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

C48H50F8N8O7 — CID 157122909

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

tert-butyl (4R)-2-[3-[5-carbamoyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanoyl]-4-fluoropyrrolidine-1-carboxylate;tert-butyl (4R)-2-[3-[5-cyano-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanoyl]-4-fluoropyrrolidine-1-carboxylate (PubChem CID 157122909) has the molecular formula C48H50F8N8O7 and a molecular weight of 1002.96 g/mol. Its IUPAC name is tert-butyl (4R)-2-[3-[5-carbamoyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanoyl]-4-fluoropyrrolidine-1-carboxylate;tert-butyl (4R)-2-[3-[5-cyano-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanoyl]-4-fluoropyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4R)-2-[3-[5-carbamoyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanoyl]-4-fluoropyrrolidine-1-carboxylate;tert-butyl (4R)-2-[3-[5-cyano-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanoyl]-4-fluoropyrrolidine-1-carboxylate
• PubChem CID: 157122909
• Molecular Formula: C48H50F8N8O7
• Molecular Weight: 1002.96 g/mol
• Exact Mass: 1002.37
• IUPAC Name: tert-butyl (4R)-2-[3-[5-carbamoyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanoyl]-4-fluoropyrrolidine-1-carboxylate;tert-butyl (4R)-2-[3-[5-cyano-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanoyl]-4-fluoropyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C[C@H](F)CC1C(=O)CCc1cc(-c2ccc(C(F)(F)F)nc2)c(C#N)cn1.CC(C)(C)OC(=O)N1C[C@H](F)CC1C(=O)CCc1cc(-c2ccc(C(F)(F)F)nc2)c(C(N)=O)cn1
• InChI: InChI=1S/C24H26F4N4O4.C24H24F4N4O3/c1-23(2,3)36-22(35)32-12-14(25)8-18(32)19(33)6-5-15-9-16(17(11-30-15)21(29)34)13-4-7-20(31-10-13)24(26,27)28;1-23(2,3)35-22(34)32-13-16(25)8-19(32)20(33)6-5-17-9-18(15(10-29)12-30-17)14-4-7-21(31-11-14)24(26,27)28/h4,7,9-11,14,18H,5-6,8,12H2,1-3H3,(H2,29,34);4,7,9,11-12,16,19H,5-6,8,13H2,1-3H3/t14-,18?;16-,19?/m11/s1
• InChIKey: AIEKXNLHJCWWBH-SVEXMMNUSA-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 (4R)-2-[3-[5-carbamoyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanoyl]-4-fluoropyrrolidine-1-carboxylate;tert-butyl (4R)-2-[3-[5-cyano-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanoyl]-4-fluoropyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (4R)-2-[3-[5-carbamoyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanoyl]-4-fluoropyrrolidine-1-carboxylate;tert-butyl (4R)-2-[3-[5-cyano-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanoyl]-4-fluoropyrrolidine-1-carboxylate (CID 157122909) is tert-butyl (4R)-2-[3-[5-carbamoyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanoyl]-4-fluoropyrrolidine-1-carboxylate;tert-butyl (4R)-2-[3-[5-cyano-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanoyl]-4-fluoropyrrolidine-1-carboxylate.

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

The canonical SMILES for tert-butyl (4R)-2-[3-[5-carbamoyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanoyl]-4-fluoropyrrolidine-1-carboxylate;tert-butyl (4R)-2-[3-[5-cyano-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanoyl]-4-fluoropyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](F)CC1C(=O)CCc1cc(-c2ccc(C(F)(F)F)nc2)c(C#N)cn1.CC(C)(C)OC(=O)N1C[C@H](F)CC1C(=O)CCc1cc(-c2ccc(C(F)(F)F)nc2)c(C(N)=O)cn1.

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

The InChIKey is AIEKXNLHJCWWBH-SVEXMMNUSA-N. The full InChI is InChI=1S/C24H26F4N4O4.C24H24F4N4O3/c1-23(2,3)36-22(35)32-12-14(25)8-18(32)19(33)6-5-15-9-16(17(11-30-15)21(29)34)13-4-7-20(31-10-13)24(26,27)28;1-23(2,3)35-22(34)32-13-16(25)8-19(32)20(33)6-5-17-9-18(15(10-29)12-30-17)14-4-7-21(31-11-14)24(26,27)28/h4,7,9-11,14,18H,5-6,8,12H2,1-3H3,(H2,29,34);4,7,9,11-12,16,19H,5-6,8,13H2,1-3H3/t14-,18?;16-,19?/m11/s1.

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

tert-butyl (4R)-2-[3-[5-carbamoyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanoyl]-4-fluoropyrrolidine-1-carboxylate;tert-butyl (4R)-2-[3-[5-cyano-4-[6-(trifluoromethyl)-3-pyridinyl]-2-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 (4R)-2-[3-[5-carbamoyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanoyl]-4-fluoropyrrolidine-1-carboxylate;tert-butyl (4R)-2-[3-[5-cyano-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanoyl]-4-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 157122909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).