3-[4-[1-[[7-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-2-fluoro-7-azaspiro[3.5]nonan-2-yl]methyl]piperidin-4-yl]-2,6-difluoroanilino]piperidine-2,6-dione

C55H63F5N8O5 — CID 171658170

About 3-[4-[1-[[7-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-2-fluoro-7-azaspiro[3.5]nonan-2-yl]methyl]piperidin-4-yl]-2,6-difluoroanilino]piperidine-2,6-dione

3-[4-[1-[[7-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-2-fluoro-7-azaspiro[3.5]nonan-2-yl]methyl]piperidin-4-yl]-2,6-difluoroanilino]piperidine-2,6-dione (PubChem CID 171658170) has the molecular formula C55H63F5N8O5 and a molecular weight of 1011.15 g/mol. Its IUPAC name is 3-[4-[1-[[7-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-2-fluoro-7-azaspiro[3.5]nonan-2-yl]methyl]piperidin-4-yl]-2,6-difluoroanilino]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[1-[[7-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-2-fluoro-7-azaspiro[3.5]nonan-2-yl]methyl]piperidin-4-yl]-2,6-difluoroanilino]piperidine-2,6-dione
• PubChem CID: 171658170
• Molecular Formula: C55H63F5N8O5
• Molecular Weight: 1011.15 g/mol
• Exact Mass: 1010.48
• IUPAC Name: 3-[4-[1-[[7-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-2-fluoro-7-azaspiro[3.5]nonan-2-yl]methyl]piperidin-4-yl]-2,6-difluoroanilino]piperidine-2,6-dione
• SMILES: CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCC[C@@](C)(O)C5)nc(OCC5(CN6CCC7(CC6)CC(F)(CN6CCC(c8cc(F)c(NC9CCC(=O)NC9=O)c(F)c8)CC6)C7)CC5)nc4c3F)c12
• InChI: InChI=1S/C55H63F5N8O5/c1-3-36-39(56)6-5-33-21-35(69)24-37(44(33)36)46-45(59)47-38(25-61-46)49(68-16-4-11-52(2,72)28-68)65-51(64-47)73-31-54(12-13-54)29-67-19-14-53(15-20-67)26-55(60,27-53)30-66-17-9-32(10-18-66)34-22-40(57)48(41(58)23-34)62-42-7-8-43(70)63-50(42)71/h5-6,21-25,32,42,62,69,72H,3-4,7-20,26-31H2,1-2H3,(H,63,70,71)/t42?,52-/m1/s1
• InChIKey: ZOXCHBPALCKVGZ-WCAHNEMGSA-N
• XLogP: 8.86
• TPSA: 156.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1011.15
LogP ≤ 5	8.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-[[7-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-2-fluoro-7-azaspiro[3.5]nonan-2-yl]methyl]piperidin-4-yl]-2,6-difluoroanilino]piperidine-2,6-dione?

The IUPAC name of 3-[4-[1-[[7-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-2-fluoro-7-azaspiro[3.5]nonan-2-yl]methyl]piperidin-4-yl]-2,6-difluoroanilino]piperidine-2,6-dione (CID 171658170) is 3-[4-[1-[[7-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-2-fluoro-7-azaspiro[3.5]nonan-2-yl]methyl]piperidin-4-yl]-2,6-difluoroanilino]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[1-[[7-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-2-fluoro-7-azaspiro[3.5]nonan-2-yl]methyl]piperidin-4-yl]-2,6-difluoroanilino]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[1-[[7-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-2-fluoro-7-azaspiro[3.5]nonan-2-yl]methyl]piperidin-4-yl]-2,6-difluoroanilino]piperidine-2,6-dione is CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCC[C@@](C)(O)C5)nc(OCC5(CN6CCC7(CC6)CC(F)(CN6CCC(c8cc(F)c(NC9CCC(=O)NC9=O)c(F)c8)CC6)C7)CC5)nc4c3F)c12.

What is the InChIKey of 3-[4-[1-[[7-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-2-fluoro-7-azaspiro[3.5]nonan-2-yl]methyl]piperidin-4-yl]-2,6-difluoroanilino]piperidine-2,6-dione?

The InChIKey is ZOXCHBPALCKVGZ-WCAHNEMGSA-N. The full InChI is InChI=1S/C55H63F5N8O5/c1-3-36-39(56)6-5-33-21-35(69)24-37(44(33)36)46-45(59)47-38(25-61-46)49(68-16-4-11-52(2,72)28-68)65-51(64-47)73-31-54(12-13-54)29-67-19-14-53(15-20-67)26-55(60,27-53)30-66-17-9-32(10-18-66)34-22-40(57)48(41(58)23-34)62-42-7-8-43(70)63-50(42)71/h5-6,21-25,32,42,62,69,72H,3-4,7-20,26-31H2,1-2H3,(H,63,70,71)/t42?,52-/m1/s1.

What are the key properties of 3-[4-[1-[[7-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-2-fluoro-7-azaspiro[3.5]nonan-2-yl]methyl]piperidin-4-yl]-2,6-difluoroanilino]piperidine-2,6-dione?

3-[4-[1-[[7-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-2-fluoro-7-azaspiro[3.5]nonan-2-yl]methyl]piperidin-4-yl]-2,6-difluoroanilino]piperidine-2,6-dione has a molecular weight of 1011.15 g/mol, XLogP of 8.86, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[1-[[7-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-2-fluoro-7-azaspiro[3.5]nonan-2-yl]methyl]piperidin-4-yl]-2,6-difluoroanilino]piperidine-2,6-dione is sourced from PubChem (CID 171658170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).