1-[2-[3-[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]piperidin-4-yl]oxy-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(2,6-difluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide

C59H59F4N9O6 — CID 166535279

About 1-[2-[3-[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]piperidin-4-yl]oxy-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(2,6-difluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide

1-[2-[3-[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]piperidin-4-yl]oxy-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(2,6-difluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 166535279) has the molecular formula C59H59F4N9O6 and a molecular weight of 1066.17 g/mol. Its IUPAC name is 1-[2-[3-[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]piperidin-4-yl]oxy-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(2,6-difluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[3-[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]piperidin-4-yl]oxy-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(2,6-difluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 166535279
• Molecular Formula: C59H59F4N9O6
• Molecular Weight: 1066.17 g/mol
• Exact Mass: 1065.45
• IUPAC Name: 1-[2-[3-[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]piperidin-4-yl]oxy-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(2,6-difluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCCN5CCC(Oc6cc(C(C(=O)N7CCCC7C(=O)NC(C)c7ccc(-c8c(F)cccc8F)cc7)C(C)C)on6)CC5)nc4c3F)c12
• InChI: InChI=1S/C59H59F4N9O6/c1-5-41-44(60)18-15-36-26-39(73)27-42(51(36)41)54-53(63)55-43(29-64-54)56(71-30-37-16-17-38(31-71)66-37)68-59(67-55)76-25-24-70-22-19-40(20-23-70)77-49-28-48(78-69-49)50(32(2)3)58(75)72-21-7-10-47(72)57(74)65-33(4)34-11-13-35(14-12-34)52-45(61)8-6-9-46(52)62/h1,6,8-9,11-15,18,26-29,32-33,37-38,40,47,50,66,73H,7,10,16-17,19-25,30-31H2,2-4H3,(H,65,74)
• InChIKey: JLIWZTJOUIPONC-UHFFFAOYSA-N
• XLogP: 9.21
• TPSA: 171.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1066.17
LogP ≤ 5	9.21
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-[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]piperidin-4-yl]oxy-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(2,6-difluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-[2-[3-[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]piperidin-4-yl]oxy-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(2,6-difluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 166535279) is 1-[2-[3-[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]piperidin-4-yl]oxy-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(2,6-difluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[2-[3-[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]piperidin-4-yl]oxy-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(2,6-difluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[2-[3-[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]piperidin-4-yl]oxy-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(2,6-difluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide is C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCCN5CCC(Oc6cc(C(C(=O)N7CCCC7C(=O)NC(C)c7ccc(-c8c(F)cccc8F)cc7)C(C)C)on6)CC5)nc4c3F)c12.

What is the InChIKey of 1-[2-[3-[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]piperidin-4-yl]oxy-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(2,6-difluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is JLIWZTJOUIPONC-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H59F4N9O6/c1-5-41-44(60)18-15-36-26-39(73)27-42(51(36)41)54-53(63)55-43(29-64-54)56(71-30-37-16-17-38(31-71)66-37)68-59(67-55)76-25-24-70-22-19-40(20-23-70)77-49-28-48(78-69-49)50(32(2)3)58(75)72-21-7-10-47(72)57(74)65-33(4)34-11-13-35(14-12-34)52-45(61)8-6-9-46(52)62/h1,6,8-9,11-15,18,26-29,32-33,37-38,40,47,50,66,73H,7,10,16-17,19-25,30-31H2,2-4H3,(H,65,74).

What are the key properties of 1-[2-[3-[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]piperidin-4-yl]oxy-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(2,6-difluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide?

1-[2-[3-[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]piperidin-4-yl]oxy-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(2,6-difluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1066.17 g/mol, XLogP of 9.21, 15 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-[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]piperidin-4-yl]oxy-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(2,6-difluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 166535279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).