(2S,4R)-1-[(2S)-2-[3-[3-[(2S,3R)-2-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-3-methylazetidin-1-yl]propoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C54H68F4N12O6S — CID 166535795

About (2S,4R)-1-[(2S)-2-[3-[3-[(2S,3R)-2-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-3-methylazetidin-1-yl]propoxy]propanoylamino]-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-[3-[3-[(2S,3R)-2-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-3-methylazetidin-1-yl]propoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 166535795) has the molecular formula C54H68F4N12O6S and a molecular weight of 1089.27 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[3-[3-[(2S,3R)-2-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-3-methylazetidin-1-yl]propoxy]propanoylamino]-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-[3-[3-[(2S,3R)-2-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-3-methylazetidin-1-yl]propoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 166535795
• Molecular Formula: C54H68F4N12O6S
• Molecular Weight: 1089.27 g/mol
• Exact Mass: 1088.50
• IUPAC Name: (2S,4R)-1-[(2S)-2-[3-[3-[(2S,3R)-2-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-3-methylazetidin-1-yl]propoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: Cc1cc(N)nc(-c2ncc3c(N4CC5CCC(C4)N5)nc(OC[C@@H]4[C@H](C)CN4CCCOCCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)N[C@@H](C)c4ccc(-c5scnc5C)cc4)C(C)(C)C)nc3c2F)c1C(F)(F)F
• InChI: InChI=1S/C54H68F4N12O6S/c1-28-19-40(59)64-45(42(28)54(56,57)58)46-43(55)44-37(21-60-46)49(69-23-34-13-14-35(24-69)63-34)67-52(66-44)76-26-39-29(2)22-68(39)16-8-17-75-18-15-41(72)65-48(53(5,6)7)51(74)70-25-36(71)20-38(70)50(73)62-30(3)32-9-11-33(12-10-32)47-31(4)61-27-77-47/h9-12,19,21,27,29-30,34-36,38-39,48,63,71H,8,13-18,20,22-26H2,1-7H3,(H2,59,64)(H,62,73)(H,65,72)/t29-,30+,34?,35?,36-,38+,39-,48-/m1/s1
• InChIKey: IESVPRKEQAXZAA-OUMXEGIZSA-N
• XLogP: 6.37
• TPSA: 226.18 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1089.27
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

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,3R)-2-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-3-methylazetidin-1-yl]propoxy]propanoylamino]-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-[3-[3-[(2S,3R)-2-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-3-methylazetidin-1-yl]propoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 166535795) is (2S,4R)-1-[(2S)-2-[3-[3-[(2S,3R)-2-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-3-methylazetidin-1-yl]propoxy]propanoylamino]-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-[3-[3-[(2S,3R)-2-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-3-methylazetidin-1-yl]propoxy]propanoylamino]-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-[3-[3-[(2S,3R)-2-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-3-methylazetidin-1-yl]propoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1cc(N)nc(-c2ncc3c(N4CC5CCC(C4)N5)nc(OC[C@@H]4[C@H](C)CN4CCCOCCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)N[C@@H](C)c4ccc(-c5scnc5C)cc4)C(C)(C)C)nc3c2F)c1C(F)(F)F.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[3-[3-[(2S,3R)-2-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-3-methylazetidin-1-yl]propoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is IESVPRKEQAXZAA-OUMXEGIZSA-N. The full InChI is InChI=1S/C54H68F4N12O6S/c1-28-19-40(59)64-45(42(28)54(56,57)58)46-43(55)44-37(21-60-46)49(69-23-34-13-14-35(24-69)63-34)67-52(66-44)76-26-39-29(2)22-68(39)16-8-17-75-18-15-41(72)65-48(53(5,6)7)51(74)70-25-36(71)20-38(70)50(73)62-30(3)32-9-11-33(12-10-32)47-31(4)61-27-77-47/h9-12,19,21,27,29-30,34-36,38-39,48,63,71H,8,13-18,20,22-26H2,1-7H3,(H2,59,64)(H,62,73)(H,65,72)/t29-,30+,34?,35?,36-,38+,39-,48-/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[3-[3-[(2S,3R)-2-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-3-methylazetidin-1-yl]propoxy]propanoylamino]-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-[3-[3-[(2S,3R)-2-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-3-methylazetidin-1-yl]propoxy]propanoylamino]-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 1089.27 g/mol, XLogP of 6.37, 18 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[3-[3-[(2S,3R)-2-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-3-methylazetidin-1-yl]propoxy]propanoylamino]-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 166535795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).