tert-butyl (2S,3R,5S)-5-[3-[6-bromo-5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate;tert-butyl (2S,3R,5S)-5-[3-[6-cyclopropyl-5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate;cyclopropylboronic acid

C52H60BBrF10N8O8 — CID 161250627

About tert-butyl (2S,3R,5S)-5-[3-[6-bromo-5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate;tert-butyl (2S,3R,5S)-5-[3-[6-cyclopropyl-5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate;cyclopropylboronic acid

tert-butyl (2S,3R,5S)-5-[3-[6-bromo-5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate;tert-butyl (2S,3R,5S)-5-[3-[6-cyclopropyl-5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate;cyclopropylboronic acid (PubChem CID 161250627) has the molecular formula C52H60BBrF10N8O8 and a molecular weight of 1205.80 g/mol. Its IUPAC name is tert-butyl (2S,3R,5S)-5-[3-[6-bromo-5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate;tert-butyl (2S,3R,5S)-5-[3-[6-cyclopropyl-5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate;cyclopropylboronic acid.

Molecular Properties

• Compound Name: tert-butyl (2S,3R,5S)-5-[3-[6-bromo-5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate;tert-butyl (2S,3R,5S)-5-[3-[6-cyclopropyl-5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate;cyclopropylboronic acid
• PubChem CID: 161250627
• Molecular Formula: C52H60BBrF10N8O8
• Molecular Weight: 1205.80 g/mol
• Exact Mass: 1204.37
• IUPAC Name: tert-butyl (2S,3R,5S)-5-[3-[6-bromo-5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate;tert-butyl (2S,3R,5S)-5-[3-[6-cyclopropyl-5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate;cyclopropylboronic acid
• SMILES: C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cc(-c3cnc(C(F)(F)F)nc3)c(F)c(Br)n2)N1C(=O)OC(C)(C)C.C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cc(-c3cnc(C(F)(F)F)nc3)c(F)c(C3CC3)n2)N1C(=O)OC(C)(C)C.OB(O)C1CC1
• InChI: InChI=1S/C26H29F5N4O3.C23H24BrF5N4O3.C3H7BO2/c1-13-18(27)10-19(35(13)24(37)38-25(2,3)4)20(36)8-7-16-9-17(21(28)22(34-16)14-5-6-14)15-11-32-23(33-12-15)26(29,30)31;1-11-15(25)8-16(33(11)21(35)36-22(2,3)4)17(34)6-5-13-7-14(18(26)19(24)32-13)12-9-30-20(31-10-12)23(27,28)29;5-4(6)3-1-2-3/h9,11-14,18-19H,5-8,10H2,1-4H3;7,9-11,15-16H,5-6,8H2,1-4H3;3,5-6H,1-2H2/t13-,18+,19-;11-,15+,16-;/m00./s1
• InChIKey: VBFKAEBEFMLDPO-TXVZLOOXSA-N
• XLogP: 11.13
• TPSA: 211.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1205.80
LogP ≤ 5	11.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'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-[6-bromo-5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate;tert-butyl (2S,3R,5S)-5-[3-[6-cyclopropyl-5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate;cyclopropylboronic acid?

The IUPAC name of tert-butyl (2S,3R,5S)-5-[3-[6-bromo-5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate;tert-butyl (2S,3R,5S)-5-[3-[6-cyclopropyl-5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate;cyclopropylboronic acid (CID 161250627) is tert-butyl (2S,3R,5S)-5-[3-[6-bromo-5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate;tert-butyl (2S,3R,5S)-5-[3-[6-cyclopropyl-5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate;cyclopropylboronic acid.

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

The canonical SMILES for tert-butyl (2S,3R,5S)-5-[3-[6-bromo-5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate;tert-butyl (2S,3R,5S)-5-[3-[6-cyclopropyl-5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate;cyclopropylboronic acid is C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cc(-c3cnc(C(F)(F)F)nc3)c(F)c(Br)n2)N1C(=O)OC(C)(C)C.C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cc(-c3cnc(C(F)(F)F)nc3)c(F)c(C3CC3)n2)N1C(=O)OC(C)(C)C.OB(O)C1CC1.

What is the InChIKey of tert-butyl (2S,3R,5S)-5-[3-[6-bromo-5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate;tert-butyl (2S,3R,5S)-5-[3-[6-cyclopropyl-5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate;cyclopropylboronic acid?

The InChIKey is VBFKAEBEFMLDPO-TXVZLOOXSA-N. The full InChI is InChI=1S/C26H29F5N4O3.C23H24BrF5N4O3.C3H7BO2/c1-13-18(27)10-19(35(13)24(37)38-25(2,3)4)20(36)8-7-16-9-17(21(28)22(34-16)14-5-6-14)15-11-32-23(33-12-15)26(29,30)31;1-11-15(25)8-16(33(11)21(35)36-22(2,3)4)17(34)6-5-13-7-14(18(26)19(24)32-13)12-9-30-20(31-10-12)23(27,28)29;5-4(6)3-1-2-3/h9,11-14,18-19H,5-8,10H2,1-4H3;7,9-11,15-16H,5-6,8H2,1-4H3;3,5-6H,1-2H2/t13-,18+,19-;11-,15+,16-;/m00./s1.

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

tert-butyl (2S,3R,5S)-5-[3-[6-bromo-5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate;tert-butyl (2S,3R,5S)-5-[3-[6-cyclopropyl-5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate;cyclopropylboronic acid has a molecular weight of 1205.80 g/mol, XLogP of 11.13, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,3R,5S)-5-[3-[6-bromo-5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate;tert-butyl (2S,3R,5S)-5-[3-[6-cyclopropyl-5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate;cyclopropylboronic acid is sourced from PubChem (CID 161250627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).