(2S,4R)-1-[(2S)-2-[3-[3-[(2S)-2-[[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-2-yl]oxymethyl]pyrrolidin-1-yl]propoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(2,4,6-trifluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide

C59H64ClF5N10O6S — CID 167239167

About (2S,4R)-1-[(2S)-2-[3-[3-[(2S)-2-[[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-2-yl]oxymethyl]pyrrolidin-1-yl]propoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(2,4,6-trifluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[3-[3-[(2S)-2-[[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-2-yl]oxymethyl]pyrrolidin-1-yl]propoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(2,4,6-trifluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 167239167) has the molecular formula C59H64ClF5N10O6S and a molecular weight of 1171.73 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[3-[3-[(2S)-2-[[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-2-yl]oxymethyl]pyrrolidin-1-yl]propoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(2,4,6-trifluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[3-[3-[(2S)-2-[[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-2-yl]oxymethyl]pyrrolidin-1-yl]propoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(2,4,6-trifluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 167239167
• Molecular Formula: C59H64ClF5N10O6S
• Molecular Weight: 1171.73 g/mol
• Exact Mass: 1170.43
• IUPAC Name: (2S,4R)-1-[(2S)-2-[3-[3-[(2S)-2-[[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-2-yl]oxymethyl]pyrrolidin-1-yl]propoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(2,4,6-trifluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: C[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)CCOCCCN1CCC[C@H]1COc1nc(N2CC3CCC(C2)N3)c2cc(Cl)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(F)c2n1)C(C)(C)C)c1ccc(-c2c(F)cc(F)cc2F)cc1
• InChI: InChI=1S/C59H64ClF5N10O6S/c1-30(31-8-10-32(11-9-31)47-43(63)21-33(61)22-44(47)64)68-56(78)45-23-37(76)28-75(45)57(79)53(59(2,3)4)70-46(77)16-20-80-19-6-18-73-17-5-7-36(73)29-81-58-71-51-39(55(72-58)74-26-34-12-13-35(27-74)69-34)24-41(60)49(50(51)65)38-14-15-42(62)52-48(38)40(25-66)54(67)82-52/h8-11,14-15,21-22,24,30,34-37,45,53,69,76H,5-7,12-13,16-20,23,26-29,67H2,1-4H3,(H,68,78)(H,70,77)/t30-,34?,35?,36-,37+,45-,53+/m0/s1
• InChIKey: AFJVQOMKQMRJQE-BXMMLQGZSA-N
• XLogP: 8.93
• TPSA: 211.30 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1171.73
LogP ≤ 5	8.93
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

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-[3-[3-[(2S)-2-[[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-2-yl]oxymethyl]pyrrolidin-1-yl]propoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(2,4,6-trifluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-[3-[3-[(2S)-2-[[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-2-yl]oxymethyl]pyrrolidin-1-yl]propoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(2,4,6-trifluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 167239167) is (2S,4R)-1-[(2S)-2-[3-[3-[(2S)-2-[[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-2-yl]oxymethyl]pyrrolidin-1-yl]propoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(2,4,6-trifluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-[3-[3-[(2S)-2-[[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-2-yl]oxymethyl]pyrrolidin-1-yl]propoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(2,4,6-trifluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-[3-[3-[(2S)-2-[[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-2-yl]oxymethyl]pyrrolidin-1-yl]propoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(2,4,6-trifluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide is C[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)CCOCCCN1CCC[C@H]1COc1nc(N2CC3CCC(C2)N3)c2cc(Cl)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(F)c2n1)C(C)(C)C)c1ccc(-c2c(F)cc(F)cc2F)cc1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[3-[3-[(2S)-2-[[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-2-yl]oxymethyl]pyrrolidin-1-yl]propoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(2,4,6-trifluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is AFJVQOMKQMRJQE-BXMMLQGZSA-N. The full InChI is InChI=1S/C59H64ClF5N10O6S/c1-30(31-8-10-32(11-9-31)47-43(63)21-33(61)22-44(47)64)68-56(78)45-23-37(76)28-75(45)57(79)53(59(2,3)4)70-46(77)16-20-80-19-6-18-73-17-5-7-36(73)29-81-58-71-51-39(55(72-58)74-26-34-12-13-35(27-74)69-34)24-41(60)49(50(51)65)38-14-15-42(62)52-48(38)40(25-66)54(67)82-52/h8-11,14-15,21-22,24,30,34-37,45,53,69,76H,5-7,12-13,16-20,23,26-29,67H2,1-4H3,(H,68,78)(H,70,77)/t30-,34?,35?,36-,37+,45-,53+/m0/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[3-[3-[(2S)-2-[[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-2-yl]oxymethyl]pyrrolidin-1-yl]propoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(2,4,6-trifluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[3-[3-[(2S)-2-[[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-2-yl]oxymethyl]pyrrolidin-1-yl]propoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(2,4,6-trifluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1171.73 g/mol, XLogP of 8.93, 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-[[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-2-yl]oxymethyl]pyrrolidin-1-yl]propoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(2,4,6-trifluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 167239167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).