(2S)-1-[(2R)-2-[3-[[1-[2-[4-(3,8-diazabicyclo[4.2.1]nonan-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]pyrrolidine-2-carboxamide

C63H69F2N9O6 — CID 166535471

About (2S)-1-[(2R)-2-[3-[[1-[2-[4-(3,8-diazabicyclo[4.2.1]nonan-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]pyrrolidine-2-carboxamide

(2S)-1-[(2R)-2-[3-[[1-[2-[4-(3,8-diazabicyclo[4.2.1]nonan-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]pyrrolidine-2-carboxamide (PubChem CID 166535471) has the molecular formula C63H69F2N9O6 and a molecular weight of 1086.30 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-[3-[[1-[2-[4-(3,8-diazabicyclo[4.2.1]nonan-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]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2R)-2-[3-[[1-[2-[4-(3,8-diazabicyclo[4.2.1]nonan-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]pyrrolidine-2-carboxamide
• PubChem CID: 166535471
• Molecular Formula: C63H69F2N9O6
• Molecular Weight: 1086.30 g/mol
• Exact Mass: 1085.53
• IUPAC Name: (2S)-1-[(2R)-2-[3-[[1-[2-[4-(3,8-diazabicyclo[4.2.1]nonan-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]pyrrolidine-2-carboxamide
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCC6CNC(C6)C5)nc(OCCN5CCC(COc6cc([C@H](C(=O)N7CCC[C@H]7C(=O)N[C@@H](C)c7ccc(-c8c(C)cccc8C)cc7)C(C)C)on6)CC5)nc4c3F)c12
• InChI: InChI=1S/C63H69F2N9O6/c1-7-47-50(64)18-17-44-29-46(75)30-48(56(44)47)58-57(65)59-49(33-67-58)60(73-25-21-41-28-45(34-73)66-32-41)70-63(69-59)78-27-26-72-23-19-40(20-24-72)35-79-53-31-52(80-71-53)54(36(2)3)62(77)74-22-9-12-51(74)61(76)68-39(6)42-13-15-43(16-14-42)55-37(4)10-8-11-38(55)5/h1,8,10-11,13-18,29-31,33,36,39-41,45,51,54,66,75H,9,12,19-28,32,34-35H2,2-6H3,(H,68,76)/t39-,41?,45?,51-,54+/m0/s1
• InChIKey: PANNOBWMRYVVBI-GYANPCDTSA-N
• XLogP: 10.05
• TPSA: 171.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1086.30
LogP ≤ 5	10.05
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 (2S)-1-[(2R)-2-[3-[[1-[2-[4-(3,8-diazabicyclo[4.2.1]nonan-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]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2R)-2-[3-[[1-[2-[4-(3,8-diazabicyclo[4.2.1]nonan-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]pyrrolidine-2-carboxamide (CID 166535471) is (2S)-1-[(2R)-2-[3-[[1-[2-[4-(3,8-diazabicyclo[4.2.1]nonan-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]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2R)-2-[3-[[1-[2-[4-(3,8-diazabicyclo[4.2.1]nonan-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]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2R)-2-[3-[[1-[2-[4-(3,8-diazabicyclo[4.2.1]nonan-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]pyrrolidine-2-carboxamide is C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCC6CNC(C6)C5)nc(OCCN5CCC(COc6cc([C@H](C(=O)N7CCC[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)-1-[(2R)-2-[3-[[1-[2-[4-(3,8-diazabicyclo[4.2.1]nonan-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]pyrrolidine-2-carboxamide?

The InChIKey is PANNOBWMRYVVBI-GYANPCDTSA-N. The full InChI is InChI=1S/C63H69F2N9O6/c1-7-47-50(64)18-17-44-29-46(75)30-48(56(44)47)58-57(65)59-49(33-67-58)60(73-25-21-41-28-45(34-73)66-32-41)70-63(69-59)78-27-26-72-23-19-40(20-24-72)35-79-53-31-52(80-71-53)54(36(2)3)62(77)74-22-9-12-51(74)61(76)68-39(6)42-13-15-43(16-14-42)55-37(4)10-8-11-38(55)5/h1,8,10-11,13-18,29-31,33,36,39-41,45,51,54,66,75H,9,12,19-28,32,34-35H2,2-6H3,(H,68,76)/t39-,41?,45?,51-,54+/m0/s1.

What are the key properties of (2S)-1-[(2R)-2-[3-[[1-[2-[4-(3,8-diazabicyclo[4.2.1]nonan-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]pyrrolidine-2-carboxamide?

(2S)-1-[(2R)-2-[3-[[1-[2-[4-(3,8-diazabicyclo[4.2.1]nonan-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]pyrrolidine-2-carboxamide has a molecular weight of 1086.30 g/mol, XLogP of 10.05, 16 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2R)-2-[3-[[1-[2-[4-(3,8-diazabicyclo[4.2.1]nonan-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]pyrrolidine-2-carboxamide is sourced from PubChem (CID 166535471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).