3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline

C25H25FN8S — CID 71535829

IUPAC3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline
SMILESC[C@@H]1CN(c2cnc3ccc(Sc4nnc5c(F)cc(-c6cnn(C)c6)cn45)cc3c2)C[C@H](C)N1
InChIInChI=1S/C25H25FN8S/c1-15-11-33(12-16(2)29-15)20-6-17-7-21(4-5-23(17)27-10-20)35-25-31-30-24-22(26)8-18(14-34(24)25)19-9-28-32(3)13-19/h4-10,13-16,29H,11-12H2,1-3H3/t15-,16+
InChIKeyOJMCEDPZTBVMKX-IYBDPMFKSA-N
MW488.60 g/mol
LogP4.15
Rot. Bonds4

About 3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline

3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline (PubChem CID 71535829) has the molecular formula C25H25FN8S and a molecular weight of 488.60 g/mol. Its IUPAC name is 3-[(3S,5R)-3,5-dimethylpiperazin-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-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline
PubChem CID71535829
Molecular FormulaC25H25FN8S
Molecular Weight488.60 g/mol
Exact Mass488.19
IUPAC Name3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline
SMILESC[C@@H]1CN(c2cnc3ccc(Sc4nnc5c(F)cc(-c6cnn(C)c6)cn45)cc3c2)C[C@H](C)N1
InChIInChI=1S/C25H25FN8S/c1-15-11-33(12-16(2)29-15)20-6-17-7-21(4-5-23(17)27-10-20)35-25-31-30-24-22(26)8-18(14-34(24)25)19-9-28-32(3)13-19/h4-10,13-16,29H,11-12H2,1-3H3/t15-,16+
InChIKeyOJMCEDPZTBVMKX-IYBDPMFKSA-N
XLogP4.15
TPSA76.17 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.60
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-[(3S,5R)-3,5-dimethylpiperazin-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-[(3S,5R)-3,5-dimethylpiperazin-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-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline (CID 71535829) is 3-[(3S,5R)-3,5-dimethylpiperazin-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-[(3S,5R)-3,5-dimethylpiperazin-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-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline is C[C@@H]1CN(c2cnc3ccc(Sc4nnc5c(F)cc(-c6cnn(C)c6)cn45)cc3c2)C[C@H](C)N1.
What is the InChIKey of 3-[(3S,5R)-3,5-dimethylpiperazin-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 OJMCEDPZTBVMKX-IYBDPMFKSA-N. The full InChI is InChI=1S/C25H25FN8S/c1-15-11-33(12-16(2)29-15)20-6-17-7-21(4-5-23(17)27-10-20)35-25-31-30-24-22(26)8-18(14-34(24)25)19-9-28-32(3)13-19/h4-10,13-16,29H,11-12H2,1-3H3/t15-,16+.
What are the key properties of 3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline?
3-[(3S,5R)-3,5-dimethylpiperazin-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 488.60 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,5R)-3,5-dimethylpiperazin-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 71535829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).