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

C48H38ClFN16O2S2 — CID 157223823

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

4-chloro-6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-(1-methylpyrazol-4-yl)quinoline;4-methoxy-6-[[8-methoxy-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-(1-methylpyrazol-4-yl)quinoline (PubChem CID 157223823) has the molecular formula C48H38ClFN16O2S2 and a molecular weight of 989.53 g/mol. Its IUPAC name is 4-chloro-6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-(1-methylpyrazol-4-yl)quinoline;4-methoxy-6-[[8-methoxy-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-(1-methylpyrazol-4-yl)quinoline.

Molecular Properties

• Compound Name: 4-chloro-6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-(1-methylpyrazol-4-yl)quinoline;4-methoxy-6-[[8-methoxy-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-(1-methylpyrazol-4-yl)quinoline
• PubChem CID: 157223823
• Molecular Formula: C48H38ClFN16O2S2
• Molecular Weight: 989.53 g/mol
• Exact Mass: 988.25
• IUPAC Name: 4-chloro-6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-(1-methylpyrazol-4-yl)quinoline;4-methoxy-6-[[8-methoxy-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-(1-methylpyrazol-4-yl)quinoline
• SMILES: COc1c(-c2cnn(C)c2)cnc2ccc(Sc3nnc4c(OC)cc(-c5cnn(C)c5)cn34)cc12.Cn1cc(-c2cc(F)c3nnc(Sc4ccc5ncc(-c6cnn(C)c6)c(Cl)c5c4)n3c2)cn1
• InChI: InChI=1S/C25H22N8O2S.C23H16ClFN8S/c1-31-12-16(9-27-31)15-7-22(34-3)24-29-30-25(33(24)14-15)36-18-5-6-21-19(8-18)23(35-4)20(11-26-21)17-10-28-32(2)13-17;1-31-10-14(7-27-31)13-5-19(25)22-29-30-23(33(22)12-13)34-16-3-4-20-17(6-16)21(24)18(9-26-20)15-8-28-32(2)11-15/h5-14H,1-4H3;3-12H,1-2H3
• InChIKey: ATHPRAHEHGHMIC-UHFFFAOYSA-N
• XLogP: 9.27
• TPSA: 175.90 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 10
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	989.53
LogP ≤ 5	9.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-(1-methylpyrazol-4-yl)quinoline;4-methoxy-6-[[8-methoxy-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-(1-methylpyrazol-4-yl)quinoline?

The IUPAC name of 4-chloro-6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-(1-methylpyrazol-4-yl)quinoline;4-methoxy-6-[[8-methoxy-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-(1-methylpyrazol-4-yl)quinoline (CID 157223823) is 4-chloro-6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-(1-methylpyrazol-4-yl)quinoline;4-methoxy-6-[[8-methoxy-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-(1-methylpyrazol-4-yl)quinoline.

What is the SMILES notation for 4-chloro-6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-(1-methylpyrazol-4-yl)quinoline;4-methoxy-6-[[8-methoxy-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-(1-methylpyrazol-4-yl)quinoline?

The canonical SMILES for 4-chloro-6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-(1-methylpyrazol-4-yl)quinoline;4-methoxy-6-[[8-methoxy-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-(1-methylpyrazol-4-yl)quinoline is COc1c(-c2cnn(C)c2)cnc2ccc(Sc3nnc4c(OC)cc(-c5cnn(C)c5)cn34)cc12.Cn1cc(-c2cc(F)c3nnc(Sc4ccc5ncc(-c6cnn(C)c6)c(Cl)c5c4)n3c2)cn1.

What is the InChIKey of 4-chloro-6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-(1-methylpyrazol-4-yl)quinoline;4-methoxy-6-[[8-methoxy-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-(1-methylpyrazol-4-yl)quinoline?

The InChIKey is ATHPRAHEHGHMIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N8O2S.C23H16ClFN8S/c1-31-12-16(9-27-31)15-7-22(34-3)24-29-30-25(33(24)14-15)36-18-5-6-21-19(8-18)23(35-4)20(11-26-21)17-10-28-32(2)13-17;1-31-10-14(7-27-31)13-5-19(25)22-29-30-23(33(22)12-13)34-16-3-4-20-17(6-16)21(24)18(9-26-20)15-8-28-32(2)11-15/h5-14H,1-4H3;3-12H,1-2H3.

What are the key properties of 4-chloro-6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-(1-methylpyrazol-4-yl)quinoline;4-methoxy-6-[[8-methoxy-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-(1-methylpyrazol-4-yl)quinoline?

4-chloro-6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-(1-methylpyrazol-4-yl)quinoline;4-methoxy-6-[[8-methoxy-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-(1-methylpyrazol-4-yl)quinoline has a molecular weight of 989.53 g/mol, XLogP of 9.27, 10 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-(1-methylpyrazol-4-yl)quinoline;4-methoxy-6-[[8-methoxy-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-(1-methylpyrazol-4-yl)quinoline is sourced from PubChem (CID 157223823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).