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

C28H29FN8S — CID 71534667

IUPAC6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-(4-pyrrolidin-1-ylpiperidin-1-yl)quinoline
SMILESCn1cc(-c2cc(F)c3nnc(Sc4ccc5ncc(N6CCC(N7CCCC7)CC6)cc5c4)n3c2)cn1
InChIInChI=1S/C28H29FN8S/c1-34-17-21(15-31-34)20-14-25(29)27-32-33-28(37(27)18-20)38-24-4-5-26-19(13-24)12-23(16-30-26)36-10-6-22(7-11-36)35-8-2-3-9-35/h4-5,12-18,22H,2-3,6-11H2,1H3
InChIKeyIFBRUUOIKYNFQU-UHFFFAOYSA-N
MW528.66 g/mol
LogP5.03
Rot. Bonds5

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

6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-(4-pyrrolidin-1-ylpiperidin-1-yl)quinoline (PubChem CID 71534667) has the molecular formula C28H29FN8S and a molecular weight of 528.66 g/mol. Its IUPAC name is 6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-(4-pyrrolidin-1-ylpiperidin-1-yl)quinoline.

Molecular Properties

Compound Name6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-(4-pyrrolidin-1-ylpiperidin-1-yl)quinoline
PubChem CID71534667
Molecular FormulaC28H29FN8S
Molecular Weight528.66 g/mol
Exact Mass528.22
IUPAC Name6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-(4-pyrrolidin-1-ylpiperidin-1-yl)quinoline
SMILESCn1cc(-c2cc(F)c3nnc(Sc4ccc5ncc(N6CCC(N7CCCC7)CC6)cc5c4)n3c2)cn1
InChIInChI=1S/C28H29FN8S/c1-34-17-21(15-31-34)20-14-25(29)27-32-33-28(37(27)18-20)38-24-4-5-26-19(13-24)12-23(16-30-26)36-10-6-22(7-11-36)35-8-2-3-9-35/h4-5,12-18,22H,2-3,6-11H2,1H3
InChIKeyIFBRUUOIKYNFQU-UHFFFAOYSA-N
XLogP5.03
TPSA67.38 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.66
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-(4-pyrrolidin-1-ylpiperidin-1-yl)quinoline?
The IUPAC name of 6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-(4-pyrrolidin-1-ylpiperidin-1-yl)quinoline (CID 71534667) is 6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-(4-pyrrolidin-1-ylpiperidin-1-yl)quinoline.
What is the SMILES notation for 6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-(4-pyrrolidin-1-ylpiperidin-1-yl)quinoline?
The canonical SMILES for 6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-(4-pyrrolidin-1-ylpiperidin-1-yl)quinoline is Cn1cc(-c2cc(F)c3nnc(Sc4ccc5ncc(N6CCC(N7CCCC7)CC6)cc5c4)n3c2)cn1.
What is the InChIKey of 6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-(4-pyrrolidin-1-ylpiperidin-1-yl)quinoline?
The InChIKey is IFBRUUOIKYNFQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN8S/c1-34-17-21(15-31-34)20-14-25(29)27-32-33-28(37(27)18-20)38-24-4-5-26-19(13-24)12-23(16-30-26)36-10-6-22(7-11-36)35-8-2-3-9-35/h4-5,12-18,22H,2-3,6-11H2,1H3.
What are the key properties of 6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-(4-pyrrolidin-1-ylpiperidin-1-yl)quinoline?
6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-(4-pyrrolidin-1-ylpiperidin-1-yl)quinoline has a molecular weight of 528.66 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-(4-pyrrolidin-1-ylpiperidin-1-yl)quinoline is sourced from PubChem (CID 71534667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).