-25(33(23)15-16)36-19-4-5-22-20(9-19)24(35-2)21(12-26-22)18-11-28-32(14-18)7-8-34/h3-6,9-15,34H,7-8H2,1-2H3
InChIKeyRNYWTMIRHGNLTB-UHFFFAOYSA-N
MW498.57 g/mol
LogP3.69
Rot. Bonds7

About 2-[4-[4-methoxy-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]pyrazol-1-yl]ethanol

2-[4-[4-methoxy-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]pyrazol-1-yl]ethanol (PubChem CID 86293089) has the molecular formula C25H22N8O2S and a molecular weight of 498.57 g/mol. Its IUPAC name is 2-[4-[4-methoxy-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]pyrazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[4-methoxy-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]pyrazol-1-yl]ethanol
PubChem CID86293089
Molecular FormulaC25H22N8O2S
Molecular Weight498.57 g/mol
Exact Mass498.16
IUPAC Name2-[4-[4-methoxy-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]pyrazol-1-yl]ethanol
SMILESCOc1c(-c2cnn(CCO)c2)cnc2ccc(Sc3nnc4ccc(-c5cnn(C)c5)cn34)cc12
InChIInChI=1S/C25H22N8O2S/c1-31-13-17(10-27-31)16-3-6-23-29-30-25(33(23)15-16)36-19-4-5-22-20(9-19)24(35-2)21(12-26-22)18-11-28-32(14-18)7-8-34/h3-6,9-15,34H,7-8H2,1-2H3
InChIKeyRNYWTMIRHGNLTB-UHFFFAOYSA-N
XLogP3.69
TPSA108.18 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.57
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 2-[4-[4-methoxy-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]pyrazol-1-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-methoxy-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]pyrazol-1-yl]ethanol?
The IUPAC name of 2-[4-[4-methoxy-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]pyrazol-1-yl]ethanol (CID 86293089) is 2-[4-[4-methoxy-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]pyrazol-1-yl]ethanol.
What is the SMILES notation for 2-[4-[4-methoxy-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]pyrazol-1-yl]ethanol?
The canonical SMILES for 2-[4-[4-methoxy-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]pyrazol-1-yl]ethanol is COc1c(-c2cnn(CCO)c2)cnc2ccc(Sc3nnc4ccc(-c5cnn(C)c5)cn34)cc12.
What is the InChIKey of 2-[4-[4-methoxy-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]pyrazol-1-yl]ethanol?
The InChIKey is RNYWTMIRHGNLTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N8O2S/c1-31-13-17(10-27-31)16-3-6-23-29-30-25(33(23)15-16)36-19-4-5-22-20(9-19)24(35-2)21(12-26-22)18-11-28-32(14-18)7-8-34/h3-6,9-15,34H,7-8H2,1-2H3.
What are the key properties of 2-[4-[4-methoxy-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]pyrazol-1-yl]ethanol?
2-[4-[4-methoxy-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]pyrazol-1-yl]ethanol has a molecular weight of 498.57 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-methoxy-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]pyrazol-1-yl]ethanol is sourced from PubChem (CID 86293089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).