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

C54H59F4N9O5 — CID 171786196

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

3-[6-[1-[1-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-(1-oxa-8-azaspiro[3.5]nonan-8-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-3,3-difluoropiperidin-4-yl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione (PubChem CID 171786196) has the molecular formula C54H59F4N9O5 and a molecular weight of 990.12 g/mol. Its IUPAC name is 3-[6-[1-[1-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-(1-oxa-8-azaspiro[3.5]nonan-8-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-3,3-difluoropiperidin-4-yl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[1-[1-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-(1-oxa-8-azaspiro[3.5]nonan-8-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-3,3-difluoropiperidin-4-yl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
• PubChem CID: 171786196
• Molecular Formula: C54H59F4N9O5
• Molecular Weight: 990.12 g/mol
• Exact Mass: 989.46
• IUPAC Name: 3-[6-[1-[1-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-(1-oxa-8-azaspiro[3.5]nonan-8-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-3,3-difluoropiperidin-4-yl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
• SMILES: CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCCC6(CCO6)C5)nc(OCC5(CN6CCC(N7CCC(c8ccc9c(C%10CCC(=O)NC%10=O)nn(C)c9c8)CC7)C(F)(F)C6)CC5)nc4c3F)c12
• InChI: InChI=1S/C54H59F4N9O5/c1-3-35-40(55)9-6-33-23-34(68)25-38(44(33)35)47-45(56)48-39(26-59-47)49(67-18-4-14-53(28-67)17-22-72-53)62-51(61-48)71-30-52(15-16-52)27-65-19-13-42(54(57,58)29-65)66-20-11-31(12-21-66)32-5-7-36-41(24-32)64(2)63-46(36)37-8-10-43(69)60-50(37)70/h5-7,9,23-26,31,37,42,68H,3-4,8,10-22,27-30H2,1-2H3,(H,60,69,70)
• InChIKey: POGYKTCTQWXGFK-UHFFFAOYSA-N
• XLogP: 8.31
• TPSA: 151.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	990.12
LogP ≤ 5	8.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[6-[1-[1-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-(1-oxa-8-azaspiro[3.5]nonan-8-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-3,3-difluoropiperidin-4-yl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione (CID 171786196) is 3-[6-[1-[1-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-(1-oxa-8-azaspiro[3.5]nonan-8-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-3,3-difluoropiperidin-4-yl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[6-[1-[1-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-(1-oxa-8-azaspiro[3.5]nonan-8-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-3,3-difluoropiperidin-4-yl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione is CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCCC6(CCO6)C5)nc(OCC5(CN6CCC(N7CCC(c8ccc9c(C%10CCC(=O)NC%10=O)nn(C)c9c8)CC7)C(F)(F)C6)CC5)nc4c3F)c12.

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

The InChIKey is POGYKTCTQWXGFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H59F4N9O5/c1-3-35-40(55)9-6-33-23-34(68)25-38(44(33)35)47-45(56)48-39(26-59-47)49(67-18-4-14-53(28-67)17-22-72-53)62-51(61-48)71-30-52(15-16-52)27-65-19-13-42(54(57,58)29-65)66-20-11-31(12-21-66)32-5-7-36-41(24-32)64(2)63-46(36)37-8-10-43(69)60-50(37)70/h5-7,9,23-26,31,37,42,68H,3-4,8,10-22,27-30H2,1-2H3,(H,60,69,70).

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

3-[6-[1-[1-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-(1-oxa-8-azaspiro[3.5]nonan-8-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-3,3-difluoropiperidin-4-yl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione has a molecular weight of 990.12 g/mol, XLogP of 8.31, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[1-[1-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-(1-oxa-8-azaspiro[3.5]nonan-8-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-3,3-difluoropiperidin-4-yl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 171786196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).