3-amino-4-[5-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-2-yl]butanoic acid

C16H14ClFN6O3 — CID 118166566

IUPAC3-amino-4-[5-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-2-yl]butanoic acid
SMILESNC(CC(=O)O)Cn1nnc(-c2ccc(Oc3ncc(Cl)cc3F)cc2)n1
InChIInChI=1S/C16H14ClFN6O3/c17-10-5-13(18)16(20-7-10)27-12-3-1-9(2-4-12)15-21-23-24(22-15)8-11(19)6-14(25)26/h1-5,7,11H,6,8,19H2,(H,25,26)
InChIKeyZEGMEJVULDALSH-UHFFFAOYSA-N
MW392.78 g/mol
LogP2.12
Rot. Bonds7

About 3-amino-4-[5-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-2-yl]butanoic acid

3-amino-4-[5-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-2-yl]butanoic acid (PubChem CID 118166566) has the molecular formula C16H14ClFN6O3 and a molecular weight of 392.78 g/mol. Its IUPAC name is 3-amino-4-[5-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-2-yl]butanoic acid.

Molecular Properties

Compound Name3-amino-4-[5-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-2-yl]butanoic acid
PubChem CID118166566
Molecular FormulaC16H14ClFN6O3
Molecular Weight392.78 g/mol
Exact Mass392.08
IUPAC Name3-amino-4-[5-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-2-yl]butanoic acid
SMILESNC(CC(=O)O)Cn1nnc(-c2ccc(Oc3ncc(Cl)cc3F)cc2)n1
InChIInChI=1S/C16H14ClFN6O3/c17-10-5-13(18)16(20-7-10)27-12-3-1-9(2-4-12)15-21-23-24(22-15)8-11(19)6-14(25)26/h1-5,7,11H,6,8,19H2,(H,25,26)
InChIKeyZEGMEJVULDALSH-UHFFFAOYSA-N
XLogP2.12
TPSA129.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.78
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[5-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-2-yl]butanoic acid?
The IUPAC name of 3-amino-4-[5-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-2-yl]butanoic acid (CID 118166566) is 3-amino-4-[5-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-2-yl]butanoic acid.
What is the SMILES notation for 3-amino-4-[5-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-2-yl]butanoic acid?
The canonical SMILES for 3-amino-4-[5-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-2-yl]butanoic acid is NC(CC(=O)O)Cn1nnc(-c2ccc(Oc3ncc(Cl)cc3F)cc2)n1.
What is the InChIKey of 3-amino-4-[5-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-2-yl]butanoic acid?
The InChIKey is ZEGMEJVULDALSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClFN6O3/c17-10-5-13(18)16(20-7-10)27-12-3-1-9(2-4-12)15-21-23-24(22-15)8-11(19)6-14(25)26/h1-5,7,11H,6,8,19H2,(H,25,26).
What are the key properties of 3-amino-4-[5-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-2-yl]butanoic acid?
3-amino-4-[5-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-2-yl]butanoic acid has a molecular weight of 392.78 g/mol, XLogP of 2.12, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[5-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-2-yl]butanoic acid is sourced from PubChem (CID 118166566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).