4-[6-[1-[7-[[1-[[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-1-methylindazol-3-yl]-N-methyl-5-oxopentanamide

C56H62F2N10O3 — CID 171083812

About 4-[6-[1-[7-[[1-[[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-1-methylindazol-3-yl]-N-methyl-5-oxopentanamide

4-[6-[1-[7-[[1-[[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-1-methylindazol-3-yl]-N-methyl-5-oxopentanamide (PubChem CID 171083812) has the molecular formula C56H62F2N10O3 and a molecular weight of 961.17 g/mol. Its IUPAC name is 4-[6-[1-[7-[[1-[[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-1-methylindazol-3-yl]-N-methyl-5-oxopentanamide.

Molecular Properties

• Compound Name: 4-[6-[1-[7-[[1-[[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-1-methylindazol-3-yl]-N-methyl-5-oxopentanamide
• PubChem CID: 171083812
• Molecular Formula: C56H62F2N10O3
• Molecular Weight: 961.17 g/mol
• Exact Mass: 960.50
• IUPAC Name: 4-[6-[1-[7-[[1-[[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-1-methylindazol-3-yl]-N-methyl-5-oxopentanamide
• SMILES: C#Cc1c(F)ccc2cccc(-c3ncc4c(N5CC6CC(C5)N6)nc(OCC5(CN6CCC7(CC6)CC(N6CCC(c8ccc9c(C(C=O)CCC(=O)NC)nn(C)c9c8)CC6)C7)CC5)nc4c3F)c12
• InChI: InChI=1S/C56H62F2N10O3/c1-4-41-45(57)12-9-35-6-5-7-43(48(35)41)51-49(58)52-44(28-60-51)53(68-29-38-25-39(30-68)61-38)63-54(62-52)71-33-56(16-17-56)32-66-22-18-55(19-23-66)26-40(27-55)67-20-14-34(15-21-67)36-8-11-42-46(24-36)65(3)64-50(42)37(31-69)10-13-47(70)59-2/h1,5-9,11-12,24,28,31,34,37-40,61H,10,13-23,25-27,29-30,32-33H2,2-3H3,(H,59,70)
• InChIKey: WVSQIEVHZBVILV-UHFFFAOYSA-N
• XLogP: 7.63
• TPSA: 133.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	961.17
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[6-[1-[7-[[1-[[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-1-methylindazol-3-yl]-N-methyl-5-oxopentanamide?

The IUPAC name of 4-[6-[1-[7-[[1-[[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-1-methylindazol-3-yl]-N-methyl-5-oxopentanamide (CID 171083812) is 4-[6-[1-[7-[[1-[[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-1-methylindazol-3-yl]-N-methyl-5-oxopentanamide.

What is the SMILES notation for 4-[6-[1-[7-[[1-[[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-1-methylindazol-3-yl]-N-methyl-5-oxopentanamide?

The canonical SMILES for 4-[6-[1-[7-[[1-[[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-1-methylindazol-3-yl]-N-methyl-5-oxopentanamide is C#Cc1c(F)ccc2cccc(-c3ncc4c(N5CC6CC(C5)N6)nc(OCC5(CN6CCC7(CC6)CC(N6CCC(c8ccc9c(C(C=O)CCC(=O)NC)nn(C)c9c8)CC6)C7)CC5)nc4c3F)c12.

What is the InChIKey of 4-[6-[1-[7-[[1-[[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-1-methylindazol-3-yl]-N-methyl-5-oxopentanamide?

The InChIKey is WVSQIEVHZBVILV-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H62F2N10O3/c1-4-41-45(57)12-9-35-6-5-7-43(48(35)41)51-49(58)52-44(28-60-51)53(68-29-38-25-39(30-68)61-38)63-54(62-52)71-33-56(16-17-56)32-66-22-18-55(19-23-66)26-40(27-55)67-20-14-34(15-21-67)36-8-11-42-46(24-36)65(3)64-50(42)37(31-69)10-13-47(70)59-2/h1,5-9,11-12,24,28,31,34,37-40,61H,10,13-23,25-27,29-30,32-33H2,2-3H3,(H,59,70).

What are the key properties of 4-[6-[1-[7-[[1-[[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-1-methylindazol-3-yl]-N-methyl-5-oxopentanamide?

4-[6-[1-[7-[[1-[[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-1-methylindazol-3-yl]-N-methyl-5-oxopentanamide has a molecular weight of 961.17 g/mol, XLogP of 7.63, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[1-[7-[[1-[[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-1-methylindazol-3-yl]-N-methyl-5-oxopentanamide is sourced from PubChem (CID 171083812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).