tert-butyl N-[(2S)-1-[3-[4-[(5-bromo-3-fluoro-2-pyridinyl)oxy]phenyl]-1,2,4-oxadiazol-5-yl]-3-hydroxypropan-2-yl]carbamate

C21H22BrFN4O5 — CID 166021428

About tert-butyl N-[(2S)-1-[3-[4-[(5-bromo-3-fluoro-2-pyridinyl)oxy]phenyl]-1,2,4-oxadiazol-5-yl]-3-hydroxypropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[3-[4-[(5-bromo-3-fluoro-2-pyridinyl)oxy]phenyl]-1,2,4-oxadiazol-5-yl]-3-hydroxypropan-2-yl]carbamate (PubChem CID 166021428) has the molecular formula C21H22BrFN4O5 and a molecular weight of 509.33 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[3-[4-[(5-bromo-3-fluoro-2-pyridinyl)oxy]phenyl]-1,2,4-oxadiazol-5-yl]-3-hydroxypropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[3-[4-[(5-bromo-3-fluoro-2-pyridinyl)oxy]phenyl]-1,2,4-oxadiazol-5-yl]-3-hydroxypropan-2-yl]carbamate
• PubChem CID: 166021428
• Molecular Formula: C21H22BrFN4O5
• Molecular Weight: 509.33 g/mol
• Exact Mass: 508.08
• IUPAC Name: tert-butyl N-[(2S)-1-[3-[4-[(5-bromo-3-fluoro-2-pyridinyl)oxy]phenyl]-1,2,4-oxadiazol-5-yl]-3-hydroxypropan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@H](CO)Cc1nc(-c2ccc(Oc3ncc(Br)cc3F)cc2)no1
• InChI: InChI=1S/C21H22BrFN4O5/c1-21(2,3)31-20(29)25-14(11-28)9-17-26-18(27-32-17)12-4-6-15(7-5-12)30-19-16(23)8-13(22)10-24-19/h4-8,10,14,28H,9,11H2,1-3H3,(H,25,29)/t14-/m0/s1
• InChIKey: LNUHKXMDNOFOAH-AWEZNQCLSA-N
• XLogP: 4.25
• TPSA: 119.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.33
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[3-[4-[(5-bromo-3-fluoro-2-pyridinyl)oxy]phenyl]-1,2,4-oxadiazol-5-yl]-3-hydroxypropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[3-[4-[(5-bromo-3-fluoro-2-pyridinyl)oxy]phenyl]-1,2,4-oxadiazol-5-yl]-3-hydroxypropan-2-yl]carbamate (CID 166021428) is tert-butyl N-[(2S)-1-[3-[4-[(5-bromo-3-fluoro-2-pyridinyl)oxy]phenyl]-1,2,4-oxadiazol-5-yl]-3-hydroxypropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[3-[4-[(5-bromo-3-fluoro-2-pyridinyl)oxy]phenyl]-1,2,4-oxadiazol-5-yl]-3-hydroxypropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[3-[4-[(5-bromo-3-fluoro-2-pyridinyl)oxy]phenyl]-1,2,4-oxadiazol-5-yl]-3-hydroxypropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H](CO)Cc1nc(-c2ccc(Oc3ncc(Br)cc3F)cc2)no1.

What is the InChIKey of tert-butyl N-[(2S)-1-[3-[4-[(5-bromo-3-fluoro-2-pyridinyl)oxy]phenyl]-1,2,4-oxadiazol-5-yl]-3-hydroxypropan-2-yl]carbamate?

The InChIKey is LNUHKXMDNOFOAH-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H22BrFN4O5/c1-21(2,3)31-20(29)25-14(11-28)9-17-26-18(27-32-17)12-4-6-15(7-5-12)30-19-16(23)8-13(22)10-24-19/h4-8,10,14,28H,9,11H2,1-3H3,(H,25,29)/t14-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[3-[4-[(5-bromo-3-fluoro-2-pyridinyl)oxy]phenyl]-1,2,4-oxadiazol-5-yl]-3-hydroxypropan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[3-[4-[(5-bromo-3-fluoro-2-pyridinyl)oxy]phenyl]-1,2,4-oxadiazol-5-yl]-3-hydroxypropan-2-yl]carbamate has a molecular weight of 509.33 g/mol, XLogP of 4.25, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[3-[4-[(5-bromo-3-fluoro-2-pyridinyl)oxy]phenyl]-1,2,4-oxadiazol-5-yl]-3-hydroxypropan-2-yl]carbamate is sourced from PubChem (CID 166021428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).