3-amino-4-[5-[3-fluoro-4-(5-fluoropyrimidin-2-yl)oxyphenyl]tetrazol-2-yl]butanoic acid;hydrochloride

C15H14ClF2N7O3 — CID 175585708

IUPAC3-amino-4-[5-[3-fluoro-4-(5-fluoropyrimidin-2-yl)oxyphenyl]tetrazol-2-yl]butanoic acid;hydrochloride
SMILESCl.NC(CC(=O)O)Cn1nnc(-c2ccc(Oc3ncc(F)cn3)c(F)c2)n1
InChIInChI=1S/C15H13F2N7O3.ClH/c16-9-5-19-15(20-6-9)27-12-2-1-8(3-11(12)17)14-21-23-24(22-14)7-10(18)4-13(25)26;/h1-3,5-6,10H,4,7,18H2,(H,25,26);1H
InChIKeyLDWYDNHMPDSVAO-UHFFFAOYSA-N
MW413.77 g/mol
LogP1.42
Rot. Bonds7

About 3-amino-4-[5-[3-fluoro-4-(5-fluoropyrimidin-2-yl)oxyphenyl]tetrazol-2-yl]butanoic acid;hydrochloride

3-amino-4-[5-[3-fluoro-4-(5-fluoropyrimidin-2-yl)oxyphenyl]tetrazol-2-yl]butanoic acid;hydrochloride (PubChem CID 175585708) has the molecular formula C15H14ClF2N7O3 and a molecular weight of 413.77 g/mol. Its IUPAC name is 3-amino-4-[5-[3-fluoro-4-(5-fluoropyrimidin-2-yl)oxyphenyl]tetrazol-2-yl]butanoic acid;hydrochloride.

Molecular Properties

Compound Name3-amino-4-[5-[3-fluoro-4-(5-fluoropyrimidin-2-yl)oxyphenyl]tetrazol-2-yl]butanoic acid;hydrochloride
PubChem CID175585708
Molecular FormulaC15H14ClF2N7O3
Molecular Weight413.77 g/mol
Exact Mass413.08
IUPAC Name3-amino-4-[5-[3-fluoro-4-(5-fluoropyrimidin-2-yl)oxyphenyl]tetrazol-2-yl]butanoic acid;hydrochloride
SMILESCl.NC(CC(=O)O)Cn1nnc(-c2ccc(Oc3ncc(F)cn3)c(F)c2)n1
InChIInChI=1S/C15H13F2N7O3.ClH/c16-9-5-19-15(20-6-9)27-12-2-1-8(3-11(12)17)14-21-23-24(22-14)7-10(18)4-13(25)26;/h1-3,5-6,10H,4,7,18H2,(H,25,26);1H
InChIKeyLDWYDNHMPDSVAO-UHFFFAOYSA-N
XLogP1.42
TPSA141.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.77
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[5-[3-fluoro-4-(5-fluoropyrimidin-2-yl)oxyphenyl]tetrazol-2-yl]butanoic acid;hydrochloride?
The IUPAC name of 3-amino-4-[5-[3-fluoro-4-(5-fluoropyrimidin-2-yl)oxyphenyl]tetrazol-2-yl]butanoic acid;hydrochloride (CID 175585708) is 3-amino-4-[5-[3-fluoro-4-(5-fluoropyrimidin-2-yl)oxyphenyl]tetrazol-2-yl]butanoic acid;hydrochloride.
What is the SMILES notation for 3-amino-4-[5-[3-fluoro-4-(5-fluoropyrimidin-2-yl)oxyphenyl]tetrazol-2-yl]butanoic acid;hydrochloride?
The canonical SMILES for 3-amino-4-[5-[3-fluoro-4-(5-fluoropyrimidin-2-yl)oxyphenyl]tetrazol-2-yl]butanoic acid;hydrochloride is Cl.NC(CC(=O)O)Cn1nnc(-c2ccc(Oc3ncc(F)cn3)c(F)c2)n1.
What is the InChIKey of 3-amino-4-[5-[3-fluoro-4-(5-fluoropyrimidin-2-yl)oxyphenyl]tetrazol-2-yl]butanoic acid;hydrochloride?
The InChIKey is LDWYDNHMPDSVAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2N7O3.ClH/c16-9-5-19-15(20-6-9)27-12-2-1-8(3-11(12)17)14-21-23-24(22-14)7-10(18)4-13(25)26;/h1-3,5-6,10H,4,7,18H2,(H,25,26);1H.
What are the key properties of 3-amino-4-[5-[3-fluoro-4-(5-fluoropyrimidin-2-yl)oxyphenyl]tetrazol-2-yl]butanoic acid;hydrochloride?
3-amino-4-[5-[3-fluoro-4-(5-fluoropyrimidin-2-yl)oxyphenyl]tetrazol-2-yl]butanoic acid;hydrochloride has a molecular weight of 413.77 g/mol, XLogP of 1.42, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[5-[3-fluoro-4-(5-fluoropyrimidin-2-yl)oxyphenyl]tetrazol-2-yl]butanoic acid;hydrochloride is sourced from PubChem (CID 175585708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).