tert-butyl (2S,3R,5S)-3-fluoro-2-methyl-5-[3-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]pyrrolidine-1-carboxylate;tert-butyl (2S,3S,5S)-3-hydroxy-2-methyl-5-[3-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]pyrrolidine-1-carboxylate

C46H53F7N8O7 — CID 158261239

About tert-butyl (2S,3R,5S)-3-fluoro-2-methyl-5-[3-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]pyrrolidine-1-carboxylate;tert-butyl (2S,3S,5S)-3-hydroxy-2-methyl-5-[3-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]pyrrolidine-1-carboxylate

tert-butyl (2S,3R,5S)-3-fluoro-2-methyl-5-[3-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]pyrrolidine-1-carboxylate;tert-butyl (2S,3S,5S)-3-hydroxy-2-methyl-5-[3-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]pyrrolidine-1-carboxylate (PubChem CID 158261239) has the molecular formula C46H53F7N8O7 and a molecular weight of 962.96 g/mol. Its IUPAC name is tert-butyl (2S,3R,5S)-3-fluoro-2-methyl-5-[3-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]pyrrolidine-1-carboxylate;tert-butyl (2S,3S,5S)-3-hydroxy-2-methyl-5-[3-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,3R,5S)-3-fluoro-2-methyl-5-[3-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]pyrrolidine-1-carboxylate;tert-butyl (2S,3S,5S)-3-hydroxy-2-methyl-5-[3-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]pyrrolidine-1-carboxylate
• PubChem CID: 158261239
• Molecular Formula: C46H53F7N8O7
• Molecular Weight: 962.96 g/mol
• Exact Mass: 962.39
• IUPAC Name: tert-butyl (2S,3R,5S)-3-fluoro-2-methyl-5-[3-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]pyrrolidine-1-carboxylate;tert-butyl (2S,3S,5S)-3-hydroxy-2-methyl-5-[3-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]pyrrolidine-1-carboxylate
• SMILES: C[C@H]1[C@@H](O)C[C@@H](C(=O)CCc2ccnc(-c3cnc(C(F)(F)F)nc3)c2)N1C(=O)OC(C)(C)C.C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2ccnc(-c3cnc(C(F)(F)F)nc3)c2)N1C(=O)OC(C)(C)C
• InChI: InChI=1S/C23H26F4N4O3.C23H27F3N4O4/c1-13-16(24)10-18(31(13)21(33)34-22(2,3)4)19(32)6-5-14-7-8-28-17(9-14)15-11-29-20(30-12-15)23(25,26)27;1-13-19(32)10-17(30(13)21(33)34-22(2,3)4)18(31)6-5-14-7-8-27-16(9-14)15-11-28-20(29-12-15)23(24,25)26/h7-9,11-13,16,18H,5-6,10H2,1-4H3;7-9,11-13,17,19,32H,5-6,10H2,1-4H3/t13-,16+,18-;13-,17-,19-/m00/s1
• InChIKey: GHWXXAOSYHXPOY-OURDNKFVSA-N
• XLogP: 8.61
• TPSA: 190.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	962.96
LogP ≤ 5	8.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R,5S)-3-fluoro-2-methyl-5-[3-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]pyrrolidine-1-carboxylate;tert-butyl (2S,3S,5S)-3-hydroxy-2-methyl-5-[3-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S,3R,5S)-3-fluoro-2-methyl-5-[3-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]pyrrolidine-1-carboxylate;tert-butyl (2S,3S,5S)-3-hydroxy-2-methyl-5-[3-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]pyrrolidine-1-carboxylate (CID 158261239) is tert-butyl (2S,3R,5S)-3-fluoro-2-methyl-5-[3-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]pyrrolidine-1-carboxylate;tert-butyl (2S,3S,5S)-3-hydroxy-2-methyl-5-[3-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S,3R,5S)-3-fluoro-2-methyl-5-[3-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]pyrrolidine-1-carboxylate;tert-butyl (2S,3S,5S)-3-hydroxy-2-methyl-5-[3-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S,3R,5S)-3-fluoro-2-methyl-5-[3-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]pyrrolidine-1-carboxylate;tert-butyl (2S,3S,5S)-3-hydroxy-2-methyl-5-[3-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]pyrrolidine-1-carboxylate is C[C@H]1[C@@H](O)C[C@@H](C(=O)CCc2ccnc(-c3cnc(C(F)(F)F)nc3)c2)N1C(=O)OC(C)(C)C.C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2ccnc(-c3cnc(C(F)(F)F)nc3)c2)N1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2S,3R,5S)-3-fluoro-2-methyl-5-[3-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]pyrrolidine-1-carboxylate;tert-butyl (2S,3S,5S)-3-hydroxy-2-methyl-5-[3-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]pyrrolidine-1-carboxylate?

The InChIKey is GHWXXAOSYHXPOY-OURDNKFVSA-N. The full InChI is InChI=1S/C23H26F4N4O3.C23H27F3N4O4/c1-13-16(24)10-18(31(13)21(33)34-22(2,3)4)19(32)6-5-14-7-8-28-17(9-14)15-11-29-20(30-12-15)23(25,26)27;1-13-19(32)10-17(30(13)21(33)34-22(2,3)4)18(31)6-5-14-7-8-27-16(9-14)15-11-28-20(29-12-15)23(24,25)26/h7-9,11-13,16,18H,5-6,10H2,1-4H3;7-9,11-13,17,19,32H,5-6,10H2,1-4H3/t13-,16+,18-;13-,17-,19-/m00/s1.

What are the key properties of tert-butyl (2S,3R,5S)-3-fluoro-2-methyl-5-[3-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]pyrrolidine-1-carboxylate;tert-butyl (2S,3S,5S)-3-hydroxy-2-methyl-5-[3-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]pyrrolidine-1-carboxylate?

tert-butyl (2S,3R,5S)-3-fluoro-2-methyl-5-[3-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]pyrrolidine-1-carboxylate;tert-butyl (2S,3S,5S)-3-hydroxy-2-methyl-5-[3-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]pyrrolidine-1-carboxylate has a molecular weight of 962.96 g/mol, XLogP of 8.61, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,3R,5S)-3-fluoro-2-methyl-5-[3-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]pyrrolidine-1-carboxylate;tert-butyl (2S,3S,5S)-3-hydroxy-2-methyl-5-[3-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 158261239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).