tert-butyl 2-[[6-bromo-5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]-5-methylpyrrolidine-1-carboxylate;ethane

C24H30BrF4N5O3 — CID 145136614

About tert-butyl 2-[[6-bromo-5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]-5-methylpyrrolidine-1-carboxylate;ethane

tert-butyl 2-[[6-bromo-5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]-5-methylpyrrolidine-1-carboxylate;ethane (PubChem CID 145136614) has the molecular formula C24H30BrF4N5O3 and a molecular weight of 592.43 g/mol. Its IUPAC name is tert-butyl 2-[[6-bromo-5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]-5-methylpyrrolidine-1-carboxylate;ethane.

Molecular Properties

• Compound Name: tert-butyl 2-[[6-bromo-5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]-5-methylpyrrolidine-1-carboxylate;ethane
• PubChem CID: 145136614
• Molecular Formula: C24H30BrF4N5O3
• Molecular Weight: 592.43 g/mol
• Exact Mass: 591.15
• IUPAC Name: tert-butyl 2-[[6-bromo-5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]-5-methylpyrrolidine-1-carboxylate;ethane
• SMILES: CC.CC1CCC(C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)c(F)c(Br)n2)N1C(=O)OC(C)(C)C
• InChI: InChI=1S/C22H24BrF4N5O3.C2H6/c1-11-5-6-15(32(11)20(34)35-21(2,3)4)18(33)28-10-13-7-14(16(24)17(23)31-13)12-8-29-19(30-9-12)22(25,26)27;1-2/h7-9,11,15H,5-6,10H2,1-4H3,(H,28,33);1-2H3
• InChIKey: SZDOAIQNHSWFBX-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 97.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.43
LogP ≤ 5	5.89
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 2-[[6-bromo-5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]-5-methylpyrrolidine-1-carboxylate;ethane?

The IUPAC name of tert-butyl 2-[[6-bromo-5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]-5-methylpyrrolidine-1-carboxylate;ethane (CID 145136614) is tert-butyl 2-[[6-bromo-5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]-5-methylpyrrolidine-1-carboxylate;ethane.

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

The canonical SMILES for tert-butyl 2-[[6-bromo-5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]-5-methylpyrrolidine-1-carboxylate;ethane is CC.CC1CCC(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 2-[[6-bromo-5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]-5-methylpyrrolidine-1-carboxylate;ethane?

The InChIKey is SZDOAIQNHSWFBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrF4N5O3.C2H6/c1-11-5-6-15(32(11)20(34)35-21(2,3)4)18(33)28-10-13-7-14(16(24)17(23)31-13)12-8-29-19(30-9-12)22(25,26)27;1-2/h7-9,11,15H,5-6,10H2,1-4H3,(H,28,33);1-2H3.

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

tert-butyl 2-[[6-bromo-5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]-5-methylpyrrolidine-1-carboxylate;ethane has a molecular weight of 592.43 g/mol, XLogP of 5.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[6-bromo-5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]-5-methylpyrrolidine-1-carboxylate;ethane is sourced from PubChem (CID 145136614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).