tert-butyl (2S,4R)-2-[3-[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propanoyl]-4-fluoropyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[3-[5-cyano-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propanoyl]-4-fluoropyrrolidine-1-carboxylate

C48H50F8N8O7 — CID 158404667

About tert-butyl (2S,4R)-2-[3-[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propanoyl]-4-fluoropyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[3-[5-cyano-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propanoyl]-4-fluoropyrrolidine-1-carboxylate

tert-butyl (2S,4R)-2-[3-[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propanoyl]-4-fluoropyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[3-[5-cyano-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propanoyl]-4-fluoropyrrolidine-1-carboxylate (PubChem CID 158404667) has the molecular formula C48H50F8N8O7 and a molecular weight of 1002.96 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-[3-[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propanoyl]-4-fluoropyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[3-[5-cyano-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propanoyl]-4-fluoropyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,4R)-2-[3-[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propanoyl]-4-fluoropyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[3-[5-cyano-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propanoyl]-4-fluoropyrrolidine-1-carboxylate
• PubChem CID: 158404667
• Molecular Formula: C48H50F8N8O7
• Molecular Weight: 1002.96 g/mol
• Exact Mass: 1002.37
• IUPAC Name: tert-butyl (2S,4R)-2-[3-[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propanoyl]-4-fluoropyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[3-[5-cyano-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propanoyl]-4-fluoropyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)CCc1cc(-c2ccc(C(F)(F)F)nc2)ncc1C#N.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)CCc1cc(-c2ccc(C(F)(F)F)nc2)ncc1C(N)=O
• InChI: InChI=1S/C24H26F4N4O4.C24H24F4N4O3/c1-23(2,3)36-22(35)32-12-15(25)9-18(32)19(33)6-4-13-8-17(30-11-16(13)21(29)34)14-5-7-20(31-10-14)24(26,27)28;1-23(2,3)35-22(34)32-13-17(25)9-19(32)20(33)6-4-14-8-18(30-12-16(14)10-29)15-5-7-21(31-11-15)24(26,27)28/h5,7-8,10-11,15,18H,4,6,9,12H2,1-3H3,(H2,29,34);5,7-8,11-12,17,19H,4,6,9,13H2,1-3H3/t15-,18+;17-,19+/m11/s1
• InChIKey: GYNKHGKNZUCZLK-IXYZAQFTSA-N
• XLogP: 8.99
• TPSA: 211.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1002.96
LogP ≤ 5	8.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-[3-[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propanoyl]-4-fluoropyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[3-[5-cyano-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propanoyl]-4-fluoropyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S,4R)-2-[3-[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propanoyl]-4-fluoropyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[3-[5-cyano-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propanoyl]-4-fluoropyrrolidine-1-carboxylate (CID 158404667) is tert-butyl (2S,4R)-2-[3-[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propanoyl]-4-fluoropyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[3-[5-cyano-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propanoyl]-4-fluoropyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S,4R)-2-[3-[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propanoyl]-4-fluoropyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[3-[5-cyano-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propanoyl]-4-fluoropyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S,4R)-2-[3-[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propanoyl]-4-fluoropyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[3-[5-cyano-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propanoyl]-4-fluoropyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)CCc1cc(-c2ccc(C(F)(F)F)nc2)ncc1C#N.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)CCc1cc(-c2ccc(C(F)(F)F)nc2)ncc1C(N)=O.

What is the InChIKey of tert-butyl (2S,4R)-2-[3-[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propanoyl]-4-fluoropyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[3-[5-cyano-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propanoyl]-4-fluoropyrrolidine-1-carboxylate?

The InChIKey is GYNKHGKNZUCZLK-IXYZAQFTSA-N. The full InChI is InChI=1S/C24H26F4N4O4.C24H24F4N4O3/c1-23(2,3)36-22(35)32-12-15(25)9-18(32)19(33)6-4-13-8-17(30-11-16(13)21(29)34)14-5-7-20(31-10-14)24(26,27)28;1-23(2,3)35-22(34)32-13-17(25)9-19(32)20(33)6-4-14-8-18(30-12-16(14)10-29)15-5-7-21(31-11-15)24(26,27)28/h5,7-8,10-11,15,18H,4,6,9,12H2,1-3H3,(H2,29,34);5,7-8,11-12,17,19H,4,6,9,13H2,1-3H3/t15-,18+;17-,19+/m11/s1.

What are the key properties of tert-butyl (2S,4R)-2-[3-[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propanoyl]-4-fluoropyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[3-[5-cyano-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propanoyl]-4-fluoropyrrolidine-1-carboxylate?

tert-butyl (2S,4R)-2-[3-[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propanoyl]-4-fluoropyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[3-[5-cyano-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propanoyl]-4-fluoropyrrolidine-1-carboxylate has a molecular weight of 1002.96 g/mol, XLogP of 8.99, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,4R)-2-[3-[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propanoyl]-4-fluoropyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[3-[5-cyano-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propanoyl]-4-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 158404667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).