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

C22H23BrF5N5O3 — CID 122490150

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

tert-butyl (2S,3R,5S)-5-[[6-bromo-5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate (PubChem CID 122490150) has the molecular formula C22H23BrF5N5O3 and a molecular weight of 580.35 g/mol. Its IUPAC name is tert-butyl (2S,3R,5S)-5-[[6-bromo-5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,3R,5S)-5-[[6-bromo-5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate
• PubChem CID: 122490150
• Molecular Formula: C22H23BrF5N5O3
• Molecular Weight: 580.35 g/mol
• Exact Mass: 579.09
• IUPAC Name: tert-butyl (2S,3R,5S)-5-[[6-bromo-5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate
• SMILES: C[C@H]1[C@H](F)C[C@@H](C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)c(F)c(Br)n2)N1C(=O)OC(C)(C)C
• InChI: InChI=1S/C22H23BrF5N5O3/c1-10-14(24)6-15(33(10)20(35)36-21(2,3)4)18(34)29-9-12-5-13(16(25)17(23)32-12)11-7-30-19(31-8-11)22(26,27)28/h5,7-8,10,14-15H,6,9H2,1-4H3,(H,29,34)/t10-,14+,15-/m0/s1
• InChIKey: SWGCBYAGFWJCBR-VQISRLSMSA-N
• XLogP: 4.81
• TPSA: 97.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.35
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R,5S)-5-[[6-bromo-5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S,3R,5S)-5-[[6-bromo-5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate (CID 122490150) is tert-butyl (2S,3R,5S)-5-[[6-bromo-5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate.

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

The canonical SMILES for tert-butyl (2S,3R,5S)-5-[[6-bromo-5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate is C[C@H]1[C@H](F)C[C@@H](C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)c(F)c(Br)n2)N1C(=O)OC(C)(C)C.

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

The InChIKey is SWGCBYAGFWJCBR-VQISRLSMSA-N. The full InChI is InChI=1S/C22H23BrF5N5O3/c1-10-14(24)6-15(33(10)20(35)36-21(2,3)4)18(34)29-9-12-5-13(16(25)17(23)32-12)11-7-30-19(31-8-11)22(26,27)28/h5,7-8,10,14-15H,6,9H2,1-4H3,(H,29,34)/t10-,14+,15-/m0/s1.

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

tert-butyl (2S,3R,5S)-5-[[6-bromo-5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate has a molecular weight of 580.35 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,3R,5S)-5-[[6-bromo-5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 122490150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).