(2S,4R)-1-[(2S)-2-[7-[4-[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]oxypiperidin-1-yl]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(2-methylcyclopenta-1,3-dien-1-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C61H71F2N9O6 — CID 170276586

About (2S,4R)-1-[(2S)-2-[7-[4-[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]oxypiperidin-1-yl]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(2-methylcyclopenta-1,3-dien-1-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[7-[4-[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]oxypiperidin-1-yl]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(2-methylcyclopenta-1,3-dien-1-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 170276586) has the molecular formula C61H71F2N9O6 and a molecular weight of 1064.29 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[7-[4-[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]oxypiperidin-1-yl]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(2-methylcyclopenta-1,3-dien-1-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[7-[4-[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]oxypiperidin-1-yl]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(2-methylcyclopenta-1,3-dien-1-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 170276586
• Molecular Formula: C61H71F2N9O6
• Molecular Weight: 1064.29 g/mol
• Exact Mass: 1063.55
• IUPAC Name: (2S,4R)-1-[(2S)-2-[7-[4-[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]oxypiperidin-1-yl]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(2-methylcyclopenta-1,3-dien-1-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OC5CCN(CCCCCCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)NCc6ccc(C7=C(C)C=CC7)cc6)C(C)(C)C)CC5)nc4c3F)c12
• InChI: InChI=1S/C61H71F2N9O6/c1-6-45-49(62)22-19-39-28-42(73)29-47(52(39)45)54-53(63)55-48(32-64-54)57(71-33-40-20-21-41(34-71)66-40)69-60(68-55)78-44-23-26-70(27-24-44)25-10-8-7-9-14-51(75)67-56(61(3,4)5)59(77)72-35-43(74)30-50(72)58(76)65-31-37-15-17-38(18-16-37)46-13-11-12-36(46)2/h1,11-12,15-19,22,28-29,32,40-41,43-44,50,56,66,73-74H,7-10,13-14,20-21,23-27,30-31,33-35H2,2-5H3,(H,65,76)(H,67,75)/t40?,41?,43-,50+,56-/m1/s1
• InChIKey: ZSUUAKWHQDGRJJ-CYGHYGRMSA-N
• XLogP: 8.09
• TPSA: 185.38 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1064.29
LogP ≤ 5	8.09
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[7-[4-[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]oxypiperidin-1-yl]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(2-methylcyclopenta-1,3-dien-1-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-[7-[4-[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]oxypiperidin-1-yl]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(2-methylcyclopenta-1,3-dien-1-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 170276586) is (2S,4R)-1-[(2S)-2-[7-[4-[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]oxypiperidin-1-yl]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(2-methylcyclopenta-1,3-dien-1-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-[7-[4-[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]oxypiperidin-1-yl]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(2-methylcyclopenta-1,3-dien-1-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-[7-[4-[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]oxypiperidin-1-yl]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(2-methylcyclopenta-1,3-dien-1-yl)phenyl]methyl]pyrrolidine-2-carboxamide is C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OC5CCN(CCCCCCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)NCc6ccc(C7=C(C)C=CC7)cc6)C(C)(C)C)CC5)nc4c3F)c12.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[7-[4-[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]oxypiperidin-1-yl]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(2-methylcyclopenta-1,3-dien-1-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is ZSUUAKWHQDGRJJ-CYGHYGRMSA-N. The full InChI is InChI=1S/C61H71F2N9O6/c1-6-45-49(62)22-19-39-28-42(73)29-47(52(39)45)54-53(63)55-48(32-64-54)57(71-33-40-20-21-41(34-71)66-40)69-60(68-55)78-44-23-26-70(27-24-44)25-10-8-7-9-14-51(75)67-56(61(3,4)5)59(77)72-35-43(74)30-50(72)58(76)65-31-37-15-17-38(18-16-37)46-13-11-12-36(46)2/h1,11-12,15-19,22,28-29,32,40-41,43-44,50,56,66,73-74H,7-10,13-14,20-21,23-27,30-31,33-35H2,2-5H3,(H,65,76)(H,67,75)/t40?,41?,43-,50+,56-/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[7-[4-[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]oxypiperidin-1-yl]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(2-methylcyclopenta-1,3-dien-1-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[7-[4-[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]oxypiperidin-1-yl]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(2-methylcyclopenta-1,3-dien-1-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1064.29 g/mol, XLogP of 8.09, 17 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[7-[4-[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]oxypiperidin-1-yl]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(2-methylcyclopenta-1,3-dien-1-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 170276586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).