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

C48H53F7N8O9 — CID 158681133

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

tert-butyl (2R,3S)-2-[3-[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propanoyl]-3-fluoropyrrolidine-1-carboxylate;tert-butyl (2S,3R)-2-[3-[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propanoyl]-3-hydroxypyrrolidine-1-carboxylate (PubChem CID 158681133) has the molecular formula C48H53F7N8O9 and a molecular weight of 1018.98 g/mol. Its IUPAC name is tert-butyl (2R,3S)-2-[3-[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propanoyl]-3-fluoropyrrolidine-1-carboxylate;tert-butyl (2S,3R)-2-[3-[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propanoyl]-3-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R,3S)-2-[3-[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propanoyl]-3-fluoropyrrolidine-1-carboxylate;tert-butyl (2S,3R)-2-[3-[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propanoyl]-3-hydroxypyrrolidine-1-carboxylate
• PubChem CID: 158681133
• Molecular Formula: C48H53F7N8O9
• Molecular Weight: 1018.98 g/mol
• Exact Mass: 1018.38
• IUPAC Name: tert-butyl (2R,3S)-2-[3-[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propanoyl]-3-fluoropyrrolidine-1-carboxylate;tert-butyl (2S,3R)-2-[3-[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propanoyl]-3-hydroxypyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC[C@@H](O)[C@H]1C(=O)CCc1cc(-c2ccc(C(F)(F)F)nc2)ncc1C(N)=O.CC(C)(C)OC(=O)N1CC[C@H](F)[C@H]1C(=O)CCc1cc(-c2ccc(C(F)(F)F)nc2)ncc1C(N)=O
• InChI: InChI=1S/C24H26F4N4O4.C24H27F3N4O5/c1-23(2,3)36-22(35)32-9-8-16(25)20(32)18(33)6-4-13-10-17(30-12-15(13)21(29)34)14-5-7-19(31-11-14)24(26,27)28;1-23(2,3)36-22(35)31-9-8-18(33)20(31)17(32)6-4-13-10-16(29-12-15(13)21(28)34)14-5-7-19(30-11-14)24(25,26)27/h5,7,10-12,16,20H,4,6,8-9H2,1-3H3,(H2,29,34);5,7,10-12,18,20,33H,4,6,8-9H2,1-3H3,(H2,28,34)/t16-,20-;18-,20-/m01/s1
• InChIKey: IFDINJSUHIZCHW-MVVUPKALSA-N
• XLogP: 7.24
• TPSA: 251.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1018.98
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of tert-butyl (2R,3S)-2-[3-[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propanoyl]-3-fluoropyrrolidine-1-carboxylate;tert-butyl (2S,3R)-2-[3-[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propanoyl]-3-hydroxypyrrolidine-1-carboxylate (CID 158681133) is tert-butyl (2R,3S)-2-[3-[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propanoyl]-3-fluoropyrrolidine-1-carboxylate;tert-butyl (2S,3R)-2-[3-[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propanoyl]-3-hydroxypyrrolidine-1-carboxylate.

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

The canonical SMILES for tert-butyl (2R,3S)-2-[3-[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propanoyl]-3-fluoropyrrolidine-1-carboxylate;tert-butyl (2S,3R)-2-[3-[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propanoyl]-3-hydroxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](O)[C@H]1C(=O)CCc1cc(-c2ccc(C(F)(F)F)nc2)ncc1C(N)=O.CC(C)(C)OC(=O)N1CC[C@H](F)[C@H]1C(=O)CCc1cc(-c2ccc(C(F)(F)F)nc2)ncc1C(N)=O.

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

The InChIKey is IFDINJSUHIZCHW-MVVUPKALSA-N. The full InChI is InChI=1S/C24H26F4N4O4.C24H27F3N4O5/c1-23(2,3)36-22(35)32-9-8-16(25)20(32)18(33)6-4-13-10-17(30-12-15(13)21(29)34)14-5-7-19(31-11-14)24(26,27)28;1-23(2,3)36-22(35)31-9-8-18(33)20(31)17(32)6-4-13-10-16(29-12-15(13)21(28)34)14-5-7-19(30-11-14)24(25,26)27/h5,7,10-12,16,20H,4,6,8-9H2,1-3H3,(H2,29,34);5,7,10-12,18,20,33H,4,6,8-9H2,1-3H3,(H2,28,34)/t16-,20-;18-,20-/m01/s1.

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

tert-butyl (2R,3S)-2-[3-[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propanoyl]-3-fluoropyrrolidine-1-carboxylate;tert-butyl (2S,3R)-2-[3-[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propanoyl]-3-hydroxypyrrolidine-1-carboxylate has a molecular weight of 1018.98 g/mol, XLogP of 7.24, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,3S)-2-[3-[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propanoyl]-3-fluoropyrrolidine-1-carboxylate;tert-butyl (2S,3R)-2-[3-[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propanoyl]-3-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 158681133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).