3-(3-ethylpyrrolidin-1-yl)-6-[[6-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline;1-[6-[[6-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]pyrrolidin-3-amine

C48H47N15S2 — CID 157314361

About 3-(3-ethylpyrrolidin-1-yl)-6-[[6-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline;1-[6-[[6-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]pyrrolidin-3-amine

3-(3-ethylpyrrolidin-1-yl)-6-[[6-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline;1-[6-[[6-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]pyrrolidin-3-amine (PubChem CID 157314361) has the molecular formula C48H47N15S2 and a molecular weight of 898.14 g/mol. Its IUPAC name is 3-(3-ethylpyrrolidin-1-yl)-6-[[6-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline;1-[6-[[6-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]pyrrolidin-3-amine.

Molecular Properties

• Compound Name: 3-(3-ethylpyrrolidin-1-yl)-6-[[6-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline;1-[6-[[6-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]pyrrolidin-3-amine
• PubChem CID: 157314361
• Molecular Formula: C48H47N15S2
• Molecular Weight: 898.14 g/mol
• Exact Mass: 897.36
• IUPAC Name: 3-(3-ethylpyrrolidin-1-yl)-6-[[6-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline;1-[6-[[6-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]pyrrolidin-3-amine
• SMILES: CCC1CCN(c2cnc3ccc(Sc4nnc5ccc(-c6ccn(C)n6)cn45)cc3c2)C1.Cn1ccc(-c2ccc3nnc(Sc4ccc5ncc(N6CCC(N)C6)cc5c4)n3c2)n1
• InChI: InChI=1S/C25H25N7S.C23H22N8S/c1-3-17-8-11-31(15-17)20-12-19-13-21(5-6-22(19)26-14-20)33-25-28-27-24-7-4-18(16-32(24)25)23-9-10-30(2)29-23;1-29-8-7-21(28-29)15-2-5-22-26-27-23(31(22)13-15)32-19-3-4-20-16(11-19)10-18(12-25-20)30-9-6-17(24)14-30/h4-7,9-10,12-14,16-17H,3,8,11,15H2,1-2H3;2-5,7-8,10-13,17H,6,9,14,24H2,1H3
• InChIKey: BDKLFPYECUTVSP-UHFFFAOYSA-N
• XLogP: 8.43
• TPSA: 154.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 9
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	898.14
LogP ≤ 5	8.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethylpyrrolidin-1-yl)-6-[[6-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline;1-[6-[[6-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]pyrrolidin-3-amine?

The IUPAC name of 3-(3-ethylpyrrolidin-1-yl)-6-[[6-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline;1-[6-[[6-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]pyrrolidin-3-amine (CID 157314361) is 3-(3-ethylpyrrolidin-1-yl)-6-[[6-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline;1-[6-[[6-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]pyrrolidin-3-amine.

What is the SMILES notation for 3-(3-ethylpyrrolidin-1-yl)-6-[[6-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline;1-[6-[[6-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]pyrrolidin-3-amine?

The canonical SMILES for 3-(3-ethylpyrrolidin-1-yl)-6-[[6-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline;1-[6-[[6-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]pyrrolidin-3-amine is CCC1CCN(c2cnc3ccc(Sc4nnc5ccc(-c6ccn(C)n6)cn45)cc3c2)C1.Cn1ccc(-c2ccc3nnc(Sc4ccc5ncc(N6CCC(N)C6)cc5c4)n3c2)n1.

What is the InChIKey of 3-(3-ethylpyrrolidin-1-yl)-6-[[6-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline;1-[6-[[6-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]pyrrolidin-3-amine?

The InChIKey is BDKLFPYECUTVSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7S.C23H22N8S/c1-3-17-8-11-31(15-17)20-12-19-13-21(5-6-22(19)26-14-20)33-25-28-27-24-7-4-18(16-32(24)25)23-9-10-30(2)29-23;1-29-8-7-21(28-29)15-2-5-22-26-27-23(31(22)13-15)32-19-3-4-20-16(11-19)10-18(12-25-20)30-9-6-17(24)14-30/h4-7,9-10,12-14,16-17H,3,8,11,15H2,1-2H3;2-5,7-8,10-13,17H,6,9,14,24H2,1H3.

What are the key properties of 3-(3-ethylpyrrolidin-1-yl)-6-[[6-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline;1-[6-[[6-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]pyrrolidin-3-amine?

3-(3-ethylpyrrolidin-1-yl)-6-[[6-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline;1-[6-[[6-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]pyrrolidin-3-amine has a molecular weight of 898.14 g/mol, XLogP of 8.43, 9 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-ethylpyrrolidin-1-yl)-6-[[6-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline;1-[6-[[6-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]pyrrolidin-3-amine is sourced from PubChem (CID 157314361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).