3-(4,4-difluoropiperidin-1-yl)-6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline

C24H20F3N7S — CID 71536362

IUPAC3-(4,4-difluoropiperidin-1-yl)-6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline
SMILESCn1cc(-c2cc(F)c3nnc(Sc4ccc5ncc(N6CCC(F)(F)CC6)cc5c4)n3c2)cn1
InChIInChI=1S/C24H20F3N7S/c1-32-13-17(11-29-32)16-10-20(25)22-30-31-23(34(22)14-16)35-19-2-3-21-15(9-19)8-18(12-28-21)33-6-4-24(26,27)5-7-33/h2-3,8-14H,4-7H2,1H3
InChIKeyIABXEOYJCXGIMD-UHFFFAOYSA-N
MW495.53 g/mol
LogP5.20
Rot. Bonds4

About 3-(4,4-difluoropiperidin-1-yl)-6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline

3-(4,4-difluoropiperidin-1-yl)-6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline (PubChem CID 71536362) has the molecular formula C24H20F3N7S and a molecular weight of 495.53 g/mol. Its IUPAC name is 3-(4,4-difluoropiperidin-1-yl)-6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline.

Molecular Properties

Compound Name3-(4,4-difluoropiperidin-1-yl)-6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline
PubChem CID71536362
Molecular FormulaC24H20F3N7S
Molecular Weight495.53 g/mol
Exact Mass495.15
IUPAC Name3-(4,4-difluoropiperidin-1-yl)-6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline
SMILESCn1cc(-c2cc(F)c3nnc(Sc4ccc5ncc(N6CCC(F)(F)CC6)cc5c4)n3c2)cn1
InChIInChI=1S/C24H20F3N7S/c1-32-13-17(11-29-32)16-10-20(25)22-30-31-23(34(22)14-16)35-19-2-3-21-15(9-19)8-18(12-28-21)33-6-4-24(26,27)5-7-33/h2-3,8-14H,4-7H2,1H3
InChIKeyIABXEOYJCXGIMD-UHFFFAOYSA-N
XLogP5.20
TPSA64.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.53
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-(4,4-difluoropiperidin-1-yl)-6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(4,4-difluoropiperidin-1-yl)-6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline?
The IUPAC name of 3-(4,4-difluoropiperidin-1-yl)-6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline (CID 71536362) is 3-(4,4-difluoropiperidin-1-yl)-6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline.
What is the SMILES notation for 3-(4,4-difluoropiperidin-1-yl)-6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline?
The canonical SMILES for 3-(4,4-difluoropiperidin-1-yl)-6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline is Cn1cc(-c2cc(F)c3nnc(Sc4ccc5ncc(N6CCC(F)(F)CC6)cc5c4)n3c2)cn1.
What is the InChIKey of 3-(4,4-difluoropiperidin-1-yl)-6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline?
The InChIKey is IABXEOYJCXGIMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N7S/c1-32-13-17(11-29-32)16-10-20(25)22-30-31-23(34(22)14-16)35-19-2-3-21-15(9-19)8-18(12-28-21)33-6-4-24(26,27)5-7-33/h2-3,8-14H,4-7H2,1H3.
What are the key properties of 3-(4,4-difluoropiperidin-1-yl)-6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline?
3-(4,4-difluoropiperidin-1-yl)-6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline has a molecular weight of 495.53 g/mol, XLogP of 5.20, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4-difluoropiperidin-1-yl)-6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline is sourced from PubChem (CID 71536362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).