(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]-4-hydroxy-N-[(1S)-1-[4-(2,3,5,6-tetrafluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide

C60H59F6N9O7 — CID 166535578

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]-4-hydroxy-N-[(1S)-1-[4-(2,3,5,6-tetrafluorophenyl)phenyl]ethyl]pyrrolidine-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]-4-hydroxy-N-[(1S)-1-[4-(2,3,5,6-tetrafluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 166535578) has the molecular formula C60H59F6N9O7 and a molecular weight of 1132.18 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]-4-hydroxy-N-[(1S)-1-[4-(2,3,5,6-tetrafluorophenyl)phenyl]ethyl]pyrrolidine-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]-4-hydroxy-N-[(1S)-1-[4-(2,3,5,6-tetrafluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 166535578
• Molecular Formula: C60H59F6N9O7
• Molecular Weight: 1132.18 g/mol
• Exact Mass: 1131.44
• 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]-4-hydroxy-N-[(1S)-1-[4-(2,3,5,6-tetrafluorophenyl)phenyl]ethyl]pyrrolidine-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(F)c(F)cc(F)c8F)cc7)C(C)C)on6)CC5)nc4c3F)c12
• InChI: InChI=1S/C60H59F6N9O7/c1-5-40-43(61)13-10-35-20-38(76)21-41(50(35)40)55-54(66)56-42(25-67-55)57(74-26-36-11-12-37(27-74)69-36)71-60(70-56)80-19-18-73-16-14-32(15-17-73)29-81-48-24-47(82-72-48)49(30(2)3)59(79)75-28-39(77)22-46(75)58(78)68-31(4)33-6-8-34(9-7-33)51-52(64)44(62)23-45(63)53(51)65/h1,6-10,13,20-21,23-25,30-32,36-37,39,46,49,69,76-77H,11-12,14-19,22,26-29H2,2-4H3,(H,68,78)/t31-,36?,37?,39+,46-,49+/m0/s1
• InChIKey: LPKHOIQCXDEFGQ-NPINUFSPSA-N
• XLogP: 8.71
• TPSA: 191.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1132.18
LogP ≤ 5	8.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'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]-4-hydroxy-N-[(1S)-1-[4-(2,3,5,6-tetrafluorophenyl)phenyl]ethyl]pyrrolidine-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]-4-hydroxy-N-[(1S)-1-[4-(2,3,5,6-tetrafluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 166535578) 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]-4-hydroxy-N-[(1S)-1-[4-(2,3,5,6-tetrafluorophenyl)phenyl]ethyl]pyrrolidine-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]-4-hydroxy-N-[(1S)-1-[4-(2,3,5,6-tetrafluorophenyl)phenyl]ethyl]pyrrolidine-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]-4-hydroxy-N-[(1S)-1-[4-(2,3,5,6-tetrafluorophenyl)phenyl]ethyl]pyrrolidine-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(F)c(F)cc(F)c8F)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]-4-hydroxy-N-[(1S)-1-[4-(2,3,5,6-tetrafluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is LPKHOIQCXDEFGQ-NPINUFSPSA-N. The full InChI is InChI=1S/C60H59F6N9O7/c1-5-40-43(61)13-10-35-20-38(76)21-41(50(35)40)55-54(66)56-42(25-67-55)57(74-26-36-11-12-37(27-74)69-36)71-60(70-56)80-19-18-73-16-14-32(15-17-73)29-81-48-24-47(82-72-48)49(30(2)3)59(79)75-28-39(77)22-46(75)58(78)68-31(4)33-6-8-34(9-7-33)51-52(64)44(62)23-45(63)53(51)65/h1,6-10,13,20-21,23-25,30-32,36-37,39,46,49,69,76-77H,11-12,14-19,22,26-29H2,2-4H3,(H,68,78)/t31-,36?,37?,39+,46-,49+/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]-4-hydroxy-N-[(1S)-1-[4-(2,3,5,6-tetrafluorophenyl)phenyl]ethyl]pyrrolidine-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]-4-hydroxy-N-[(1S)-1-[4-(2,3,5,6-tetrafluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1132.18 g/mol, XLogP of 8.71, 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]-4-hydroxy-N-[(1S)-1-[4-(2,3,5,6-tetrafluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 166535578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).