5-[6-[1-[1-[1-[3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxypropyl]piperidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-1-methylindazol-3-yl]-6-hydroxypiperidin-2-one

C57H65F2N11O5 — CID 170278823

About 5-[6-[1-[1-[1-[3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxypropyl]piperidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-1-methylindazol-3-yl]-6-hydroxypiperidin-2-one

5-[6-[1-[1-[1-[3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxypropyl]piperidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-1-methylindazol-3-yl]-6-hydroxypiperidin-2-one (PubChem CID 170278823) has the molecular formula C57H65F2N11O5 and a molecular weight of 1022.21 g/mol. Its IUPAC name is 5-[6-[1-[1-[1-[3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxypropyl]piperidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-1-methylindazol-3-yl]-6-hydroxypiperidin-2-one.

Molecular Properties

• Compound Name: 5-[6-[1-[1-[1-[3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxypropyl]piperidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-1-methylindazol-3-yl]-6-hydroxypiperidin-2-one
• PubChem CID: 170278823
• Molecular Formula: C57H65F2N11O5
• Molecular Weight: 1022.21 g/mol
• Exact Mass: 1021.51
• IUPAC Name: 5-[6-[1-[1-[1-[3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxypropyl]piperidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-1-methylindazol-3-yl]-6-hydroxypiperidin-2-one
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCCCN5CCC(C(=O)N6CCC(N7CCC(c8ccc9c(C%10CCC(=O)NC%10O)nn(C)c9c8)CC7)CC6)CC5)nc4c3F)c12
• InChI: InChI=1S/C57H65F2N11O5/c1-3-41-46(58)11-6-36-27-40(71)29-44(49(36)41)52-50(59)53-45(30-60-52)54(70-31-37-7-8-38(32-70)61-37)64-57(63-53)75-26-4-19-67-20-13-34(14-21-67)56(74)69-24-17-39(18-25-69)68-22-15-33(16-23-68)35-5-9-42-47(28-35)66(2)65-51(42)43-10-12-48(72)62-55(43)73/h1,5-6,9,11,27-30,33-34,37-39,43,55,61,71,73H,4,7-8,10,12-26,31-32H2,2H3,(H,62,72)
• InChIKey: WSDFQQHPGYTOPU-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 177.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1022.21
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[6-[1-[1-[1-[3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxypropyl]piperidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-1-methylindazol-3-yl]-6-hydroxypiperidin-2-one?

The IUPAC name of 5-[6-[1-[1-[1-[3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxypropyl]piperidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-1-methylindazol-3-yl]-6-hydroxypiperidin-2-one (CID 170278823) is 5-[6-[1-[1-[1-[3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxypropyl]piperidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-1-methylindazol-3-yl]-6-hydroxypiperidin-2-one.

What is the SMILES notation for 5-[6-[1-[1-[1-[3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxypropyl]piperidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-1-methylindazol-3-yl]-6-hydroxypiperidin-2-one?

The canonical SMILES for 5-[6-[1-[1-[1-[3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxypropyl]piperidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-1-methylindazol-3-yl]-6-hydroxypiperidin-2-one is C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCCCN5CCC(C(=O)N6CCC(N7CCC(c8ccc9c(C%10CCC(=O)NC%10O)nn(C)c9c8)CC7)CC6)CC5)nc4c3F)c12.

What is the InChIKey of 5-[6-[1-[1-[1-[3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxypropyl]piperidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-1-methylindazol-3-yl]-6-hydroxypiperidin-2-one?

The InChIKey is WSDFQQHPGYTOPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H65F2N11O5/c1-3-41-46(58)11-6-36-27-40(71)29-44(49(36)41)52-50(59)53-45(30-60-52)54(70-31-37-7-8-38(32-70)61-37)64-57(63-53)75-26-4-19-67-20-13-34(14-21-67)56(74)69-24-17-39(18-25-69)68-22-15-33(16-23-68)35-5-9-42-47(28-35)66(2)65-51(42)43-10-12-48(72)62-55(43)73/h1,5-6,9,11,27-30,33-34,37-39,43,55,61,71,73H,4,7-8,10,12-26,31-32H2,2H3,(H,62,72).

What are the key properties of 5-[6-[1-[1-[1-[3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxypropyl]piperidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-1-methylindazol-3-yl]-6-hydroxypiperidin-2-one?

5-[6-[1-[1-[1-[3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxypropyl]piperidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-1-methylindazol-3-yl]-6-hydroxypiperidin-2-one has a molecular weight of 1022.21 g/mol, XLogP of 6.30, 11 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-[1-[1-[1-[3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxypropyl]piperidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-1-methylindazol-3-yl]-6-hydroxypiperidin-2-one is sourced from PubChem (CID 170278823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).