2-cyclopropyl-8-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-[1,3]thiazolo[4,5-c]quinoline;3-methyl-8-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-[1,3]oxazolo[4,5-c]quinolin-2-one;9-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3,4-dihydro-2H-pyrano[3,2-c]quinoline

C66H49FN20O3S4 — CID 158716680

About 2-cyclopropyl-8-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-[1,3]thiazolo[4,5-c]quinoline;3-methyl-8-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-[1,3]oxazolo[4,5-c]quinolin-2-one;9-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3,4-dihydro-2H-pyrano[3,2-c]quinoline

2-cyclopropyl-8-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-[1,3]thiazolo[4,5-c]quinoline;3-methyl-8-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-[1,3]oxazolo[4,5-c]quinolin-2-one;9-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3,4-dihydro-2H-pyrano[3,2-c]quinoline (PubChem CID 158716680) has the molecular formula C66H49FN20O3S4 and a molecular weight of 1317.52 g/mol. Its IUPAC name is 2-cyclopropyl-8-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-[1,3]thiazolo[4,5-c]quinoline;3-methyl-8-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-[1,3]oxazolo[4,5-c]quinolin-2-one;9-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3,4-dihydro-2H-pyrano[3,2-c]quinoline.

Molecular Properties

• Compound Name: 2-cyclopropyl-8-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-[1,3]thiazolo[4,5-c]quinoline;3-methyl-8-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-[1,3]oxazolo[4,5-c]quinolin-2-one;9-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3,4-dihydro-2H-pyrano[3,2-c]quinoline
• PubChem CID: 158716680
• Molecular Formula: C66H49FN20O3S4
• Molecular Weight: 1317.52 g/mol
• Exact Mass: 1316.32
• IUPAC Name: 2-cyclopropyl-8-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-[1,3]thiazolo[4,5-c]quinoline;3-methyl-8-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-[1,3]oxazolo[4,5-c]quinolin-2-one;9-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3,4-dihydro-2H-pyrano[3,2-c]quinoline
• SMILES: Cn1cc(-c2cc(F)c3nnc(Sc4ccc5ncc6nc(C7CC7)sc6c5c4)n3c2)cn1.Cn1cc(-c2ccc3nnc(Sc4ccc5ncc6c(c5c4)OCCC6)n3c2)cn1.Cn1cc(-c2ccc3nnc(Sc4ccc5ncc6c(oc(=O)n6C)c5c4)n3c2)cn1
• InChI: InChI=1S/C23H16FN7S2.C22H18N6OS.C21H15N7O2S/c1-30-10-14(8-26-30)13-6-17(24)21-28-29-23(31(21)11-13)32-15-4-5-18-16(7-15)20-19(9-25-18)27-22(33-20)12-2-3-12;1-27-12-16(11-24-27)15-4-7-20-25-26-22(28(20)13-15)30-17-5-6-19-18(9-17)21-14(10-23-19)3-2-8-29-21;1-26-10-13(8-23-26)12-3-6-18-24-25-20(28(18)11-12)31-14-4-5-16-15(7-14)19-17(9-22-16)27(2)21(29)30-19/h4-12H,2-3H2,1H3;4-7,9-13H,2-3,8H2,1H3;3-11H,1-2H3
• InChIKey: IJJZKVWHZXPHIA-UHFFFAOYSA-N
• XLogP: 12.88
• TPSA: 239.96 Ų
• H-Bond Acceptors: 27
• Rotatable Bonds: 10
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1317.52
LogP ≤ 5	12.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-8-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-[1,3]thiazolo[4,5-c]quinoline;3-methyl-8-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-[1,3]oxazolo[4,5-c]quinolin-2-one;9-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3,4-dihydro-2H-pyrano[3,2-c]quinoline?

The IUPAC name of 2-cyclopropyl-8-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-[1,3]thiazolo[4,5-c]quinoline;3-methyl-8-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-[1,3]oxazolo[4,5-c]quinolin-2-one;9-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3,4-dihydro-2H-pyrano[3,2-c]quinoline (CID 158716680) is 2-cyclopropyl-8-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-[1,3]thiazolo[4,5-c]quinoline;3-methyl-8-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-[1,3]oxazolo[4,5-c]quinolin-2-one;9-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3,4-dihydro-2H-pyrano[3,2-c]quinoline.

What is the SMILES notation for 2-cyclopropyl-8-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-[1,3]thiazolo[4,5-c]quinoline;3-methyl-8-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-[1,3]oxazolo[4,5-c]quinolin-2-one;9-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3,4-dihydro-2H-pyrano[3,2-c]quinoline?

The canonical SMILES for 2-cyclopropyl-8-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-[1,3]thiazolo[4,5-c]quinoline;3-methyl-8-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-[1,3]oxazolo[4,5-c]quinolin-2-one;9-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3,4-dihydro-2H-pyrano[3,2-c]quinoline is Cn1cc(-c2cc(F)c3nnc(Sc4ccc5ncc6nc(C7CC7)sc6c5c4)n3c2)cn1.Cn1cc(-c2ccc3nnc(Sc4ccc5ncc6c(c5c4)OCCC6)n3c2)cn1.Cn1cc(-c2ccc3nnc(Sc4ccc5ncc6c(oc(=O)n6C)c5c4)n3c2)cn1.

What is the InChIKey of 2-cyclopropyl-8-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-[1,3]thiazolo[4,5-c]quinoline;3-methyl-8-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-[1,3]oxazolo[4,5-c]quinolin-2-one;9-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3,4-dihydro-2H-pyrano[3,2-c]quinoline?

The InChIKey is IJJZKVWHZXPHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16FN7S2.C22H18N6OS.C21H15N7O2S/c1-30-10-14(8-26-30)13-6-17(24)21-28-29-23(31(21)11-13)32-15-4-5-18-16(7-15)20-19(9-25-18)27-22(33-20)12-2-3-12;1-27-12-16(11-24-27)15-4-7-20-25-26-22(28(20)13-15)30-17-5-6-19-18(9-17)21-14(10-23-19)3-2-8-29-21;1-26-10-13(8-23-26)12-3-6-18-24-25-20(28(18)11-12)31-14-4-5-16-15(7-14)19-17(9-22-16)27(2)21(29)30-19/h4-12H,2-3H2,1H3;4-7,9-13H,2-3,8H2,1H3;3-11H,1-2H3.

What are the key properties of 2-cyclopropyl-8-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-[1,3]thiazolo[4,5-c]quinoline;3-methyl-8-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-[1,3]oxazolo[4,5-c]quinolin-2-one;9-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3,4-dihydro-2H-pyrano[3,2-c]quinoline?

2-cyclopropyl-8-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-[1,3]thiazolo[4,5-c]quinoline;3-methyl-8-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-[1,3]oxazolo[4,5-c]quinolin-2-one;9-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3,4-dihydro-2H-pyrano[3,2-c]quinoline has a molecular weight of 1317.52 g/mol, XLogP of 12.88, 10 rotatable bonds, 0 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclopropyl-8-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-[1,3]thiazolo[4,5-c]quinoline;3-methyl-8-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-[1,3]oxazolo[4,5-c]quinolin-2-one;9-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3,4-dihydro-2H-pyrano[3,2-c]quinoline is sourced from PubChem (CID 158716680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).