(2R)-2-[5-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-2-fluorophenoxy]propanoic acid

C21H18FN5O5 — CID 154610104

IUPAC(2R)-2-[5-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-2-fluorophenoxy]propanoic acid
SMILESCCOc1cc(-c2ccc(F)c(O[C@H](C)C(=O)O)c2)ccc1-c1nc2n[nH]nc2c(=O)[nH]1
InChIInChI=1S/C21H18FN5O5/c1-3-31-15-8-11(12-5-7-14(22)16(9-12)32-10(2)21(29)30)4-6-13(15)18-23-19-17(20(28)24-18)25-27-26-19/h4-10H,3H2,1-2H3,(H,29,30)(H2,23,24,25,26,27,28)/t10-/m1/s1
InChIKeyCVDHFSSCEZZEDQ-SNVBAGLBSA-N
MW439.40 g/mol
LogP2.76
Rot. Bonds7

About (2R)-2-[5-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-2-fluorophenoxy]propanoic acid

(2R)-2-[5-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-2-fluorophenoxy]propanoic acid (PubChem CID 154610104) has the molecular formula C21H18FN5O5 and a molecular weight of 439.40 g/mol. Its IUPAC name is (2R)-2-[5-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-2-fluorophenoxy]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[5-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-2-fluorophenoxy]propanoic acid
PubChem CID154610104
Molecular FormulaC21H18FN5O5
Molecular Weight439.40 g/mol
Exact Mass439.13
IUPAC Name(2R)-2-[5-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-2-fluorophenoxy]propanoic acid
SMILESCCOc1cc(-c2ccc(F)c(O[C@H](C)C(=O)O)c2)ccc1-c1nc2n[nH]nc2c(=O)[nH]1
InChIInChI=1S/C21H18FN5O5/c1-3-31-15-8-11(12-5-7-14(22)16(9-12)32-10(2)21(29)30)4-6-13(15)18-23-19-17(20(28)24-18)25-27-26-19/h4-10H,3H2,1-2H3,(H,29,30)(H2,23,24,25,26,27,28)/t10-/m1/s1
InChIKeyCVDHFSSCEZZEDQ-SNVBAGLBSA-N
XLogP2.76
TPSA143.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.40
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[5-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-2-fluorophenoxy]propanoic acid?
The IUPAC name of (2R)-2-[5-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-2-fluorophenoxy]propanoic acid (CID 154610104) is (2R)-2-[5-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-2-fluorophenoxy]propanoic acid.
What is the SMILES notation for (2R)-2-[5-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-2-fluorophenoxy]propanoic acid?
The canonical SMILES for (2R)-2-[5-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-2-fluorophenoxy]propanoic acid is CCOc1cc(-c2ccc(F)c(O[C@H](C)C(=O)O)c2)ccc1-c1nc2n[nH]nc2c(=O)[nH]1.
What is the InChIKey of (2R)-2-[5-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-2-fluorophenoxy]propanoic acid?
The InChIKey is CVDHFSSCEZZEDQ-SNVBAGLBSA-N. The full InChI is InChI=1S/C21H18FN5O5/c1-3-31-15-8-11(12-5-7-14(22)16(9-12)32-10(2)21(29)30)4-6-13(15)18-23-19-17(20(28)24-18)25-27-26-19/h4-10H,3H2,1-2H3,(H,29,30)(H2,23,24,25,26,27,28)/t10-/m1/s1.
What are the key properties of (2R)-2-[5-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-2-fluorophenoxy]propanoic acid?
(2R)-2-[5-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-2-fluorophenoxy]propanoic acid has a molecular weight of 439.40 g/mol, XLogP of 2.76, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[5-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-2-fluorophenoxy]propanoic acid is sourced from PubChem (CID 154610104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).