(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]methoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(2,6-dimethylphenyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide

C62H67F2N9O7 — CID 166535675

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]methoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(2,6-dimethylphenyl)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]methoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(2,6-dimethylphenyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 166535675) has the molecular formula C62H67F2N9O7 and a molecular weight of 1088.27 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]methoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(2,6-dimethylphenyl)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]methoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(2,6-dimethylphenyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide
• PubChem CID: 166535675
• Molecular Formula: C62H67F2N9O7
• Molecular Weight: 1088.27 g/mol
• Exact Mass: 1087.51
• 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]methoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(2,6-dimethylphenyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCCN5CCC(COc6cc([C@H](C(=O)N7C[C@H](O)C[C@H]7C(=O)N[C@@H](C)c7ccc(-c8c(C)cccc8C)cc7)C(C)C)on6)CC5)nc4c3F)c12
• InChI: InChI=1S/C62H67F2N9O7/c1-7-46-49(63)18-15-41-25-44(74)26-47(55(41)46)57-56(64)58-48(29-65-57)59(72-30-42-16-17-43(31-72)67-42)69-62(68-58)78-24-23-71-21-19-38(20-22-71)33-79-52-28-51(80-70-52)53(34(2)3)61(77)73-32-45(75)27-50(73)60(76)66-37(6)39-11-13-40(14-12-39)54-35(4)9-8-10-36(54)5/h1,8-15,18,25-26,28-29,34,37-38,42-43,45,50,53,67,74-75H,16-17,19-24,27,30-33H2,2-6H3,(H,66,76)/t37-,42?,43?,45+,50-,53+/m0/s1
• InChIKey: IKLDSZULERDODG-MMHVXDGYSA-N
• XLogP: 8.77
• TPSA: 191.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1088.27
LogP ≤ 5	8.77
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]methoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(2,6-dimethylphenyl)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]methoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(2,6-dimethylphenyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide (CID 166535675) 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]methoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(2,6-dimethylphenyl)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]methoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(2,6-dimethylphenyl)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]methoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(2,6-dimethylphenyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide is C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCCN5CCC(COc6cc([C@H](C(=O)N7C[C@H](O)C[C@H]7C(=O)N[C@@H](C)c7ccc(-c8c(C)cccc8C)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]methoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(2,6-dimethylphenyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide?

The InChIKey is IKLDSZULERDODG-MMHVXDGYSA-N. The full InChI is InChI=1S/C62H67F2N9O7/c1-7-46-49(63)18-15-41-25-44(74)26-47(55(41)46)57-56(64)58-48(29-65-57)59(72-30-42-16-17-43(31-72)67-42)69-62(68-58)78-24-23-71-21-19-38(20-22-71)33-79-52-28-51(80-70-52)53(34(2)3)61(77)73-32-45(75)27-50(73)60(76)66-37(6)39-11-13-40(14-12-39)54-35(4)9-8-10-36(54)5/h1,8-15,18,25-26,28-29,34,37-38,42-43,45,50,53,67,74-75H,16-17,19-24,27,30-33H2,2-6H3,(H,66,76)/t37-,42?,43?,45+,50-,53+/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]methoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(2,6-dimethylphenyl)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]methoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(2,6-dimethylphenyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 1088.27 g/mol, XLogP of 8.77, 16 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]methoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(2,6-dimethylphenyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 166535675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).