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

C21H17F2N5O5 — CID 154610088

IUPAC(2S)-2-[5-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-2,3-difluorophenoxy]propanoic acid
SMILESCCOc1cc(-c2cc(F)c(F)c(O[C@@H](C)C(=O)O)c2)ccc1-c1nc2n[nH]nc2c(=O)[nH]1
InChIInChI=1S/C21H17F2N5O5/c1-3-32-14-7-10(11-6-13(22)16(23)15(8-11)33-9(2)21(30)31)4-5-12(14)18-24-19-17(20(29)25-18)26-28-27-19/h4-9H,3H2,1-2H3,(H,30,31)(H2,24,25,26,27,28,29)/t9-/m0/s1
InChIKeyCAVBVBGSDIESDO-VIFPVBQESA-N
MW457.39 g/mol
LogP2.90
Rot. Bonds7

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

(2S)-2-[5-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-2,3-difluorophenoxy]propanoic acid (PubChem CID 154610088) has the molecular formula C21H17F2N5O5 and a molecular weight of 457.39 g/mol. Its IUPAC name is (2S)-2-[5-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-2,3-difluorophenoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[5-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-2,3-difluorophenoxy]propanoic acid
PubChem CID154610088
Molecular FormulaC21H17F2N5O5
Molecular Weight457.39 g/mol
Exact Mass457.12
IUPAC Name(2S)-2-[5-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-2,3-difluorophenoxy]propanoic acid
SMILESCCOc1cc(-c2cc(F)c(F)c(O[C@@H](C)C(=O)O)c2)ccc1-c1nc2n[nH]nc2c(=O)[nH]1
InChIInChI=1S/C21H17F2N5O5/c1-3-32-14-7-10(11-6-13(22)16(23)15(8-11)33-9(2)21(30)31)4-5-12(14)18-24-19-17(20(29)25-18)26-28-27-19/h4-9H,3H2,1-2H3,(H,30,31)(H2,24,25,26,27,28,29)/t9-/m0/s1
InChIKeyCAVBVBGSDIESDO-VIFPVBQESA-N
XLogP2.90
TPSA143.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.39
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-2,3-difluorophenoxy]propanoic acid?
The IUPAC name of (2S)-2-[5-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-2,3-difluorophenoxy]propanoic acid (CID 154610088) is (2S)-2-[5-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-2,3-difluorophenoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[5-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-2,3-difluorophenoxy]propanoic acid?
The canonical SMILES for (2S)-2-[5-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-2,3-difluorophenoxy]propanoic acid is CCOc1cc(-c2cc(F)c(F)c(O[C@@H](C)C(=O)O)c2)ccc1-c1nc2n[nH]nc2c(=O)[nH]1.
What is the InChIKey of (2S)-2-[5-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-2,3-difluorophenoxy]propanoic acid?
The InChIKey is CAVBVBGSDIESDO-VIFPVBQESA-N. The full InChI is InChI=1S/C21H17F2N5O5/c1-3-32-14-7-10(11-6-13(22)16(23)15(8-11)33-9(2)21(30)31)4-5-12(14)18-24-19-17(20(29)25-18)26-28-27-19/h4-9H,3H2,1-2H3,(H,30,31)(H2,24,25,26,27,28,29)/t9-/m0/s1.
What are the key properties of (2S)-2-[5-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-2,3-difluorophenoxy]propanoic acid?
(2S)-2-[5-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-2,3-difluorophenoxy]propanoic acid has a molecular weight of 457.39 g/mol, XLogP of 2.90, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-2,3-difluorophenoxy]propanoic acid is sourced from PubChem (CID 154610088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).