(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-(3-fluorophenyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide

C58H66F3N9O6 — CID 166535792

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-(3-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-(3-fluorophenyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 166535792) 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-(3-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-(3-fluorophenyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide
• PubChem CID: 166535792
• Molecular Formula: C58H66F3N9O6
• Molecular Weight: 1042.22 g/mol
• Exact Mass: 1041.51
• 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-(3-fluorophenyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide
• SMILES: 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(-c2cccc(F)c2)cc1
• InChI: InChI=1S/C58H66F3N9O6/c1-33(34-16-18-35(19-17-34)36-10-7-12-38(59)24-36)63-55(74)47-27-43(72)31-70(47)56(75)53(58(2,3)4)65-48(73)15-5-6-22-68-23-9-13-41(68)32-76-57-66-52-45(54(67-57)69-29-39-20-21-40(30-69)64-39)28-62-51(50(52)61)44-26-42(71)25-37-11-8-14-46(60)49(37)44/h7-8,10-12,14,16-19,24-26,28,33,39-41,43,47,53,64,71-72H,5-6,9,13,15,20-23,27,29-32H2,1-4H3,(H,63,74)(H,65,73)/t33-,39?,40?,41-,43+,47-,53+/m0/s1
• InChIKey: XEEZGTWJDRHGBH-UXBVKZJSSA-N
• XLogP: 7.96
• TPSA: 185.38 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1042.22
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

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-(3-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-(3-fluorophenyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide (CID 166535792) 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-(3-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-(3-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-(3-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(-c2cccc(F)c2)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-(3-fluorophenyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide?

The InChIKey is XEEZGTWJDRHGBH-UXBVKZJSSA-N. The full InChI is InChI=1S/C58H66F3N9O6/c1-33(34-16-18-35(19-17-34)36-10-7-12-38(59)24-36)63-55(74)47-27-43(72)31-70(47)56(75)53(58(2,3)4)65-48(73)15-5-6-22-68-23-9-13-41(68)32-76-57-66-52-45(54(67-57)69-29-39-20-21-40(30-69)64-39)28-62-51(50(52)61)44-26-42(71)25-37-11-8-14-46(60)49(37)44/h7-8,10-12,14,16-19,24-26,28,33,39-41,43,47,53,64,71-72H,5-6,9,13,15,20-23,27,29-32H2,1-4H3,(H,63,74)(H,65,73)/t33-,39?,40?,41-,43+,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-(3-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-(3-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-(3-fluorophenyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 166535792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).