methyl 3-[2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C21H22ClFN6O5 — CID 166021402

About methyl 3-[2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl 3-[2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 166021402) has the molecular formula C21H22ClFN6O5 and a molecular weight of 492.90 g/mol. Its IUPAC name is methyl 3-[2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

• Compound Name: methyl 3-[2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• PubChem CID: 166021402
• Molecular Formula: C21H22ClFN6O5
• Molecular Weight: 492.90 g/mol
• Exact Mass: 492.13
• IUPAC Name: methyl 3-[2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• SMILES: COC(=O)C(Cc1nnn(-c2ccc(Oc3ncc(Cl)cc3F)cc2)n1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C21H22ClFN6O5/c1-21(2,3)34-20(31)25-16(19(30)32-4)10-17-26-28-29(27-17)13-5-7-14(8-6-13)33-18-15(23)9-12(22)11-24-18/h5-9,11,16H,10H2,1-4H3,(H,25,31)
• InChIKey: LAGRZYGKBYALDB-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 130.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.90
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of methyl 3-[2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 166021402) is methyl 3-[2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

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

The canonical SMILES for methyl 3-[2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)C(Cc1nnn(-c2ccc(Oc3ncc(Cl)cc3F)cc2)n1)NC(=O)OC(C)(C)C.

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

The InChIKey is LAGRZYGKBYALDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN6O5/c1-21(2,3)34-20(31)25-16(19(30)32-4)10-17-26-28-29(27-17)13-5-7-14(8-6-13)33-18-15(23)9-12(22)11-24-18/h5-9,11,16H,10H2,1-4H3,(H,25,31).

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

methyl 3-[2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 492.90 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 166021402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).