3-[[3-[3-fluoro-3-(4-fluorophenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-6-[4-[6-[5-[(4-oxopyrido[3,4-d]pyrimidin-3-yl)methyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]pyrido[2,3-d]pyrimidin-4-one

C42H33F2N11O4 — CID 154985201

About 3-[[3-[3-fluoro-3-(4-fluorophenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-6-[4-[6-[5-[(4-oxopyrido[3,4-d]pyrimidin-3-yl)methyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]pyrido[2,3-d]pyrimidin-4-one

3-[[3-[3-fluoro-3-(4-fluorophenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-6-[4-[6-[5-[(4-oxopyrido[3,4-d]pyrimidin-3-yl)methyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]pyrido[2,3-d]pyrimidin-4-one (PubChem CID 154985201) has the molecular formula C42H33F2N11O4 and a molecular weight of 793.80 g/mol. Its IUPAC name is 3-[[3-[3-fluoro-3-(4-fluorophenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-6-[4-[6-[5-[(4-oxopyrido[3,4-d]pyrimidin-3-yl)methyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]pyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 3-[[3-[3-fluoro-3-(4-fluorophenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-6-[4-[6-[5-[(4-oxopyrido[3,4-d]pyrimidin-3-yl)methyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]pyrido[2,3-d]pyrimidin-4-one
• PubChem CID: 154985201
• Molecular Formula: C42H33F2N11O4
• Molecular Weight: 793.80 g/mol
• Exact Mass: 793.27
• IUPAC Name: 3-[[3-[3-fluoro-3-(4-fluorophenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-6-[4-[6-[5-[(4-oxopyrido[3,4-d]pyrimidin-3-yl)methyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]pyrido[2,3-d]pyrimidin-4-one
• SMILES: Cc1c(-c2ccc(N3CC4C(C3)C4c3noc(Cn4cnc5cnccc5c4=O)n3)cc2)cnc2ncn(Cc3nc(C4CC(F)(c5ccc(F)cc5)C4)no3)c(=O)c12
• InChI: InChI=1S/C42H33F2N11O4/c1-22-29(14-46-38-35(22)41(57)55(21-48-38)19-33-49-37(51-58-33)24-12-42(44,13-24)25-4-6-26(43)7-5-25)23-2-8-27(9-3-23)53-16-30-31(17-53)36(30)39-50-34(59-52-39)18-54-20-47-32-15-45-11-10-28(32)40(54)56/h2-11,14-15,20-21,24,30-31,36H,12-13,16-19H2,1H3
• InChIKey: DJMWEIKGCAYFNW-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 176.64 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	793.80
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[3-fluoro-3-(4-fluorophenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-6-[4-[6-[5-[(4-oxopyrido[3,4-d]pyrimidin-3-yl)methyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]pyrido[2,3-d]pyrimidin-4-one?

The IUPAC name of 3-[[3-[3-fluoro-3-(4-fluorophenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-6-[4-[6-[5-[(4-oxopyrido[3,4-d]pyrimidin-3-yl)methyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]pyrido[2,3-d]pyrimidin-4-one (CID 154985201) is 3-[[3-[3-fluoro-3-(4-fluorophenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-6-[4-[6-[5-[(4-oxopyrido[3,4-d]pyrimidin-3-yl)methyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]pyrido[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 3-[[3-[3-fluoro-3-(4-fluorophenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-6-[4-[6-[5-[(4-oxopyrido[3,4-d]pyrimidin-3-yl)methyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]pyrido[2,3-d]pyrimidin-4-one?

The canonical SMILES for 3-[[3-[3-fluoro-3-(4-fluorophenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-6-[4-[6-[5-[(4-oxopyrido[3,4-d]pyrimidin-3-yl)methyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]pyrido[2,3-d]pyrimidin-4-one is Cc1c(-c2ccc(N3CC4C(C3)C4c3noc(Cn4cnc5cnccc5c4=O)n3)cc2)cnc2ncn(Cc3nc(C4CC(F)(c5ccc(F)cc5)C4)no3)c(=O)c12.

What is the InChIKey of 3-[[3-[3-fluoro-3-(4-fluorophenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-6-[4-[6-[5-[(4-oxopyrido[3,4-d]pyrimidin-3-yl)methyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]pyrido[2,3-d]pyrimidin-4-one?

The InChIKey is DJMWEIKGCAYFNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H33F2N11O4/c1-22-29(14-46-38-35(22)41(57)55(21-48-38)19-33-49-37(51-58-33)24-12-42(44,13-24)25-4-6-26(43)7-5-25)23-2-8-27(9-3-23)53-16-30-31(17-53)36(30)39-50-34(59-52-39)18-54-20-47-32-15-45-11-10-28(32)40(54)56/h2-11,14-15,20-21,24,30-31,36H,12-13,16-19H2,1H3.

What are the key properties of 3-[[3-[3-fluoro-3-(4-fluorophenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-6-[4-[6-[5-[(4-oxopyrido[3,4-d]pyrimidin-3-yl)methyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]pyrido[2,3-d]pyrimidin-4-one?

3-[[3-[3-fluoro-3-(4-fluorophenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-6-[4-[6-[5-[(4-oxopyrido[3,4-d]pyrimidin-3-yl)methyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]pyrido[2,3-d]pyrimidin-4-one has a molecular weight of 793.80 g/mol, XLogP of 5.47, 9 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-[3-fluoro-3-(4-fluorophenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-6-[4-[6-[5-[(4-oxopyrido[3,4-d]pyrimidin-3-yl)methyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]pyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 154985201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).