2-[6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]-8-oxa-2-azaspiro[4.5]decane

C27H26FN7OS — CID 71536096

IUPAC2-[6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]-8-oxa-2-azaspiro[4.5]decane
SMILESCn1cc(-c2cc(F)c3nnc(Sc4ccc5ncc(N6CCC7(CCOCC7)C6)cc5c4)n3c2)cn1
InChIInChI=1S/C27H26FN7OS/c1-33-15-20(13-30-33)19-12-23(28)25-31-32-26(35(25)16-19)37-22-2-3-24-18(11-22)10-21(14-29-24)34-7-4-27(17-34)5-8-36-9-6-27/h2-3,10-16H,4-9,17H2,1H3
InChIKeyWHWAOQDLIBFTNE-UHFFFAOYSA-N
MW515.62 g/mol
LogP4.98
Rot. Bonds4

About 2-[6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]-8-oxa-2-azaspiro[4.5]decane

2-[6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]-8-oxa-2-azaspiro[4.5]decane (PubChem CID 71536096) has the molecular formula C27H26FN7OS and a molecular weight of 515.62 g/mol. Its IUPAC name is 2-[6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]-8-oxa-2-azaspiro[4.5]decane.

Molecular Properties

Compound Name2-[6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]-8-oxa-2-azaspiro[4.5]decane
PubChem CID71536096
Molecular FormulaC27H26FN7OS
Molecular Weight515.62 g/mol
Exact Mass515.19
IUPAC Name2-[6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]-8-oxa-2-azaspiro[4.5]decane
SMILESCn1cc(-c2cc(F)c3nnc(Sc4ccc5ncc(N6CCC7(CCOCC7)C6)cc5c4)n3c2)cn1
InChIInChI=1S/C27H26FN7OS/c1-33-15-20(13-30-33)19-12-23(28)25-31-32-26(35(25)16-19)37-22-2-3-24-18(11-22)10-21(14-29-24)34-7-4-27(17-34)5-8-36-9-6-27/h2-3,10-16H,4-9,17H2,1H3
InChIKeyWHWAOQDLIBFTNE-UHFFFAOYSA-N
XLogP4.98
TPSA73.37 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.62
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]-8-oxa-2-azaspiro[4.5]decane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]-8-oxa-2-azaspiro[4.5]decane?
The IUPAC name of 2-[6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]-8-oxa-2-azaspiro[4.5]decane (CID 71536096) is 2-[6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]-8-oxa-2-azaspiro[4.5]decane.
What is the SMILES notation for 2-[6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]-8-oxa-2-azaspiro[4.5]decane?
The canonical SMILES for 2-[6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]-8-oxa-2-azaspiro[4.5]decane is Cn1cc(-c2cc(F)c3nnc(Sc4ccc5ncc(N6CCC7(CCOCC7)C6)cc5c4)n3c2)cn1.
What is the InChIKey of 2-[6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]-8-oxa-2-azaspiro[4.5]decane?
The InChIKey is WHWAOQDLIBFTNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN7OS/c1-33-15-20(13-30-33)19-12-23(28)25-31-32-26(35(25)16-19)37-22-2-3-24-18(11-22)10-21(14-29-24)34-7-4-27(17-34)5-8-36-9-6-27/h2-3,10-16H,4-9,17H2,1H3.
What are the key properties of 2-[6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]-8-oxa-2-azaspiro[4.5]decane?
2-[6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]-8-oxa-2-azaspiro[4.5]decane has a molecular weight of 515.62 g/mol, XLogP of 4.98, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]-8-oxa-2-azaspiro[4.5]decane is sourced from PubChem (CID 71536096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).