3-amino-4-[5-[2-fluoro-4-(2-pyridin-2-ylethoxy)phenyl]tetrazol-2-yl]butanoic acid

C18H19FN6O3 — CID 175585850

IUPAC3-amino-4-[5-[2-fluoro-4-(2-pyridin-2-ylethoxy)phenyl]tetrazol-2-yl]butanoic acid
SMILESNC(CC(=O)O)Cn1nnc(-c2ccc(OCCc3ccccn3)cc2F)n1
InChIInChI=1S/C18H19FN6O3/c19-16-10-14(28-8-6-13-3-1-2-7-21-13)4-5-15(16)18-22-24-25(23-18)11-12(20)9-17(26)27/h1-5,7,10,12H,6,8-9,11,20H2,(H,26,27)
InChIKeySEQCEPDUESGMQU-UHFFFAOYSA-N
MW386.39 g/mol
LogP1.30
Rot. Bonds9

About 3-amino-4-[5-[2-fluoro-4-(2-pyridin-2-ylethoxy)phenyl]tetrazol-2-yl]butanoic acid

3-amino-4-[5-[2-fluoro-4-(2-pyridin-2-ylethoxy)phenyl]tetrazol-2-yl]butanoic acid (PubChem CID 175585850) has the molecular formula C18H19FN6O3 and a molecular weight of 386.39 g/mol. Its IUPAC name is 3-amino-4-[5-[2-fluoro-4-(2-pyridin-2-ylethoxy)phenyl]tetrazol-2-yl]butanoic acid.

Molecular Properties

Compound Name3-amino-4-[5-[2-fluoro-4-(2-pyridin-2-ylethoxy)phenyl]tetrazol-2-yl]butanoic acid
PubChem CID175585850
Molecular FormulaC18H19FN6O3
Molecular Weight386.39 g/mol
Exact Mass386.15
IUPAC Name3-amino-4-[5-[2-fluoro-4-(2-pyridin-2-ylethoxy)phenyl]tetrazol-2-yl]butanoic acid
SMILESNC(CC(=O)O)Cn1nnc(-c2ccc(OCCc3ccccn3)cc2F)n1
InChIInChI=1S/C18H19FN6O3/c19-16-10-14(28-8-6-13-3-1-2-7-21-13)4-5-15(16)18-22-24-25(23-18)11-12(20)9-17(26)27/h1-5,7,10,12H,6,8-9,11,20H2,(H,26,27)
InChIKeySEQCEPDUESGMQU-UHFFFAOYSA-N
XLogP1.30
TPSA129.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.39
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-[5-[2-fluoro-4-(2-pyridin-3-ylethoxy)phenyl]tetrazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 175585796
3-amino-4-[5-(2-ethoxyphenyl)tetrazol-2-yl]butanoic acid;bicyclo[2.2.0]hexa-1,3,5-triene
CID 175163181
3-amino-4-[5-[2-chloro-4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-2-yl]butanoic acid;hydrochloride
CID 175585537
(3S)-3-amino-4-[5-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-2-yl]butanoic acid
CID 159115885
3-amino-4-[5-[3-(4-chlorophenoxy)phenyl]tetrazol-2-yl]butanoic acid
CID 123667587
(1R)-1-[2-fluoro-4-(2-pyridin-2-ylethoxy)phenyl]ethanol
CID 107720301
3-amino-4-[5-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]tetrazol-2-yl]butanoic acid
CID 123242604
3-amino-4-[5-[3-fluoro-4-(5-fluoropyrimidin-2-yl)oxyphenyl]tetrazol-2-yl]butanoic acid;hydrochloride
CID 175585708
2-amino-5-(2-pyridin-2-ylethoxy)benzoic acid
CID 60988228
trifluoro-[2-fluoro-4-(2-pyridin-2-ylethoxy)phenyl]boranuide
CID 65203015
3-amino-5-pyridin-2-ylpentanamide
CID 154265454
3-fluoro-4-(2-pyridin-2-ylethoxy)benzoic acid
CID 29006324

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[5-[2-fluoro-4-(2-pyridin-2-ylethoxy)phenyl]tetrazol-2-yl]butanoic acid?
The IUPAC name of 3-amino-4-[5-[2-fluoro-4-(2-pyridin-2-ylethoxy)phenyl]tetrazol-2-yl]butanoic acid (CID 175585850) is 3-amino-4-[5-[2-fluoro-4-(2-pyridin-2-ylethoxy)phenyl]tetrazol-2-yl]butanoic acid.
What is the SMILES notation for 3-amino-4-[5-[2-fluoro-4-(2-pyridin-2-ylethoxy)phenyl]tetrazol-2-yl]butanoic acid?
The canonical SMILES for 3-amino-4-[5-[2-fluoro-4-(2-pyridin-2-ylethoxy)phenyl]tetrazol-2-yl]butanoic acid is NC(CC(=O)O)Cn1nnc(-c2ccc(OCCc3ccccn3)cc2F)n1.
What is the InChIKey of 3-amino-4-[5-[2-fluoro-4-(2-pyridin-2-ylethoxy)phenyl]tetrazol-2-yl]butanoic acid?
The InChIKey is SEQCEPDUESGMQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN6O3/c19-16-10-14(28-8-6-13-3-1-2-7-21-13)4-5-15(16)18-22-24-25(23-18)11-12(20)9-17(26)27/h1-5,7,10,12H,6,8-9,11,20H2,(H,26,27).
What are the key properties of 3-amino-4-[5-[2-fluoro-4-(2-pyridin-2-ylethoxy)phenyl]tetrazol-2-yl]butanoic acid?
3-amino-4-[5-[2-fluoro-4-(2-pyridin-2-ylethoxy)phenyl]tetrazol-2-yl]butanoic acid has a molecular weight of 386.39 g/mol, XLogP of 1.30, 9 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-fluoro-4-(2-pyridin-2-ylethoxy)phenyl]tetrazol-2-yl]butanoic acid is sourced from PubChem (CID 175585850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).