(2S,4R)-1-[(2S)-2-[(2S)-2-[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]propyl]-5-oxopyrrolidin-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-[2-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]pyrrolidine-2-carboxamide

C62H67F5N10O6 — CID 166535748

About (2S,4R)-1-[(2S)-2-[(2S)-2-[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]propyl]-5-oxopyrrolidin-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-[2-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[(2S)-2-[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]propyl]-5-oxopyrrolidin-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-[2-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 166535748) has the molecular formula C62H67F5N10O6 and a molecular weight of 1143.27 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[(2S)-2-[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]propyl]-5-oxopyrrolidin-1-yl]-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-[(2S)-2-[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]propyl]-5-oxopyrrolidin-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-[2-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 166535748
• Molecular Formula: C62H67F5N10O6
• Molecular Weight: 1143.27 g/mol
• Exact Mass: 1142.52
• IUPAC Name: (2S,4R)-1-[(2S)-2-[(2S)-2-[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]propyl]-5-oxopyrrolidin-1-yl]-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]5CCCN5CCC[C@H]5CCC(=O)N5[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/C62H67F5N10O6/c1-6-44-48(63)21-17-37-26-42(78)27-46(51(37)44)53-52(64)54-47(29-69-53)57(75-30-38-18-19-39(31-75)71-38)73-60(72-54)83-33-41-11-9-25-74(41)24-8-10-40-20-22-50(80)77(40)56(61(3,4)5)59(82)76-32-43(79)28-49(76)58(81)70-34(2)35-13-15-36(16-14-35)45-12-7-23-68-55(45)62(65,66)67/h1,7,12-17,21,23,26-27,29,34,38-41,43,49,56,71,78-79H,8-11,18-20,22,24-25,28,30-33H2,2-5H3,(H,70,81)/t34-,38?,39?,40-,41-,43+,49-,56+/m0/s1
• InChIKey: ARJYKEDTWGGSIC-LVJBHFIASA-N
• XLogP: 8.70
• TPSA: 189.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1143.27
LogP ≤ 5	8.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[(2S)-2-[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]propyl]-5-oxopyrrolidin-1-yl]-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-[(2S)-2-[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]propyl]-5-oxopyrrolidin-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-[2-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]pyrrolidine-2-carboxamide (CID 166535748) is (2S,4R)-1-[(2S)-2-[(2S)-2-[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]propyl]-5-oxopyrrolidin-1-yl]-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-[(2S)-2-[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]propyl]-5-oxopyrrolidin-1-yl]-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-[(2S)-2-[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]propyl]-5-oxopyrrolidin-1-yl]-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]5CCCN5CCC[C@H]5CCC(=O)N5[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-[(2S)-2-[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]propyl]-5-oxopyrrolidin-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-[2-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is ARJYKEDTWGGSIC-LVJBHFIASA-N. The full InChI is InChI=1S/C62H67F5N10O6/c1-6-44-48(63)21-17-37-26-42(78)27-46(51(37)44)53-52(64)54-47(29-69-53)57(75-30-38-18-19-39(31-75)71-38)73-60(72-54)83-33-41-11-9-25-74(41)24-8-10-40-20-22-50(80)77(40)56(61(3,4)5)59(82)76-32-43(79)28-49(76)58(81)70-34(2)35-13-15-36(16-14-35)45-12-7-23-68-55(45)62(65,66)67/h1,7,12-17,21,23,26-27,29,34,38-41,43,49,56,71,78-79H,8-11,18-20,22,24-25,28,30-33H2,2-5H3,(H,70,81)/t34-,38?,39?,40-,41-,43+,49-,56+/m0/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[(2S)-2-[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]propyl]-5-oxopyrrolidin-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-[2-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[(2S)-2-[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]propyl]-5-oxopyrrolidin-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-[2-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1143.27 g/mol, XLogP of 8.70, 15 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[(2S)-2-[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]propyl]-5-oxopyrrolidin-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-[2-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 166535748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).