[5-[2-bromo-4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-2-yl] (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C21H21BrClFN6O5 — CID 175585729

About [5-[2-bromo-4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-2-yl] (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

[5-[2-bromo-4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-2-yl] (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 175585729) has the molecular formula C21H21BrClFN6O5 and a molecular weight of 571.79 g/mol. Its IUPAC name is [5-[2-bromo-4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-2-yl] (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

• Compound Name: [5-[2-bromo-4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-2-yl] (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
• PubChem CID: 175585729
• Molecular Formula: C21H21BrClFN6O5
• Molecular Weight: 571.79 g/mol
• Exact Mass: 570.04
• IUPAC Name: [5-[2-bromo-4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-2-yl] (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
• SMILES: C[C@@H](CC(=O)On1nnc(-c2ccc(Oc3ncc(Cl)cc3F)cc2Br)n1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C21H21BrClFN6O5/c1-11(26-20(32)34-21(2,3)4)7-17(31)35-30-28-18(27-29-30)14-6-5-13(9-15(14)22)33-19-16(24)8-12(23)10-25-19/h5-6,8-11H,7H2,1-4H3,(H,26,32)/t11-/m0/s1
• InChIKey: HDXHSRCTQWVXDK-NSHDSACASA-N
• XLogP: 4.34
• TPSA: 130.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.79
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ester_of_HOBT', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[2-bromo-4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-2-yl] (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The IUPAC name of [5-[2-bromo-4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-2-yl] (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 175585729) is [5-[2-bromo-4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-2-yl] (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

What is the SMILES notation for [5-[2-bromo-4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-2-yl] (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The canonical SMILES for [5-[2-bromo-4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-2-yl] (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is C[C@@H](CC(=O)On1nnc(-c2ccc(Oc3ncc(Cl)cc3F)cc2Br)n1)NC(=O)OC(C)(C)C.

What is the InChIKey of [5-[2-bromo-4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-2-yl] (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The InChIKey is HDXHSRCTQWVXDK-NSHDSACASA-N. The full InChI is InChI=1S/C21H21BrClFN6O5/c1-11(26-20(32)34-21(2,3)4)7-17(31)35-30-28-18(27-29-30)14-6-5-13(9-15(14)22)33-19-16(24)8-12(23)10-25-19/h5-6,8-11H,7H2,1-4H3,(H,26,32)/t11-/m0/s1.

What are the key properties of [5-[2-bromo-4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-2-yl] (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

[5-[2-bromo-4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-2-yl] (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 571.79 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[2-bromo-4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-2-yl] (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 175585729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).