tert-butyl (2S,3R,5S)-5-[3-[2-[5-carbamoyl-6-(trifluoromethyl)-3-pyridinyl]-5-fluoro-4-pyridinyl]propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate;5-[5-fluoro-4-[3-[(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carboxylic acid

C50H53F10N7O9 — CID 158455047

About tert-butyl (2S,3R,5S)-5-[3-[2-[5-carbamoyl-6-(trifluoromethyl)-3-pyridinyl]-5-fluoro-4-pyridinyl]propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate;5-[5-fluoro-4-[3-[(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carboxylic acid

tert-butyl (2S,3R,5S)-5-[3-[2-[5-carbamoyl-6-(trifluoromethyl)-3-pyridinyl]-5-fluoro-4-pyridinyl]propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate;5-[5-fluoro-4-[3-[(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carboxylic acid (PubChem CID 158455047) has the molecular formula C50H53F10N7O9 and a molecular weight of 1085.99 g/mol. Its IUPAC name is tert-butyl (2S,3R,5S)-5-[3-[2-[5-carbamoyl-6-(trifluoromethyl)-3-pyridinyl]-5-fluoro-4-pyridinyl]propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate;5-[5-fluoro-4-[3-[(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: tert-butyl (2S,3R,5S)-5-[3-[2-[5-carbamoyl-6-(trifluoromethyl)-3-pyridinyl]-5-fluoro-4-pyridinyl]propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate;5-[5-fluoro-4-[3-[(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carboxylic acid
• PubChem CID: 158455047
• Molecular Formula: C50H53F10N7O9
• Molecular Weight: 1085.99 g/mol
• Exact Mass: 1085.37
• IUPAC Name: tert-butyl (2S,3R,5S)-5-[3-[2-[5-carbamoyl-6-(trifluoromethyl)-3-pyridinyl]-5-fluoro-4-pyridinyl]propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate;5-[5-fluoro-4-[3-[(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carboxylic acid
• SMILES: C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cc(-c3cnc(C(F)(F)F)c(C(=O)O)c3)ncc2F)N1C(=O)OC(C)(C)C.C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cc(-c3cnc(C(F)(F)F)c(C(N)=O)c3)ncc2F)N1C(=O)OC(C)(C)C
• InChI: InChI=1S/C25H27F5N4O4.C25H26F5N3O5/c1-12-16(26)9-19(34(12)23(37)38-24(2,3)4)20(35)6-5-13-8-18(32-11-17(13)27)14-7-15(22(31)36)21(33-10-14)25(28,29)30;1-12-16(26)9-19(33(12)23(37)38-24(2,3)4)20(34)6-5-13-8-18(31-11-17(13)27)14-7-15(22(35)36)21(32-10-14)25(28,29)30/h7-8,10-12,16,19H,5-6,9H2,1-4H3,(H2,31,36);7-8,10-12,16,19H,5-6,9H2,1-4H3,(H,35,36)/t2*12-,16+,19-/m00/s1
• InChIKey: HELVDHRCIFFWML-GZPOZHHBSA-N
• XLogP: 9.88
• TPSA: 225.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1085.99
LogP ≤ 5	9.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R,5S)-5-[3-[2-[5-carbamoyl-6-(trifluoromethyl)-3-pyridinyl]-5-fluoro-4-pyridinyl]propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate;5-[5-fluoro-4-[3-[(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carboxylic acid?

The IUPAC name of tert-butyl (2S,3R,5S)-5-[3-[2-[5-carbamoyl-6-(trifluoromethyl)-3-pyridinyl]-5-fluoro-4-pyridinyl]propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate;5-[5-fluoro-4-[3-[(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carboxylic acid (CID 158455047) is tert-butyl (2S,3R,5S)-5-[3-[2-[5-carbamoyl-6-(trifluoromethyl)-3-pyridinyl]-5-fluoro-4-pyridinyl]propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate;5-[5-fluoro-4-[3-[(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carboxylic acid.

What is the SMILES notation for tert-butyl (2S,3R,5S)-5-[3-[2-[5-carbamoyl-6-(trifluoromethyl)-3-pyridinyl]-5-fluoro-4-pyridinyl]propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate;5-[5-fluoro-4-[3-[(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carboxylic acid?

The canonical SMILES for tert-butyl (2S,3R,5S)-5-[3-[2-[5-carbamoyl-6-(trifluoromethyl)-3-pyridinyl]-5-fluoro-4-pyridinyl]propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate;5-[5-fluoro-4-[3-[(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carboxylic acid is C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cc(-c3cnc(C(F)(F)F)c(C(=O)O)c3)ncc2F)N1C(=O)OC(C)(C)C.C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cc(-c3cnc(C(F)(F)F)c(C(N)=O)c3)ncc2F)N1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2S,3R,5S)-5-[3-[2-[5-carbamoyl-6-(trifluoromethyl)-3-pyridinyl]-5-fluoro-4-pyridinyl]propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate;5-[5-fluoro-4-[3-[(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carboxylic acid?

The InChIKey is HELVDHRCIFFWML-GZPOZHHBSA-N. The full InChI is InChI=1S/C25H27F5N4O4.C25H26F5N3O5/c1-12-16(26)9-19(34(12)23(37)38-24(2,3)4)20(35)6-5-13-8-18(32-11-17(13)27)14-7-15(22(31)36)21(33-10-14)25(28,29)30;1-12-16(26)9-19(33(12)23(37)38-24(2,3)4)20(34)6-5-13-8-18(31-11-17(13)27)14-7-15(22(35)36)21(32-10-14)25(28,29)30/h7-8,10-12,16,19H,5-6,9H2,1-4H3,(H2,31,36);7-8,10-12,16,19H,5-6,9H2,1-4H3,(H,35,36)/t2*12-,16+,19-/m00/s1.

What are the key properties of tert-butyl (2S,3R,5S)-5-[3-[2-[5-carbamoyl-6-(trifluoromethyl)-3-pyridinyl]-5-fluoro-4-pyridinyl]propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate;5-[5-fluoro-4-[3-[(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carboxylic acid?

tert-butyl (2S,3R,5S)-5-[3-[2-[5-carbamoyl-6-(trifluoromethyl)-3-pyridinyl]-5-fluoro-4-pyridinyl]propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate;5-[5-fluoro-4-[3-[(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 1085.99 g/mol, XLogP of 9.88, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,3R,5S)-5-[3-[2-[5-carbamoyl-6-(trifluoromethyl)-3-pyridinyl]-5-fluoro-4-pyridinyl]propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate;5-[5-fluoro-4-[3-[(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 158455047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).