(2S,4R)-1-[2-[10-[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]decanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(2-methylcyclopenten-1-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C64H79F2N9O6 — CID 170276607

IUPAC(2S,4R)-1-[2-[10-[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]decanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(2-methylcyclopenten-1-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESC#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OC5CCN(CCCCCCCCCC(=O)NC(C(=O)N6C[C@H](O)C[C@H]6C(=O)NCc6ccc(C7=C(C)CCC7)cc6)C(C)(C)C)CC5)nc4c3F)c12
InChIInChI=1S/C64H79F2N9O6/c1-6-48-52(65)25-22-42-31-45(76)32-50(55(42)48)57-56(66)58-51(35-67-57)60(74-36-43-23-24-44(37-74)69-43)72-63(71-58)81-47-26-29-73(30-27-47)28-13-11-9-7-8-10-12-17-54(78)70-59(64(3,4)5)62(80)75-38-46(77)33-53(75)61(79)68-34-40-18-20-41(21-19-40)49-16-14-15-39(49)2/h1,18-22,25,31-32,35,43-44,46-47,53,59,69,76-77H,7-17,23-24,26-30,33-34,36-38H2,2-5H3,(H,68,79)(H,70,78)/t43?,44?,46-,53+,59?/m1/s1
InChIKeyNNTJXWMYOBLRRL-RWKWBYEKSA-N
MW1108.39 g/mol
LogP9.48
Rot. Bonds20

About (2S,4R)-1-[2-[10-[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]decanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(2-methylcyclopenten-1-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[2-[10-[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]decanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(2-methylcyclopenten-1-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 170276607) has the molecular formula C64H79F2N9O6 and a molecular weight of 1108.39 g/mol. Its IUPAC name is (2S,4R)-1-[2-[10-[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]decanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(2-methylcyclopenten-1-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[10-[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]decanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(2-methylcyclopenten-1-yl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID170276607
Molecular FormulaC64H79F2N9O6
Molecular Weight1108.39 g/mol
Exact Mass1107.61
IUPAC Name(2S,4R)-1-[2-[10-[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]decanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(2-methylcyclopenten-1-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESC#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OC5CCN(CCCCCCCCCC(=O)NC(C(=O)N6C[C@H](O)C[C@H]6C(=O)NCc6ccc(C7=C(C)CCC7)cc6)C(C)(C)C)CC5)nc4c3F)c12
InChIInChI=1S/C64H79F2N9O6/c1-6-48-52(65)25-22-42-31-45(76)32-50(55(42)48)57-56(66)58-51(35-67-57)60(74-36-43-23-24-44(37-74)69-43)72-63(71-58)81-47-26-29-73(30-27-47)28-13-11-9-7-8-10-12-17-54(78)70-59(64(3,4)5)62(80)75-38-46(77)33-53(75)61(79)68-34-40-18-20-41(21-19-40)49-16-14-15-39(49)2/h1,18-22,25,31-32,35,43-44,46-47,53,59,69,76-77H,7-17,23-24,26-30,33-34,36-38H2,2-5H3,(H,68,79)(H,70,78)/t43?,44?,46-,53+,59?/m1/s1
InChIKeyNNTJXWMYOBLRRL-RWKWBYEKSA-N
XLogP9.48
TPSA185.38 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001108.39
LogP ≤ 59.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (2S,4R)-1-[2-[10-[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]decanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(2-methylcyclopenten-1-yl)phenyl]methyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

(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
(4R)-1-[(2S)-2-[4-[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]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 174312870
(2S,4R)-1-[(2S)-2-[3-[3-[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]propoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 170278375
(2S,4R)-1-[(2S)-2-[10-[(3R)-3-[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]oxypyrrolidin-1-yl]decanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 170278955
(2S,4R)-1-[(2S)-2-[11-[(3S)-3-[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]oxypyrrolidin-1-yl]undecanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 170278917
(2S)-1-[(2S)-2-[3-[3-[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]propoxy]propanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 171083864
(2S)-1-[2-[11-[4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxypiperidin-1-yl]undecanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(5-methyl-3H-pyrrol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 170276623
(2S,4R)-N-[[2-[6-[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]hexoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 170277410
(2S)-1-[2-[12-[3-[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]oxypyrrolidin-1-yl]dodecanoylamino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 170276950
(2S,4R)-N-[(1S)-3-[4-[11-[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]undecanoyl]piperazin-1-yl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 170277140
(2S,4R)-1-[(2S)-2-[3-[3-[(2S)-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]oxymethyl]pyrrolidin-1-yl]propoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-[2-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]pyrrolidine-2-carboxamide
CID 166536082
12-[(3R)-3-[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]oxypyrrolidin-1-yl]dodecan-2-one
CID 171083625

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[10-[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]decanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(2-methylcyclopenten-1-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[10-[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]decanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(2-methylcyclopenten-1-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 170276607) is (2S,4R)-1-[2-[10-[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]decanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(2-methylcyclopenten-1-yl)phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-[10-[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]decanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(2-methylcyclopenten-1-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[10-[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]decanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(2-methylcyclopenten-1-yl)phenyl]methyl]pyrrolidine-2-carboxamide is C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OC5CCN(CCCCCCCCCC(=O)NC(C(=O)N6C[C@H](O)C[C@H]6C(=O)NCc6ccc(C7=C(C)CCC7)cc6)C(C)(C)C)CC5)nc4c3F)c12.
What is the InChIKey of (2S,4R)-1-[2-[10-[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]decanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(2-methylcyclopenten-1-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is NNTJXWMYOBLRRL-RWKWBYEKSA-N. The full InChI is InChI=1S/C64H79F2N9O6/c1-6-48-52(65)25-22-42-31-45(76)32-50(55(42)48)57-56(66)58-51(35-67-57)60(74-36-43-23-24-44(37-74)69-43)72-63(71-58)81-47-26-29-73(30-27-47)28-13-11-9-7-8-10-12-17-54(78)70-59(64(3,4)5)62(80)75-38-46(77)33-53(75)61(79)68-34-40-18-20-41(21-19-40)49-16-14-15-39(49)2/h1,18-22,25,31-32,35,43-44,46-47,53,59,69,76-77H,7-17,23-24,26-30,33-34,36-38H2,2-5H3,(H,68,79)(H,70,78)/t43?,44?,46-,53+,59?/m1/s1.
What are the key properties of (2S,4R)-1-[2-[10-[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]decanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(2-methylcyclopenten-1-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[10-[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]decanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(2-methylcyclopenten-1-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1108.39 g/mol, XLogP of 9.48, 20 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-[10-[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]decanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(2-methylcyclopenten-1-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 170276607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).