1-[2-[3-[7-[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]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(2,3-difluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide

C61H62F4N10O5 — CID 166535261

About 1-[2-[3-[7-[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]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(2,3-difluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide

1-[2-[3-[7-[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]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(2,3-difluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 166535261) has the molecular formula C61H62F4N10O5 and a molecular weight of 1091.22 g/mol. Its IUPAC name is 1-[2-[3-[7-[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]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(2,3-difluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[3-[7-[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]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(2,3-difluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 166535261
• Molecular Formula: C61H62F4N10O5
• Molecular Weight: 1091.22 g/mol
• Exact Mass: 1090.48
• IUPAC Name: 1-[2-[3-[7-[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]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(2,3-difluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCCN5CCC6(CC5)CN(c5cc(C(C(=O)N7CCCC7C(=O)NC(C)c7ccc(-c8cccc(F)c8F)cc7)C(C)C)on5)C6)nc4c3F)c12
• InChI: InChI=1S/C61H62F4N10O5/c1-5-42-46(62)18-15-38-26-41(76)27-44(52(38)42)55-54(65)56-45(29-66-55)57(73-30-39-16-17-40(31-73)68-39)70-60(69-56)79-25-24-72-22-19-61(20-23-72)32-74(33-61)50-28-49(80-71-50)51(34(2)3)59(78)75-21-7-10-48(75)58(77)67-35(4)36-11-13-37(14-12-36)43-8-6-9-47(63)53(43)64/h1,6,8-9,11-15,18,26-29,34-35,39-40,48,51,68,76H,7,10,16-17,19-25,30-33H2,2-4H3,(H,67,77)
• InChIKey: HGPOWIZZFGXHEA-UHFFFAOYSA-N
• XLogP: 9.27
• TPSA: 165.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1091.22
LogP ≤ 5	9.27
H-Bond Donors ≤ 5	3
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 1-[2-[3-[7-[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]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(2,3-difluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-[2-[3-[7-[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]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(2,3-difluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 166535261) is 1-[2-[3-[7-[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]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(2,3-difluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[2-[3-[7-[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]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(2,3-difluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[2-[3-[7-[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]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(2,3-difluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide is C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCCN5CCC6(CC5)CN(c5cc(C(C(=O)N7CCCC7C(=O)NC(C)c7ccc(-c8cccc(F)c8F)cc7)C(C)C)on5)C6)nc4c3F)c12.

What is the InChIKey of 1-[2-[3-[7-[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]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(2,3-difluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is HGPOWIZZFGXHEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H62F4N10O5/c1-5-42-46(62)18-15-38-26-41(76)27-44(52(38)42)55-54(65)56-45(29-66-55)57(73-30-39-16-17-40(31-73)68-39)70-60(69-56)79-25-24-72-22-19-61(20-23-72)32-74(33-61)50-28-49(80-71-50)51(34(2)3)59(78)75-21-7-10-48(75)58(77)67-35(4)36-11-13-37(14-12-36)43-8-6-9-47(63)53(43)64/h1,6,8-9,11-15,18,26-29,34-35,39-40,48,51,68,76H,7,10,16-17,19-25,30-33H2,2-4H3,(H,67,77).

What are the key properties of 1-[2-[3-[7-[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]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(2,3-difluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide?

1-[2-[3-[7-[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]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(2,3-difluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1091.22 g/mol, XLogP of 9.27, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-[7-[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]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(2,3-difluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 166535261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).