tert-butyl (2S,3R,5S)-5-[3-(2-bromo-5-fluoro-4-pyridinyl)propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate;[5-ethoxycarbonyl-6-(trifluoromethyl)-3-pyridinyl]boronic acid;ethyl 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-carboxylate;methane

C55H66BBrF10N6O12 — CID 159060338

About tert-butyl (2S,3R,5S)-5-[3-(2-bromo-5-fluoro-4-pyridinyl)propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate;[5-ethoxycarbonyl-6-(trifluoromethyl)-3-pyridinyl]boronic acid;ethyl 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-carboxylate;methane

tert-butyl (2S,3R,5S)-5-[3-(2-bromo-5-fluoro-4-pyridinyl)propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate;[5-ethoxycarbonyl-6-(trifluoromethyl)-3-pyridinyl]boronic acid;ethyl 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-carboxylate;methane (PubChem CID 159060338) has the molecular formula C55H66BBrF10N6O12 and a molecular weight of 1283.86 g/mol. Its IUPAC name is tert-butyl (2S,3R,5S)-5-[3-(2-bromo-5-fluoro-4-pyridinyl)propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate;[5-ethoxycarbonyl-6-(trifluoromethyl)-3-pyridinyl]boronic acid;ethyl 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-carboxylate;methane.

Molecular Properties

• Compound Name: tert-butyl (2S,3R,5S)-5-[3-(2-bromo-5-fluoro-4-pyridinyl)propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate;[5-ethoxycarbonyl-6-(trifluoromethyl)-3-pyridinyl]boronic acid;ethyl 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-carboxylate;methane
• PubChem CID: 159060338
• Molecular Formula: C55H66BBrF10N6O12
• Molecular Weight: 1283.86 g/mol
• Exact Mass: 1282.39
• IUPAC Name: tert-butyl (2S,3R,5S)-5-[3-(2-bromo-5-fluoro-4-pyridinyl)propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate;[5-ethoxycarbonyl-6-(trifluoromethyl)-3-pyridinyl]boronic acid;ethyl 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-carboxylate;methane
• SMILES: C.CCOC(=O)c1cc(-c2cc(CCC(=O)[C@@H]3C[C@@H](F)[C@H](C)N3C(=O)OC(C)(C)C)c(F)cn2)cnc1C(F)(F)F.CCOC(=O)c1cc(B(O)O)cnc1C(F)(F)F.C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cc(Br)ncc2F)N1C(=O)OC(C)(C)C
• InChI: InChI=1S/C27H30F5N3O5.C18H23BrF2N2O3.C9H9BF3NO4.CH4/c1-6-39-24(37)17-9-16(12-34-23(17)27(30,31)32)20-10-15(19(29)13-33-20)7-8-22(36)21-11-18(28)14(2)35(21)25(38)40-26(3,4)5;1-10-12(20)8-14(23(10)17(25)26-18(2,3)4)15(24)6-5-11-7-16(19)22-9-13(11)21;1-2-18-8(15)6-3-5(10(16)17)4-14-7(6)9(11,12)13;/h9-10,12-14,18,21H,6-8,11H2,1-5H3;7,9-10,12,14H,5-6,8H2,1-4H3;3-4,16-17H,2H2,1H3;1H4/t14-,18+,21-;10-,12+,14-;;/m00../s1
• InChIKey: JYJPZJZCPNRGLK-WXBKJWJZSA-N
• XLogP: 10.53
• TPSA: 237.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1283.86
LogP ≤ 5	10.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R,5S)-5-[3-(2-bromo-5-fluoro-4-pyridinyl)propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate;[5-ethoxycarbonyl-6-(trifluoromethyl)-3-pyridinyl]boronic acid;ethyl 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-carboxylate;methane?

The IUPAC name of tert-butyl (2S,3R,5S)-5-[3-(2-bromo-5-fluoro-4-pyridinyl)propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate;[5-ethoxycarbonyl-6-(trifluoromethyl)-3-pyridinyl]boronic acid;ethyl 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-carboxylate;methane (CID 159060338) is tert-butyl (2S,3R,5S)-5-[3-(2-bromo-5-fluoro-4-pyridinyl)propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate;[5-ethoxycarbonyl-6-(trifluoromethyl)-3-pyridinyl]boronic acid;ethyl 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-carboxylate;methane.

What is the SMILES notation for tert-butyl (2S,3R,5S)-5-[3-(2-bromo-5-fluoro-4-pyridinyl)propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate;[5-ethoxycarbonyl-6-(trifluoromethyl)-3-pyridinyl]boronic acid;ethyl 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-carboxylate;methane?

The canonical SMILES for tert-butyl (2S,3R,5S)-5-[3-(2-bromo-5-fluoro-4-pyridinyl)propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate;[5-ethoxycarbonyl-6-(trifluoromethyl)-3-pyridinyl]boronic acid;ethyl 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-carboxylate;methane is C.CCOC(=O)c1cc(-c2cc(CCC(=O)[C@@H]3C[C@@H](F)[C@H](C)N3C(=O)OC(C)(C)C)c(F)cn2)cnc1C(F)(F)F.CCOC(=O)c1cc(B(O)O)cnc1C(F)(F)F.C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cc(Br)ncc2F)N1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2S,3R,5S)-5-[3-(2-bromo-5-fluoro-4-pyridinyl)propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate;[5-ethoxycarbonyl-6-(trifluoromethyl)-3-pyridinyl]boronic acid;ethyl 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-carboxylate;methane?

The InChIKey is JYJPZJZCPNRGLK-WXBKJWJZSA-N. The full InChI is InChI=1S/C27H30F5N3O5.C18H23BrF2N2O3.C9H9BF3NO4.CH4/c1-6-39-24(37)17-9-16(12-34-23(17)27(30,31)32)20-10-15(19(29)13-33-20)7-8-22(36)21-11-18(28)14(2)35(21)25(38)40-26(3,4)5;1-10-12(20)8-14(23(10)17(25)26-18(2,3)4)15(24)6-5-11-7-16(19)22-9-13(11)21;1-2-18-8(15)6-3-5(10(16)17)4-14-7(6)9(11,12)13;/h9-10,12-14,18,21H,6-8,11H2,1-5H3;7,9-10,12,14H,5-6,8H2,1-4H3;3-4,16-17H,2H2,1H3;1H4/t14-,18+,21-;10-,12+,14-;;/m00../s1.

What are the key properties of tert-butyl (2S,3R,5S)-5-[3-(2-bromo-5-fluoro-4-pyridinyl)propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate;[5-ethoxycarbonyl-6-(trifluoromethyl)-3-pyridinyl]boronic acid;ethyl 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-carboxylate;methane?

tert-butyl (2S,3R,5S)-5-[3-(2-bromo-5-fluoro-4-pyridinyl)propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate;[5-ethoxycarbonyl-6-(trifluoromethyl)-3-pyridinyl]boronic acid;ethyl 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-carboxylate;methane has a molecular weight of 1283.86 g/mol, XLogP of 10.53, 14 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,3R,5S)-5-[3-(2-bromo-5-fluoro-4-pyridinyl)propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate;[5-ethoxycarbonyl-6-(trifluoromethyl)-3-pyridinyl]boronic acid;ethyl 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-carboxylate;methane is sourced from PubChem (CID 159060338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).