Tert-butyl 4-[4-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate;6-[difluoro-[6-(1-piperidin-4-ylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline;methane

C₅₁H₅₄F₄N₁₈O₂ — CID 159036506

About Tert-butyl 4-[4-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate;6-[difluoro-[6-(1-piperidin-4-ylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline;methane

Tert-butyl 4-[4-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate;6-[difluoro-[6-(1-piperidin-4-ylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline;methane (PubChem CID 159036506) has the molecular formula C₅₁H₅₄F₄N₁₈O₂ and a molecular weight of 1027.11 g/mol. Its IUPAC name is tert-butyl 4-[4-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate;6-[difluoro-[6-(1-piperidin-4-ylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline;methane.

Molecular Properties

• Compound Name: Tert-butyl 4-[4-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate;6-[difluoro-[6-(1-piperidin-4-ylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline;methane
• PubChem CID: 159036506
• Molecular Formula: C₅₁H₅₄F₄N₁₈O₂
• Molecular Weight: 1027.11 g/mol
• Exact Mass: 1026.46
• IUPAC Name: tert-butyl 4-[4-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate;6-[difluoro-[6-(1-piperidin-4-ylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline;methane
• SMILES: C.C.CC(C)(C)OC(=O)N1CCC(n2cc(-c3cnc4nnc(C(F)(F)c5ccc6ncccc6c5)n4n3)cn2)CC1.FC(F)(c1ccc2ncccc2c1)c1nnc2ncc(-c3cnn(C4CCNCC4)c3)nn12
• InChI: InChI=1S/C27H27F2N9O2.C22H19F2N9.2CH4/c1-26(2,3)40-25(39)36-11-8-20(9-12-36)37-16-18(14-32-37)22-15-31-24-34-33-23(38(24)35-22)27(28,29)19-6-7-21-17(13-19)5-4-10-30-21;23-22(24,16-3-4-18-14(10-16)2-1-7-26-18)20-29-30-21-27-12-19(31-33(20)21)15-11-28-32(13-15)17-5-8-25-9-6-17;;/h4-7,10,13-16,20H,8-9,11-12H2,1-3H3;1-4,7,10-13,17,25H,5-6,8-9H2;2*1H4
• InChIKey: JVNFDPYWKPAHDW-UHFFFAOYSA-N
• XLogP: 8.91
• TPSA: 214.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 8
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1027.11
LogP ≤ 5	8.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of Tert-butyl 4-[4-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate;6-[difluoro-[6-(1-piperidin-4-ylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline;methane?

The IUPAC name of Tert-butyl 4-[4-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate;6-[difluoro-[6-(1-piperidin-4-ylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline;methane (CID 159036506) is tert-butyl 4-[4-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate;6-[difluoro-[6-(1-piperidin-4-ylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline;methane.

What is the SMILES notation for Tert-butyl 4-[4-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate;6-[difluoro-[6-(1-piperidin-4-ylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline;methane?

The canonical SMILES for Tert-butyl 4-[4-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate;6-[difluoro-[6-(1-piperidin-4-ylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline;methane is C.C.CC(C)(C)OC(=O)N1CCC(n2cc(-c3cnc4nnc(C(F)(F)c5ccc6ncccc6c5)n4n3)cn2)CC1.FC(F)(c1ccc2ncccc2c1)c1nnc2ncc(-c3cnn(C4CCNCC4)c3)nn12.

What is the InChIKey of Tert-butyl 4-[4-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate;6-[difluoro-[6-(1-piperidin-4-ylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline;methane?

The InChIKey is JVNFDPYWKPAHDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N9O2.C22H19F2N9.2CH4/c1-26(2,3)40-25(39)36-11-8-20(9-12-36)37-16-18(14-32-37)22-15-31-24-34-33-23(38(24)35-22)27(28,29)19-6-7-21-17(13-19)5-4-10-30-21;23-22(24,16-3-4-18-14(10-16)2-1-7-26-18)20-29-30-21-27-12-19(31-33(20)21)15-11-28-32(13-15)17-5-8-25-9-6-17;;/h4-7,10,13-16,20H,8-9,11-12H2,1-3H3;1-4,7,10-13,17,25H,5-6,8-9H2;2*1H4.

What are the key properties of Tert-butyl 4-[4-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate;6-[difluoro-[6-(1-piperidin-4-ylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline;methane?

Tert-butyl 4-[4-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate;6-[difluoro-[6-(1-piperidin-4-ylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline;methane has a molecular weight of 1027.11 g/mol, XLogP of 8.91, 8 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl 4-[4-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate;6-[difluoro-[6-(1-piperidin-4-ylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline;methane is sourced from PubChem (CID 159036506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159036506 — identifiers, structure, computed properties (public domain)

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