6-[[5-[1-(2-fluoroethyl)pyrazol-4-yl]triazolo[4,5-b]pyridin-3-yl]methyl]quinoline;[4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]thiophen-2-yl]methanol

C₄₀H₃₁FN₁₂OS — CID 158211275

About 6-[[5-[1-(2-fluoroethyl)pyrazol-4-yl]triazolo[4,5-b]pyridin-3-yl]methyl]quinoline;[4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]thiophen-2-yl]methanol

6-[[5-[1-(2-fluoroethyl)pyrazol-4-yl]triazolo[4,5-b]pyridin-3-yl]methyl]quinoline;[4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]thiophen-2-yl]methanol (PubChem CID 158211275) has the molecular formula C₄₀H₃₁FN₁₂OS and a molecular weight of 746.84 g/mol. Its IUPAC name is 6-[[5-[1-(2-fluoroethyl)pyrazol-4-yl]triazolo[4,5-b]pyridin-3-yl]methyl]quinoline;[4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]thiophen-2-yl]methanol.

Molecular Properties

• Compound Name: 6-[[5-[1-(2-fluoroethyl)pyrazol-4-yl]triazolo[4,5-b]pyridin-3-yl]methyl]quinoline;[4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]thiophen-2-yl]methanol
• PubChem CID: 158211275
• Molecular Formula: C₄₀H₃₁FN₁₂OS
• Molecular Weight: 746.84 g/mol
• Exact Mass: 746.24
• IUPAC Name: 6-[[5-[1-(2-fluoroethyl)pyrazol-4-yl]triazolo[4,5-b]pyridin-3-yl]methyl]quinoline;[4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]thiophen-2-yl]methanol
• SMILES: FCCn1cc(-c2ccc3nnn(Cc4ccc5ncccc5c4)c3n2)cn1.OCc1cc(-c2ccc3nnn(Cc4ccc5ncccc5c4)c3n2)cs1
• InChI: InChI=1S/C20H16FN7.C20H15N5OS/c21-7-9-27-13-16(11-23-27)18-5-6-19-20(24-18)28(26-25-19)12-14-3-4-17-15(10-14)2-1-8-22-17;26-11-16-9-15(12-27-16)18-5-6-19-20(22-18)25(24-23-19)10-13-3-4-17-14(8-13)2-1-7-21-17/h1-6,8,10-11,13H,7,9,12H2;1-9,12,26H,10-11H2
• InChIKey: GCCKPJRZENKDQI-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 151.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	746.84
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 6-[[5-[1-(2-fluoroethyl)pyrazol-4-yl]triazolo[4,5-b]pyridin-3-yl]methyl]quinoline;[4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]thiophen-2-yl]methanol?

The IUPAC name of 6-[[5-[1-(2-fluoroethyl)pyrazol-4-yl]triazolo[4,5-b]pyridin-3-yl]methyl]quinoline;[4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]thiophen-2-yl]methanol (CID 158211275) is 6-[[5-[1-(2-fluoroethyl)pyrazol-4-yl]triazolo[4,5-b]pyridin-3-yl]methyl]quinoline;[4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]thiophen-2-yl]methanol.

What is the SMILES notation for 6-[[5-[1-(2-fluoroethyl)pyrazol-4-yl]triazolo[4,5-b]pyridin-3-yl]methyl]quinoline;[4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]thiophen-2-yl]methanol?

The canonical SMILES for 6-[[5-[1-(2-fluoroethyl)pyrazol-4-yl]triazolo[4,5-b]pyridin-3-yl]methyl]quinoline;[4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]thiophen-2-yl]methanol is FCCn1cc(-c2ccc3nnn(Cc4ccc5ncccc5c4)c3n2)cn1.OCc1cc(-c2ccc3nnn(Cc4ccc5ncccc5c4)c3n2)cs1.

What is the InChIKey of 6-[[5-[1-(2-fluoroethyl)pyrazol-4-yl]triazolo[4,5-b]pyridin-3-yl]methyl]quinoline;[4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]thiophen-2-yl]methanol?

The InChIKey is GCCKPJRZENKDQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN7.C20H15N5OS/c21-7-9-27-13-16(11-23-27)18-5-6-19-20(24-18)28(26-25-19)12-14-3-4-17-15(10-14)2-1-8-22-17;26-11-16-9-15(12-27-16)18-5-6-19-20(22-18)25(24-23-19)10-13-3-4-17-14(8-13)2-1-7-21-17/h1-6,8,10-11,13H,7,9,12H2;1-9,12,26H,10-11H2.

What are the key properties of 6-[[5-[1-(2-fluoroethyl)pyrazol-4-yl]triazolo[4,5-b]pyridin-3-yl]methyl]quinoline;[4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]thiophen-2-yl]methanol?

6-[[5-[1-(2-fluoroethyl)pyrazol-4-yl]triazolo[4,5-b]pyridin-3-yl]methyl]quinoline;[4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]thiophen-2-yl]methanol has a molecular weight of 746.84 g/mol, XLogP of 6.90, 9 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[5-[1-(2-fluoroethyl)pyrazol-4-yl]triazolo[4,5-b]pyridin-3-yl]methyl]quinoline;[4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]thiophen-2-yl]methanol is sourced from PubChem (CID 158211275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158211275 — identifiers, structure, computed properties (public domain)

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