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

C23H25BrF4N4O3 — CID 159558982

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

tert-butyl (2S,3R,5S)-5-[3-[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate (PubChem CID 159558982) has the molecular formula C23H25BrF4N4O3 and a molecular weight of 561.37 g/mol. Its IUPAC name is tert-butyl (2S,3R,5S)-5-[3-[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,3R,5S)-5-[3-[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate
• PubChem CID: 159558982
• Molecular Formula: C23H25BrF4N4O3
• Molecular Weight: 561.37 g/mol
• Exact Mass: 560.10
• IUPAC Name: tert-butyl (2S,3R,5S)-5-[3-[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate
• SMILES: C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2Br)N1C(=O)OC(C)(C)C
• InChI: InChI=1S/C23H25BrF4N4O3/c1-12-16(25)8-18(32(12)21(34)35-22(2,3)4)19(33)6-5-13-7-17(29-11-15(13)24)14-9-30-20(31-10-14)23(26,27)28/h7,9-12,16,18H,5-6,8H2,1-4H3/t12-,16+,18-/m0/s1
• InChIKey: JZBGENYKFJSVLG-XZOAIXRZSA-N
• XLogP: 5.56
• TPSA: 85.28 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.37
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of tert-butyl (2S,3R,5S)-5-[3-[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate (CID 159558982) is tert-butyl (2S,3R,5S)-5-[3-[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate.

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

The canonical SMILES for tert-butyl (2S,3R,5S)-5-[3-[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate is C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2Br)N1C(=O)OC(C)(C)C.

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

The InChIKey is JZBGENYKFJSVLG-XZOAIXRZSA-N. The full InChI is InChI=1S/C23H25BrF4N4O3/c1-12-16(25)8-18(32(12)21(34)35-22(2,3)4)19(33)6-5-13-7-17(29-11-15(13)24)14-9-30-20(31-10-14)23(26,27)28/h7,9-12,16,18H,5-6,8H2,1-4H3/t12-,16+,18-/m0/s1.

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

tert-butyl (2S,3R,5S)-5-[3-[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate has a molecular weight of 561.37 g/mol, XLogP of 5.56, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,3R,5S)-5-[3-[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 159558982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).