[(2S)-2-[3-(2-ethoxy-3-pyridinyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-[4-fluoro-5-methoxy-2-(triazol-2-yl)phenyl]methanone

C22H20FN7O4 — CID 86267490

IUPAC[(2S)-2-[3-(2-ethoxy-3-pyridinyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-[4-fluoro-5-methoxy-2-(triazol-2-yl)phenyl]methanone
SMILESCCOc1ncccc1-c1noc([C@@H]2CCN2C(=O)c2cc(OC)c(F)cc2-n2nccn2)n1
InChIInChI=1S/C22H20FN7O4/c1-3-33-20-13(5-4-7-24-20)19-27-21(34-28-19)16-6-10-29(16)22(31)14-11-18(32-2)15(23)12-17(14)30-25-8-9-26-30/h4-5,7-9,11-12,16H,3,6,10H2,1-2H3/t16-/m0/s1
InChIKeyWNPVWEYECZTFJN-INIZCTEOSA-N
MW465.45 g/mol
LogP2.85
Rot. Bonds7

About [(2S)-2-[3-(2-ethoxy-3-pyridinyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-[4-fluoro-5-methoxy-2-(triazol-2-yl)phenyl]methanone

[(2S)-2-[3-(2-ethoxy-3-pyridinyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-[4-fluoro-5-methoxy-2-(triazol-2-yl)phenyl]methanone (PubChem CID 86267490) has the molecular formula C22H20FN7O4 and a molecular weight of 465.45 g/mol. Its IUPAC name is [(2S)-2-[3-(2-ethoxy-3-pyridinyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-[4-fluoro-5-methoxy-2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(2S)-2-[3-(2-ethoxy-3-pyridinyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-[4-fluoro-5-methoxy-2-(triazol-2-yl)phenyl]methanone
PubChem CID86267490
Molecular FormulaC22H20FN7O4
Molecular Weight465.45 g/mol
Exact Mass465.16
IUPAC Name[(2S)-2-[3-(2-ethoxy-3-pyridinyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-[4-fluoro-5-methoxy-2-(triazol-2-yl)phenyl]methanone
SMILESCCOc1ncccc1-c1noc([C@@H]2CCN2C(=O)c2cc(OC)c(F)cc2-n2nccn2)n1
InChIInChI=1S/C22H20FN7O4/c1-3-33-20-13(5-4-7-24-20)19-27-21(34-28-19)16-6-10-29(16)22(31)14-11-18(32-2)15(23)12-17(14)30-25-8-9-26-30/h4-5,7-9,11-12,16H,3,6,10H2,1-2H3/t16-/m0/s1
InChIKeyWNPVWEYECZTFJN-INIZCTEOSA-N
XLogP2.85
TPSA121.29 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.45
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[3-(2-ethoxy-3-pyridinyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-[4-fluoro-5-methoxy-2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(2S)-2-[3-(2-ethoxy-3-pyridinyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-[4-fluoro-5-methoxy-2-(triazol-2-yl)phenyl]methanone (CID 86267490) is [(2S)-2-[3-(2-ethoxy-3-pyridinyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-[4-fluoro-5-methoxy-2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(2S)-2-[3-(2-ethoxy-3-pyridinyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-[4-fluoro-5-methoxy-2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(2S)-2-[3-(2-ethoxy-3-pyridinyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-[4-fluoro-5-methoxy-2-(triazol-2-yl)phenyl]methanone is CCOc1ncccc1-c1noc([C@@H]2CCN2C(=O)c2cc(OC)c(F)cc2-n2nccn2)n1.
What is the InChIKey of [(2S)-2-[3-(2-ethoxy-3-pyridinyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-[4-fluoro-5-methoxy-2-(triazol-2-yl)phenyl]methanone?
The InChIKey is WNPVWEYECZTFJN-INIZCTEOSA-N. The full InChI is InChI=1S/C22H20FN7O4/c1-3-33-20-13(5-4-7-24-20)19-27-21(34-28-19)16-6-10-29(16)22(31)14-11-18(32-2)15(23)12-17(14)30-25-8-9-26-30/h4-5,7-9,11-12,16H,3,6,10H2,1-2H3/t16-/m0/s1.
What are the key properties of [(2S)-2-[3-(2-ethoxy-3-pyridinyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-[4-fluoro-5-methoxy-2-(triazol-2-yl)phenyl]methanone?
[(2S)-2-[3-(2-ethoxy-3-pyridinyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-[4-fluoro-5-methoxy-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 465.45 g/mol, XLogP of 2.85, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[3-(2-ethoxy-3-pyridinyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-[4-fluoro-5-methoxy-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 86267490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).