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

C16H14Cl3FN6O3 — CID 175585537

IUPAC3-amino-4-[5-[2-chloro-4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-2-yl]butanoic acid;hydrochloride
SMILESCl.NC(CC(=O)O)Cn1nnc(-c2ccc(Oc3ncc(Cl)cc3F)cc2Cl)n1
InChIInChI=1S/C16H13Cl2FN6O3.ClH/c17-8-3-13(19)16(21-6-8)28-10-1-2-11(12(18)5-10)15-22-24-25(23-15)7-9(20)4-14(26)27;/h1-3,5-6,9H,4,7,20H2,(H,26,27);1H
InChIKeyRXSMOVAKNPOXOR-UHFFFAOYSA-N
MW463.68 g/mol
LogP3.20
Rot. Bonds7

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

3-amino-4-[5-[2-chloro-4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-2-yl]butanoic acid;hydrochloride (PubChem CID 175585537) has the molecular formula C16H14Cl3FN6O3 and a molecular weight of 463.68 g/mol. Its IUPAC name is 3-amino-4-[5-[2-chloro-4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-2-yl]butanoic acid;hydrochloride.

Molecular Properties

Compound Name3-amino-4-[5-[2-chloro-4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-2-yl]butanoic acid;hydrochloride
PubChem CID175585537
Molecular FormulaC16H14Cl3FN6O3
Molecular Weight463.68 g/mol
Exact Mass462.02
IUPAC Name3-amino-4-[5-[2-chloro-4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-2-yl]butanoic acid;hydrochloride
SMILESCl.NC(CC(=O)O)Cn1nnc(-c2ccc(Oc3ncc(Cl)cc3F)cc2Cl)n1
InChIInChI=1S/C16H13Cl2FN6O3.ClH/c17-8-3-13(19)16(21-6-8)28-10-1-2-11(12(18)5-10)15-22-24-25(23-15)7-9(20)4-14(26)27;/h1-3,5-6,9H,4,7,20H2,(H,26,27);1H
InChIKeyRXSMOVAKNPOXOR-UHFFFAOYSA-N
XLogP3.20
TPSA129.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.68
LogP ≤ 53.20
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-[2-chloro-4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-2-yl]butanoic acid;hydrochloride?
The IUPAC name of 3-amino-4-[5-[2-chloro-4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-2-yl]butanoic acid;hydrochloride (CID 175585537) is 3-amino-4-[5-[2-chloro-4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-2-yl]butanoic acid;hydrochloride.
What is the SMILES notation for 3-amino-4-[5-[2-chloro-4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-2-yl]butanoic acid;hydrochloride?
The canonical SMILES for 3-amino-4-[5-[2-chloro-4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-2-yl]butanoic acid;hydrochloride is Cl.NC(CC(=O)O)Cn1nnc(-c2ccc(Oc3ncc(Cl)cc3F)cc2Cl)n1.
What is the InChIKey of 3-amino-4-[5-[2-chloro-4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-2-yl]butanoic acid;hydrochloride?
The InChIKey is RXSMOVAKNPOXOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2FN6O3.ClH/c17-8-3-13(19)16(21-6-8)28-10-1-2-11(12(18)5-10)15-22-24-25(23-15)7-9(20)4-14(26)27;/h1-3,5-6,9H,4,7,20H2,(H,26,27);1H.
What are the key properties of 3-amino-4-[5-[2-chloro-4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-2-yl]butanoic acid;hydrochloride?
3-amino-4-[5-[2-chloro-4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-2-yl]butanoic acid;hydrochloride has a molecular weight of 463.68 g/mol, XLogP of 3.20, 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-[2-chloro-4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-2-yl]butanoic acid;hydrochloride is sourced from PubChem (CID 175585537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).