2-[3-[4-[[1-[2-[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]oxyethyl]-4-fluoropiperidin-4-yl]methyl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one

C50H59F3N10O4 — CID 170051716

About 2-[3-[4-[[1-[2-[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]oxyethyl]-4-fluoropiperidin-4-yl]methyl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one

2-[3-[4-[[1-[2-[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]oxyethyl]-4-fluoropiperidin-4-yl]methyl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one (PubChem CID 170051716) has the molecular formula C50H59F3N10O4 and a molecular weight of 921.08 g/mol. Its IUPAC name is 2-[3-[4-[[1-[2-[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]oxyethyl]-4-fluoropiperidin-4-yl]methyl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one.

Molecular Properties

• Compound Name: 2-[3-[4-[[1-[2-[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]oxyethyl]-4-fluoropiperidin-4-yl]methyl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one
• PubChem CID: 170051716
• Molecular Formula: C50H59F3N10O4
• Molecular Weight: 921.08 g/mol
• Exact Mass: 920.47
• IUPAC Name: 2-[3-[4-[[1-[2-[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]oxyethyl]-4-fluoropiperidin-4-yl]methyl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCCN5CCC(F)(CN6CCN(c7cc(C(C(=O)N8CCCC8C)C(C)C)on7)CC6)CC5)nc4c3F)c12
• InChI: InChI=1S/C50H59F3N10O4/c1-5-36-39(51)11-8-32-23-35(64)24-37(43(32)36)45-44(52)46-38(26-54-45)47(62-27-33-9-10-34(28-62)55-33)57-49(56-46)66-22-21-59-15-12-50(53,13-16-59)29-60-17-19-61(20-18-60)41-25-40(67-58-41)42(30(2)3)48(65)63-14-6-7-31(63)4/h1,8,11,23-26,30-31,33-34,42,55,64H,6-7,9-10,12-22,27-29H2,2-4H3
• InChIKey: NKFJJIYLFPQVDW-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 139.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	921.08
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[[1-[2-[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]oxyethyl]-4-fluoropiperidin-4-yl]methyl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one?

The IUPAC name of 2-[3-[4-[[1-[2-[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]oxyethyl]-4-fluoropiperidin-4-yl]methyl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one (CID 170051716) is 2-[3-[4-[[1-[2-[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]oxyethyl]-4-fluoropiperidin-4-yl]methyl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one.

What is the SMILES notation for 2-[3-[4-[[1-[2-[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]oxyethyl]-4-fluoropiperidin-4-yl]methyl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one?

The canonical SMILES for 2-[3-[4-[[1-[2-[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]oxyethyl]-4-fluoropiperidin-4-yl]methyl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one is C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCCN5CCC(F)(CN6CCN(c7cc(C(C(=O)N8CCCC8C)C(C)C)on7)CC6)CC5)nc4c3F)c12.

What is the InChIKey of 2-[3-[4-[[1-[2-[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]oxyethyl]-4-fluoropiperidin-4-yl]methyl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one?

The InChIKey is NKFJJIYLFPQVDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H59F3N10O4/c1-5-36-39(51)11-8-32-23-35(64)24-37(43(32)36)45-44(52)46-38(26-54-45)47(62-27-33-9-10-34(28-62)55-33)57-49(56-46)66-22-21-59-15-12-50(53,13-16-59)29-60-17-19-61(20-18-60)41-25-40(67-58-41)42(30(2)3)48(65)63-14-6-7-31(63)4/h1,8,11,23-26,30-31,33-34,42,55,64H,6-7,9-10,12-22,27-29H2,2-4H3.

What are the key properties of 2-[3-[4-[[1-[2-[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]oxyethyl]-4-fluoropiperidin-4-yl]methyl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one?

2-[3-[4-[[1-[2-[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]oxyethyl]-4-fluoropiperidin-4-yl]methyl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one has a molecular weight of 921.08 g/mol, XLogP of 6.49, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[[1-[2-[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]oxyethyl]-4-fluoropiperidin-4-yl]methyl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one is sourced from PubChem (CID 170051716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).