(2S,4R)-1-[(2S)-2-[5-[(2S)-2-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]pentanoylamino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(2-fluorophenyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide

C58H66F3N9O6 — CID 166535847

IUPAC(2S,4R)-1-[(2S)-2-[5-[(2S)-2-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]pentanoylamino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(2-fluorophenyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESC[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)CCCCN1CCC[C@H]1COc1nc(N2CC3CCC(C2)N3)c2cnc(-c3cc(O)cc4cccc(F)c34)c(F)c2n1)C(C)(C)C)c1ccc(-c2ccccc2F)cc1
InChIInChI=1S/C58H66F3N9O6/c1-33(34-17-19-35(20-18-34)42-13-5-6-14-45(42)59)63-55(74)47-27-41(72)31-70(47)56(75)53(58(2,3)4)65-48(73)16-7-8-23-68-24-10-12-39(68)32-76-57-66-52-44(54(67-57)69-29-37-21-22-38(30-69)64-37)28-62-51(50(52)61)43-26-40(71)25-36-11-9-15-46(60)49(36)43/h5-6,9,11,13-15,17-20,25-26,28,33,37-39,41,47,53,64,71-72H,7-8,10,12,16,21-24,27,29-32H2,1-4H3,(H,63,74)(H,65,73)/t33-,37?,38?,39-,41+,47-,53+/m0/s1
InChIKeyBKLQAGQPEIKIQG-SABLSCTGSA-N
MW1042.22 g/mol
LogP7.96
Rot. Bonds16

About (2S,4R)-1-[(2S)-2-[5-[(2S)-2-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]pentanoylamino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(2-fluorophenyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[5-[(2S)-2-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]pentanoylamino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(2-fluorophenyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 166535847) has the molecular formula C58H66F3N9O6 and a molecular weight of 1042.22 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[5-[(2S)-2-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]pentanoylamino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(2-fluorophenyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-2-[5-[(2S)-2-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]pentanoylamino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(2-fluorophenyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide
PubChem CID166535847
Molecular FormulaC58H66F3N9O6
Molecular Weight1042.22 g/mol
Exact Mass1041.51
IUPAC Name(2S,4R)-1-[(2S)-2-[5-[(2S)-2-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]pentanoylamino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(2-fluorophenyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESC[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)CCCCN1CCC[C@H]1COc1nc(N2CC3CCC(C2)N3)c2cnc(-c3cc(O)cc4cccc(F)c34)c(F)c2n1)C(C)(C)C)c1ccc(-c2ccccc2F)cc1
InChIInChI=1S/C58H66F3N9O6/c1-33(34-17-19-35(20-18-34)42-13-5-6-14-45(42)59)63-55(74)47-27-41(72)31-70(47)56(75)53(58(2,3)4)65-48(73)16-7-8-23-68-24-10-12-39(68)32-76-57-66-52-44(54(67-57)69-29-37-21-22-38(30-69)64-37)28-62-51(50(52)61)43-26-40(71)25-36-11-9-15-46(60)49(36)43/h5-6,9,11,13-15,17-20,25-26,28,33,37-39,41,47,53,64,71-72H,7-8,10,12,16,21-24,27,29-32H2,1-4H3,(H,63,74)(H,65,73)/t33-,37?,38?,39-,41+,47-,53+/m0/s1
InChIKeyBKLQAGQPEIKIQG-SABLSCTGSA-N
XLogP7.96
TPSA185.38 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001042.22
LogP ≤ 57.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (2S,4R)-1-[(2S)-2-[5-[(2S)-2-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]pentanoylamino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(2-fluorophenyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[5-[(2S)-2-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]pentanoylamino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(2-fluorophenyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2S)-2-[5-[(2S)-2-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]pentanoylamino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(2-fluorophenyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide (CID 166535847) is (2S,4R)-1-[(2S)-2-[5-[(2S)-2-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]pentanoylamino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(2-fluorophenyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2S)-2-[5-[(2S)-2-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]pentanoylamino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(2-fluorophenyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2S)-2-[5-[(2S)-2-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]pentanoylamino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(2-fluorophenyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide is C[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)CCCCN1CCC[C@H]1COc1nc(N2CC3CCC(C2)N3)c2cnc(-c3cc(O)cc4cccc(F)c34)c(F)c2n1)C(C)(C)C)c1ccc(-c2ccccc2F)cc1.
What is the InChIKey of (2S,4R)-1-[(2S)-2-[5-[(2S)-2-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]pentanoylamino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(2-fluorophenyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide?
The InChIKey is BKLQAGQPEIKIQG-SABLSCTGSA-N. The full InChI is InChI=1S/C58H66F3N9O6/c1-33(34-17-19-35(20-18-34)42-13-5-6-14-45(42)59)63-55(74)47-27-41(72)31-70(47)56(75)53(58(2,3)4)65-48(73)16-7-8-23-68-24-10-12-39(68)32-76-57-66-52-44(54(67-57)69-29-37-21-22-38(30-69)64-37)28-62-51(50(52)61)43-26-40(71)25-36-11-9-15-46(60)49(36)43/h5-6,9,11,13-15,17-20,25-26,28,33,37-39,41,47,53,64,71-72H,7-8,10,12,16,21-24,27,29-32H2,1-4H3,(H,63,74)(H,65,73)/t33-,37?,38?,39-,41+,47-,53+/m0/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-[5-[(2S)-2-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]pentanoylamino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(2-fluorophenyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide?
(2S,4R)-1-[(2S)-2-[5-[(2S)-2-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]pentanoylamino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(2-fluorophenyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 1042.22 g/mol, XLogP of 7.96, 16 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-[5-[(2S)-2-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]pentanoylamino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(2-fluorophenyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 166535847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).