4-(difluoromethoxy)-3-(1-methylpyrazol-4-yl)-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline

C24H18F2N8OS — CID 86292707

IUPAC4-(difluoromethoxy)-3-(1-methylpyrazol-4-yl)-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline
SMILESCn1cc(-c2ccc3nnc(Sc4ccc5ncc(-c6cnn(C)c6)c(OC(F)F)c5c4)n3c2)cn1
InChIInChI=1S/C24H18F2N8OS/c1-32-11-15(8-28-32)14-3-6-21-30-31-24(34(21)13-14)36-17-4-5-20-18(7-17)22(35-23(25)26)19(10-27-20)16-9-29-33(2)12-16/h3-13,23H,1-2H3
InChIKeyVDWFUMLKWXFILV-UHFFFAOYSA-N
MW504.53 g/mol
LogP4.83
Rot. Bonds6

About 4-(difluoromethoxy)-3-(1-methylpyrazol-4-yl)-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline

4-(difluoromethoxy)-3-(1-methylpyrazol-4-yl)-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline (PubChem CID 86292707) has the molecular formula C24H18F2N8OS and a molecular weight of 504.53 g/mol. Its IUPAC name is 4-(difluoromethoxy)-3-(1-methylpyrazol-4-yl)-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline.

Molecular Properties

Compound Name4-(difluoromethoxy)-3-(1-methylpyrazol-4-yl)-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline
PubChem CID86292707
Molecular FormulaC24H18F2N8OS
Molecular Weight504.53 g/mol
Exact Mass504.13
IUPAC Name4-(difluoromethoxy)-3-(1-methylpyrazol-4-yl)-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline
SMILESCn1cc(-c2ccc3nnc(Sc4ccc5ncc(-c6cnn(C)c6)c(OC(F)F)c5c4)n3c2)cn1
InChIInChI=1S/C24H18F2N8OS/c1-32-11-15(8-28-32)14-3-6-21-30-31-24(34(21)13-14)36-17-4-5-20-18(7-17)22(35-23(25)26)19(10-27-20)16-9-29-33(2)12-16/h3-13,23H,1-2H3
InChIKeyVDWFUMLKWXFILV-UHFFFAOYSA-N
XLogP4.83
TPSA87.95 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.53
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-3-(1-methylpyrazol-4-yl)-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline?
The IUPAC name of 4-(difluoromethoxy)-3-(1-methylpyrazol-4-yl)-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline (CID 86292707) is 4-(difluoromethoxy)-3-(1-methylpyrazol-4-yl)-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline.
What is the SMILES notation for 4-(difluoromethoxy)-3-(1-methylpyrazol-4-yl)-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline?
The canonical SMILES for 4-(difluoromethoxy)-3-(1-methylpyrazol-4-yl)-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline is Cn1cc(-c2ccc3nnc(Sc4ccc5ncc(-c6cnn(C)c6)c(OC(F)F)c5c4)n3c2)cn1.
What is the InChIKey of 4-(difluoromethoxy)-3-(1-methylpyrazol-4-yl)-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline?
The InChIKey is VDWFUMLKWXFILV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F2N8OS/c1-32-11-15(8-28-32)14-3-6-21-30-31-24(34(21)13-14)36-17-4-5-20-18(7-17)22(35-23(25)26)19(10-27-20)16-9-29-33(2)12-16/h3-13,23H,1-2H3.
What are the key properties of 4-(difluoromethoxy)-3-(1-methylpyrazol-4-yl)-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline?
4-(difluoromethoxy)-3-(1-methylpyrazol-4-yl)-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline has a molecular weight of 504.53 g/mol, XLogP of 4.83, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-3-(1-methylpyrazol-4-yl)-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline is sourced from PubChem (CID 86292707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).