(2S,4R)-1-[(2S)-2-[5-[(2S,3R)-2-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-oxo-2H-isoquinolin-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-3-(trifluoromethyl)azetidin-1-yl]pentanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C55H63F4N11O6S — CID 166535259

About (2S,4R)-1-[(2S)-2-[5-[(2S,3R)-2-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-oxo-2H-isoquinolin-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-3-(trifluoromethyl)azetidin-1-yl]pentanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[5-[(2S,3R)-2-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-oxo-2H-isoquinolin-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-3-(trifluoromethyl)azetidin-1-yl]pentanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 166535259) has the molecular formula C55H63F4N11O6S and a molecular weight of 1082.24 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[5-[(2S,3R)-2-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-oxo-2H-isoquinolin-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-3-(trifluoromethyl)azetidin-1-yl]pentanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[5-[(2S,3R)-2-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-oxo-2H-isoquinolin-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-3-(trifluoromethyl)azetidin-1-yl]pentanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 166535259
• Molecular Formula: C55H63F4N11O6S
• Molecular Weight: 1082.24 g/mol
• Exact Mass: 1081.46
• IUPAC Name: (2S,4R)-1-[(2S)-2-[5-[(2S,3R)-2-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-oxo-2H-isoquinolin-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-3-(trifluoromethyl)azetidin-1-yl]pentanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCN2C[C@@H](C(F)(F)F)[C@H]2COc2nc(N3CC4CCC(C3)N4)c3cnc(-c4[nH]c(=O)cc5ccccc45)c(F)c3n2)C(C)(C)C)cc1
• InChI: InChI=1S/C55H63F4N11O6S/c1-29(31-13-15-32(16-14-31)48-30(2)61-28-77-48)62-51(74)40-21-36(71)25-70(40)52(75)49(54(3,4)5)65-42(72)12-8-9-19-68-26-39(55(57,58)59)41(68)27-76-53-66-45-38(50(67-53)69-23-34-17-18-35(24-69)63-34)22-60-47(44(45)56)46-37-11-7-6-10-33(37)20-43(73)64-46/h6-7,10-11,13-16,20,22,28-29,34-36,39-41,49,63,71H,8-9,12,17-19,21,23-27H2,1-5H3,(H,62,74)(H,64,73)(H,65,72)/t29-,34?,35?,36+,39+,40-,41+,49+/m0/s1
• InChIKey: CWJZJCMAXYCSHF-ROGKVHJPSA-N
• XLogP: 6.83
• TPSA: 210.90 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1082.24
LogP ≤ 5	6.83
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-[5-[(2S,3R)-2-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-oxo-2H-isoquinolin-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-3-(trifluoromethyl)azetidin-1-yl]pentanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-[5-[(2S,3R)-2-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-oxo-2H-isoquinolin-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-3-(trifluoromethyl)azetidin-1-yl]pentanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 166535259) is (2S,4R)-1-[(2S)-2-[5-[(2S,3R)-2-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-oxo-2H-isoquinolin-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-3-(trifluoromethyl)azetidin-1-yl]pentanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-[5-[(2S,3R)-2-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-oxo-2H-isoquinolin-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-3-(trifluoromethyl)azetidin-1-yl]pentanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-[5-[(2S,3R)-2-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-oxo-2H-isoquinolin-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-3-(trifluoromethyl)azetidin-1-yl]pentanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCN2C[C@@H](C(F)(F)F)[C@H]2COc2nc(N3CC4CCC(C3)N4)c3cnc(-c4[nH]c(=O)cc5ccccc45)c(F)c3n2)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[5-[(2S,3R)-2-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-oxo-2H-isoquinolin-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-3-(trifluoromethyl)azetidin-1-yl]pentanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is CWJZJCMAXYCSHF-ROGKVHJPSA-N. The full InChI is InChI=1S/C55H63F4N11O6S/c1-29(31-13-15-32(16-14-31)48-30(2)61-28-77-48)62-51(74)40-21-36(71)25-70(40)52(75)49(54(3,4)5)65-42(72)12-8-9-19-68-26-39(55(57,58)59)41(68)27-76-53-66-45-38(50(67-53)69-23-34-17-18-35(24-69)63-34)22-60-47(44(45)56)46-37-11-7-6-10-33(37)20-43(73)64-46/h6-7,10-11,13-16,20,22,28-29,34-36,39-41,49,63,71H,8-9,12,17-19,21,23-27H2,1-5H3,(H,62,74)(H,64,73)(H,65,72)/t29-,34?,35?,36+,39+,40-,41+,49+/m0/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[5-[(2S,3R)-2-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-oxo-2H-isoquinolin-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-3-(trifluoromethyl)azetidin-1-yl]pentanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[5-[(2S,3R)-2-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-oxo-2H-isoquinolin-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-3-(trifluoromethyl)azetidin-1-yl]pentanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1082.24 g/mol, XLogP of 6.83, 16 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-[5-[(2S,3R)-2-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-oxo-2H-isoquinolin-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-3-(trifluoromethyl)azetidin-1-yl]pentanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 166535259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).