(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

C61H67F5N10O7 — CID 166536082

About (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

(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 (PubChem CID 166536082) has the molecular formula C61H67F5N10O7 and a molecular weight of 1147.26 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 166536082
• Molecular Formula: C61H67F5N10O7
• Molecular Weight: 1147.26 g/mol
• Exact Mass: 1146.51
• IUPAC Name: (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
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OC[C@@H]5CCCN5CCCOCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)c5ccc(-c6cccnc6C(F)(F)F)cc5)C(C)(C)C)nc4c3F)c12
• InChI: InChI=1S/C61H67F5N10O7/c1-6-43-47(62)19-16-37-26-41(77)27-45(50(37)43)52-51(63)53-46(29-68-52)56(75-30-38-17-18-39(31-75)70-38)73-59(72-53)83-33-40-10-8-22-74(40)23-9-24-82-25-20-49(79)71-55(60(3,4)5)58(81)76-32-42(78)28-48(76)57(80)69-34(2)35-12-14-36(15-13-35)44-11-7-21-67-54(44)61(64,65)66/h1,7,11-16,19,21,26-27,29,34,38-40,42,48,55,70,77-78H,8-10,17-18,20,22-25,28,30-33H2,2-5H3,(H,69,80)(H,71,79)/t34-,38?,39?,40-,42+,48-,55+/m0/s1
• InChIKey: WFUPCBJIKBDNBF-OPMKTXIWSA-N
• XLogP: 7.84
• TPSA: 207.50 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1147.26
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

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-[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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OC[C@@H]5CCCN5CCCOCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)c5ccc(-c6cccnc6C(F)(F)F)cc5)C(C)(C)C)nc4c3F)c12.

What is the InChIKey of (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?

The InChIKey is WFUPCBJIKBDNBF-OPMKTXIWSA-N. The full InChI is InChI=1S/C61H67F5N10O7/c1-6-43-47(62)19-16-37-26-41(77)27-45(50(37)43)52-51(63)53-46(29-68-52)56(75-30-38-17-18-39(31-75)70-38)73-59(72-53)83-33-40-10-8-22-74(40)23-9-24-82-25-20-49(79)71-55(60(3,4)5)58(81)76-32-42(78)28-48(76)57(80)69-34(2)35-12-14-36(15-13-35)44-11-7-21-67-54(44)61(64,65)66/h1,7,11-16,19,21,26-27,29,34,38-40,42,48,55,70,77-78H,8-10,17-18,20,22-25,28,30-33H2,2-5H3,(H,69,80)(H,71,79)/t34-,38?,39?,40-,42+,48-,55+/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 1147.26 g/mol, XLogP of 7.84, 18 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 166536082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).