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

C60H60F5N9O7 — CID 166535796

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]-4-fluoropiperidin-4-yl]methoxy]-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]-4-fluoropiperidin-4-yl]methoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(2,6-difluorophenyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 166535796) has the molecular formula C60H60F5N9O7 and a molecular weight of 1114.19 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]-4-fluoropiperidin-4-yl]methoxy]-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]-4-fluoropiperidin-4-yl]methoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(2,6-difluorophenyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide
• PubChem CID: 166535796
• Molecular Formula: C60H60F5N9O7
• Molecular Weight: 1114.19 g/mol
• Exact Mass: 1113.45
• 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]-4-fluoropiperidin-4-yl]methoxy]-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(F)(COc6cc([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/C60H60F5N9O7/c1-5-41-44(61)16-13-36-23-39(75)24-42(51(36)41)54-53(64)55-43(27-66-54)56(73-28-37-14-15-38(29-73)68-37)70-59(69-55)79-22-21-72-19-17-60(65,18-20-72)31-80-49-26-48(81-71-49)50(32(2)3)58(78)74-30-40(76)25-47(74)57(77)67-33(4)34-9-11-35(12-10-34)52-45(62)7-6-8-46(52)63/h1,6-13,16,23-24,26-27,32-33,37-38,40,47,50,68,75-76H,14-15,17-22,25,28-31H2,2-4H3,(H,67,77)/t33-,37?,38?,40+,47-,50+/m0/s1
• InChIKey: ZJXOCGHMDVNSOR-HRIITGHBSA-N
• XLogP: 8.52
• TPSA: 191.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1114.19
LogP ≤ 5	8.52
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]-4-fluoropiperidin-4-yl]methoxy]-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]-4-fluoropiperidin-4-yl]methoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(2,6-difluorophenyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide (CID 166535796) 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]-4-fluoropiperidin-4-yl]methoxy]-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]-4-fluoropiperidin-4-yl]methoxy]-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]-4-fluoropiperidin-4-yl]methoxy]-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(F)(COc6cc([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]-4-fluoropiperidin-4-yl]methoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(2,6-difluorophenyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide?

The InChIKey is ZJXOCGHMDVNSOR-HRIITGHBSA-N. The full InChI is InChI=1S/C60H60F5N9O7/c1-5-41-44(61)16-13-36-23-39(75)24-42(51(36)41)54-53(64)55-43(27-66-54)56(73-28-37-14-15-38(29-73)68-37)70-59(69-55)79-22-21-72-19-17-60(65,18-20-72)31-80-49-26-48(81-71-49)50(32(2)3)58(78)74-30-40(76)25-47(74)57(77)67-33(4)34-9-11-35(12-10-34)52-45(62)7-6-8-46(52)63/h1,6-13,16,23-24,26-27,32-33,37-38,40,47,50,68,75-76H,14-15,17-22,25,28-31H2,2-4H3,(H,67,77)/t33-,37?,38?,40+,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]-4-fluoropiperidin-4-yl]methoxy]-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]-4-fluoropiperidin-4-yl]methoxy]-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 1114.19 g/mol, XLogP of 8.52, 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]-4-fluoropiperidin-4-yl]methoxy]-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 166535796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).