(15S)-4-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-17-oxa-8,11-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1,3,5,7,9-pentaene

C24H20FN7OS — CID 86291722

IUPAC(15S)-4-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-17-oxa-8,11-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1,3,5,7,9-pentaene
SMILESCn1cc(-c2cc(F)c3nnc(Sc4ccc5ncc6c(c5c4)OC[C@@H]4CCCN64)n3c2)cn1
InChIInChI=1S/C24H20FN7OS/c1-30-11-15(9-27-30)14-7-19(25)23-28-29-24(32(23)12-14)34-17-4-5-20-18(8-17)22-21(10-26-20)31-6-2-3-16(31)13-33-22/h4-5,7-12,16H,2-3,6,13H2,1H3/t16-/m0/s1
InChIKeyAVLLGHFOBOLCPF-INIZCTEOSA-N
MW473.54 g/mol
LogP4.33
Rot. Bonds3

About (15S)-4-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-17-oxa-8,11-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1,3,5,7,9-pentaene

(15S)-4-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-17-oxa-8,11-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1,3,5,7,9-pentaene (PubChem CID 86291722) has the molecular formula C24H20FN7OS and a molecular weight of 473.54 g/mol. Its IUPAC name is (15S)-4-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-17-oxa-8,11-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1,3,5,7,9-pentaene.

Molecular Properties

Compound Name(15S)-4-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-17-oxa-8,11-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1,3,5,7,9-pentaene
PubChem CID86291722
Molecular FormulaC24H20FN7OS
Molecular Weight473.54 g/mol
Exact Mass473.14
IUPAC Name(15S)-4-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-17-oxa-8,11-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1,3,5,7,9-pentaene
SMILESCn1cc(-c2cc(F)c3nnc(Sc4ccc5ncc6c(c5c4)OC[C@@H]4CCCN64)n3c2)cn1
InChIInChI=1S/C24H20FN7OS/c1-30-11-15(9-27-30)14-7-19(25)23-28-29-24(32(23)12-14)34-17-4-5-20-18(8-17)22-21(10-26-20)31-6-2-3-16(31)13-33-22/h4-5,7-12,16H,2-3,6,13H2,1H3/t16-/m0/s1
InChIKeyAVLLGHFOBOLCPF-INIZCTEOSA-N
XLogP4.33
TPSA73.37 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.54
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (15S)-4-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-17-oxa-8,11-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1,3,5,7,9-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (15S)-4-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-17-oxa-8,11-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1,3,5,7,9-pentaene?
The IUPAC name of (15S)-4-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-17-oxa-8,11-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1,3,5,7,9-pentaene (CID 86291722) is (15S)-4-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-17-oxa-8,11-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1,3,5,7,9-pentaene.
What is the SMILES notation for (15S)-4-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-17-oxa-8,11-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1,3,5,7,9-pentaene?
The canonical SMILES for (15S)-4-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-17-oxa-8,11-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1,3,5,7,9-pentaene is Cn1cc(-c2cc(F)c3nnc(Sc4ccc5ncc6c(c5c4)OC[C@@H]4CCCN64)n3c2)cn1.
What is the InChIKey of (15S)-4-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-17-oxa-8,11-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1,3,5,7,9-pentaene?
The InChIKey is AVLLGHFOBOLCPF-INIZCTEOSA-N. The full InChI is InChI=1S/C24H20FN7OS/c1-30-11-15(9-27-30)14-7-19(25)23-28-29-24(32(23)12-14)34-17-4-5-20-18(8-17)22-21(10-26-20)31-6-2-3-16(31)13-33-22/h4-5,7-12,16H,2-3,6,13H2,1H3/t16-/m0/s1.
What are the key properties of (15S)-4-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-17-oxa-8,11-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1,3,5,7,9-pentaene?
(15S)-4-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-17-oxa-8,11-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1,3,5,7,9-pentaene has a molecular weight of 473.54 g/mol, XLogP of 4.33, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (15S)-4-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-17-oxa-8,11-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1,3,5,7,9-pentaene is sourced from PubChem (CID 86291722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).