(2S,4R)-1-[(2R)-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-[(1S)-1-[4-(2,6-difluorophenyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide

C59H59F4N9O7 — CID 166535378

About (2S,4R)-1-[(2R)-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-[(1S)-1-[4-(2,6-difluorophenyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide

(2S,4R)-1-[(2R)-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-[(1S)-1-[4-(2,6-difluorophenyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 166535378) has the molecular formula C59H59F4N9O7 and a molecular weight of 1082.17 g/mol. Its IUPAC name is (2S,4R)-1-[(2R)-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-[(1S)-1-[4-(2,6-difluorophenyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2R)-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-[(1S)-1-[4-(2,6-difluorophenyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide
• PubChem CID: 166535378
• Molecular Formula: C59H59F4N9O7
• Molecular Weight: 1082.17 g/mol
• Exact Mass: 1081.45
• IUPAC Name: (2S,4R)-1-[(2R)-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-[(1S)-1-[4-(2,6-difluorophenyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCCN5CCC(Oc6cc([C@H](C(=O)N7C[C@H](O)C[C@H]7C(=O)N[C@@H](C)c7ccc(-c8c(F)cccc8F)cc7)C(C)C)on6)CC5)nc4c3F)c12
• InChI: InChI=1S/C59H59F4N9O7/c1-5-41-44(60)16-13-35-23-38(73)24-42(51(35)41)54-53(63)55-43(27-64-54)56(71-28-36-14-15-37(29-71)66-36)68-59(67-55)77-22-21-70-19-17-40(18-20-70)78-49-26-48(79-69-49)50(31(2)3)58(76)72-30-39(74)25-47(72)57(75)65-32(4)33-9-11-34(12-10-33)52-45(61)7-6-8-46(52)62/h1,6-13,16,23-24,26-27,31-32,36-37,39-40,47,50,66,73-74H,14-15,17-22,25,28-30H2,2-4H3,(H,65,75)/t32-,36?,37?,39+,47-,50+/m0/s1
• InChIKey: CFQALWQJUPGBPC-KSVLESRYSA-N
• XLogP: 8.18
• TPSA: 191.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1082.17
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2R)-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-[(1S)-1-[4-(2,6-difluorophenyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2R)-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-[(1S)-1-[4-(2,6-difluorophenyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide (CID 166535378) is (2S,4R)-1-[(2R)-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-[(1S)-1-[4-(2,6-difluorophenyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2R)-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-[(1S)-1-[4-(2,6-difluorophenyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2R)-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-[(1S)-1-[4-(2,6-difluorophenyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide is C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCCN5CCC(Oc6cc([C@H](C(=O)N7C[C@H](O)C[C@H]7C(=O)N[C@@H](C)c7ccc(-c8c(F)cccc8F)cc7)C(C)C)on6)CC5)nc4c3F)c12.

What is the InChIKey of (2S,4R)-1-[(2R)-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-[(1S)-1-[4-(2,6-difluorophenyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide?

The InChIKey is CFQALWQJUPGBPC-KSVLESRYSA-N. The full InChI is InChI=1S/C59H59F4N9O7/c1-5-41-44(60)16-13-35-23-38(73)24-42(51(35)41)54-53(63)55-43(27-64-54)56(71-28-36-14-15-37(29-71)66-36)68-59(67-55)77-22-21-70-19-17-40(18-20-70)78-49-26-48(79-69-49)50(31(2)3)58(76)72-30-39(74)25-47(72)57(75)65-32(4)33-9-11-34(12-10-33)52-45(61)7-6-8-46(52)62/h1,6-13,16,23-24,26-27,31-32,36-37,39-40,47,50,66,73-74H,14-15,17-22,25,28-30H2,2-4H3,(H,65,75)/t32-,36?,37?,39+,47-,50+/m0/s1.

What are the key properties of (2S,4R)-1-[(2R)-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-[(1S)-1-[4-(2,6-difluorophenyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide?

(2S,4R)-1-[(2R)-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-[(1S)-1-[4-(2,6-difluorophenyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 1082.17 g/mol, XLogP of 8.18, 15 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2R)-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-[(1S)-1-[4-(2,6-difluorophenyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 166535378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).