3-[5-[4-[[1-[[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]piperidin-4-yl]methyl]piperazin-1-yl]indazol-1-yl]piperidine-2,6-dione

C52H60F2N10O5 — CID 171658006

About 3-[5-[4-[[1-[[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]piperidin-4-yl]methyl]piperazin-1-yl]indazol-1-yl]piperidine-2,6-dione

3-[5-[4-[[1-[[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]piperidin-4-yl]methyl]piperazin-1-yl]indazol-1-yl]piperidine-2,6-dione (PubChem CID 171658006) has the molecular formula C52H60F2N10O5 and a molecular weight of 943.11 g/mol. Its IUPAC name is 3-[5-[4-[[1-[[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]piperidin-4-yl]methyl]piperazin-1-yl]indazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-[4-[[1-[[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]piperidin-4-yl]methyl]piperazin-1-yl]indazol-1-yl]piperidine-2,6-dione
• PubChem CID: 171658006
• Molecular Formula: C52H60F2N10O5
• Molecular Weight: 943.11 g/mol
• Exact Mass: 942.47
• IUPAC Name: 3-[5-[4-[[1-[[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]piperidin-4-yl]methyl]piperazin-1-yl]indazol-1-yl]piperidine-2,6-dione
• SMILES: CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCC[C@@](C)(O)C5)nc(OCC5(CN6CCC(CN7CCN(c8ccc9c(cnn9C9CCC(=O)NC9=O)c8)CC7)CC6)CC5)nc4c3F)c12
• InChI: InChI=1S/C52H60F2N10O5/c1-3-37-40(53)7-5-33-24-36(65)25-38(44(33)37)46-45(54)47-39(27-55-46)48(63-16-4-13-51(2,68)29-63)59-50(58-47)69-31-52(14-15-52)30-61-17-11-32(12-18-61)28-60-19-21-62(22-20-60)35-6-8-41-34(23-35)26-56-64(41)42-9-10-43(66)57-49(42)67/h5-8,23-27,32,42,65,68H,3-4,9-22,28-31H2,1-2H3,(H,57,66,67)/t42?,51-/m1/s1
• InChIKey: BFVWRCRDCYLVSF-VTUQNKGSSA-N
• XLogP: 6.76
• TPSA: 165.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	943.11
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-[[1-[[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]piperidin-4-yl]methyl]piperazin-1-yl]indazol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-[4-[[1-[[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]piperidin-4-yl]methyl]piperazin-1-yl]indazol-1-yl]piperidine-2,6-dione (CID 171658006) is 3-[5-[4-[[1-[[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]piperidin-4-yl]methyl]piperazin-1-yl]indazol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[5-[4-[[1-[[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]piperidin-4-yl]methyl]piperazin-1-yl]indazol-1-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[5-[4-[[1-[[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]piperidin-4-yl]methyl]piperazin-1-yl]indazol-1-yl]piperidine-2,6-dione is CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCC[C@@](C)(O)C5)nc(OCC5(CN6CCC(CN7CCN(c8ccc9c(cnn9C9CCC(=O)NC9=O)c8)CC7)CC6)CC5)nc4c3F)c12.

What is the InChIKey of 3-[5-[4-[[1-[[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]piperidin-4-yl]methyl]piperazin-1-yl]indazol-1-yl]piperidine-2,6-dione?

The InChIKey is BFVWRCRDCYLVSF-VTUQNKGSSA-N. The full InChI is InChI=1S/C52H60F2N10O5/c1-3-37-40(53)7-5-33-24-36(65)25-38(44(33)37)46-45(54)47-39(27-55-46)48(63-16-4-13-51(2,68)29-63)59-50(58-47)69-31-52(14-15-52)30-61-17-11-32(12-18-61)28-60-19-21-62(22-20-60)35-6-8-41-34(23-35)26-56-64(41)42-9-10-43(66)57-49(42)67/h5-8,23-27,32,42,65,68H,3-4,9-22,28-31H2,1-2H3,(H,57,66,67)/t42?,51-/m1/s1.

What are the key properties of 3-[5-[4-[[1-[[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]piperidin-4-yl]methyl]piperazin-1-yl]indazol-1-yl]piperidine-2,6-dione?

3-[5-[4-[[1-[[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]piperidin-4-yl]methyl]piperazin-1-yl]indazol-1-yl]piperidine-2,6-dione has a molecular weight of 943.11 g/mol, XLogP of 6.76, 12 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[4-[[1-[[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]piperidin-4-yl]methyl]piperazin-1-yl]indazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 171658006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).