tert-butyl 2-[5-(6-bromo-1,8-naphthyridin-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

C20H22BrN5O2 — CID 151047445

About tert-butyl 2-[5-(6-bromo-1,8-naphthyridin-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl 2-[5-(6-bromo-1,8-naphthyridin-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 151047445) has the molecular formula C20H22BrN5O2 and a molecular weight of 444.33 g/mol. Its IUPAC name is tert-butyl 2-[5-(6-bromo-1,8-naphthyridin-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[5-(6-bromo-1,8-naphthyridin-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 151047445
• Molecular Formula: C20H22BrN5O2
• Molecular Weight: 444.33 g/mol
• Exact Mass: 443.10
• IUPAC Name: tert-butyl 2-[5-(6-bromo-1,8-naphthyridin-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCCC1c1ncc(-c2ccc3cc(Br)cnc3n2)[nH]1
• InChI: InChI=1S/C20H22BrN5O2/c1-20(2,3)28-19(27)26-8-4-5-16(26)18-23-11-15(25-18)14-7-6-12-9-13(21)10-22-17(12)24-14/h6-7,9-11,16H,4-5,8H2,1-3H3,(H,23,25)
• InChIKey: MDJVWHIYMHIEES-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 84.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.33
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-(6-bromo-1,8-naphthyridin-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 2-[5-(6-bromo-1,8-naphthyridin-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (CID 151047445) is tert-butyl 2-[5-(6-bromo-1,8-naphthyridin-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[5-(6-bromo-1,8-naphthyridin-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 2-[5-(6-bromo-1,8-naphthyridin-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1c1ncc(-c2ccc3cc(Br)cnc3n2)[nH]1.

What is the InChIKey of tert-butyl 2-[5-(6-bromo-1,8-naphthyridin-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

The InChIKey is MDJVWHIYMHIEES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN5O2/c1-20(2,3)28-19(27)26-8-4-5-16(26)18-23-11-15(25-18)14-7-6-12-9-13(21)10-22-17(12)24-14/h6-7,9-11,16H,4-5,8H2,1-3H3,(H,23,25).

What are the key properties of tert-butyl 2-[5-(6-bromo-1,8-naphthyridin-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

tert-butyl 2-[5-(6-bromo-1,8-naphthyridin-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 444.33 g/mol, XLogP of 4.85, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[5-(6-bromo-1,8-naphthyridin-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 151047445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).