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

C24H22F2N6O4 — CID 118355185

IUPAC[(2S)-2-[5-(2-ethoxy-3-fluorophenyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-[4-fluoro-5-methoxy-2-(triazol-2-yl)phenyl]methanone
SMILESCCOc1c(F)cccc1-c1nc([C@@H]2CCCN2C(=O)c2cc(OC)c(F)cc2-n2nccn2)no1
InChIInChI=1S/C24H22F2N6O4/c1-3-35-21-14(6-4-7-16(21)25)23-29-22(30-36-23)18-8-5-11-31(18)24(33)15-12-20(34-2)17(26)13-19(15)32-27-9-10-28-32/h4,6-7,9-10,12-13,18H,3,5,8,11H2,1-2H3/t18-/m0/s1
InChIKeySHWGJZBKQDDROG-SFHVURJKSA-N
MW496.47 g/mol
LogP3.98
Rot. Bonds7

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

[(2S)-2-[5-(2-ethoxy-3-fluorophenyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-[4-fluoro-5-methoxy-2-(triazol-2-yl)phenyl]methanone (PubChem CID 118355185) has the molecular formula C24H22F2N6O4 and a molecular weight of 496.47 g/mol. Its IUPAC name is [(2S)-2-[5-(2-ethoxy-3-fluorophenyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-[4-fluoro-5-methoxy-2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(2S)-2-[5-(2-ethoxy-3-fluorophenyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-[4-fluoro-5-methoxy-2-(triazol-2-yl)phenyl]methanone
PubChem CID118355185
Molecular FormulaC24H22F2N6O4
Molecular Weight496.47 g/mol
Exact Mass496.17
IUPAC Name[(2S)-2-[5-(2-ethoxy-3-fluorophenyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-[4-fluoro-5-methoxy-2-(triazol-2-yl)phenyl]methanone
SMILESCCOc1c(F)cccc1-c1nc([C@@H]2CCCN2C(=O)c2cc(OC)c(F)cc2-n2nccn2)no1
InChIInChI=1S/C24H22F2N6O4/c1-3-35-21-14(6-4-7-16(21)25)23-29-22(30-36-23)18-8-5-11-31(18)24(33)15-12-20(34-2)17(26)13-19(15)32-27-9-10-28-32/h4,6-7,9-10,12-13,18H,3,5,8,11H2,1-2H3/t18-/m0/s1
InChIKeySHWGJZBKQDDROG-SFHVURJKSA-N
XLogP3.98
TPSA108.40 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.47
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[5-(2-ethoxy-3-fluorophenyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-[4-fluoro-5-methoxy-2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(2S)-2-[5-(2-ethoxy-3-fluorophenyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-[4-fluoro-5-methoxy-2-(triazol-2-yl)phenyl]methanone (CID 118355185) is [(2S)-2-[5-(2-ethoxy-3-fluorophenyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-[4-fluoro-5-methoxy-2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(2S)-2-[5-(2-ethoxy-3-fluorophenyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-[4-fluoro-5-methoxy-2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(2S)-2-[5-(2-ethoxy-3-fluorophenyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-[4-fluoro-5-methoxy-2-(triazol-2-yl)phenyl]methanone is CCOc1c(F)cccc1-c1nc([C@@H]2CCCN2C(=O)c2cc(OC)c(F)cc2-n2nccn2)no1.
What is the InChIKey of [(2S)-2-[5-(2-ethoxy-3-fluorophenyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-[4-fluoro-5-methoxy-2-(triazol-2-yl)phenyl]methanone?
The InChIKey is SHWGJZBKQDDROG-SFHVURJKSA-N. The full InChI is InChI=1S/C24H22F2N6O4/c1-3-35-21-14(6-4-7-16(21)25)23-29-22(30-36-23)18-8-5-11-31(18)24(33)15-12-20(34-2)17(26)13-19(15)32-27-9-10-28-32/h4,6-7,9-10,12-13,18H,3,5,8,11H2,1-2H3/t18-/m0/s1.
What are the key properties of [(2S)-2-[5-(2-ethoxy-3-fluorophenyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-[4-fluoro-5-methoxy-2-(triazol-2-yl)phenyl]methanone?
[(2S)-2-[5-(2-ethoxy-3-fluorophenyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-[4-fluoro-5-methoxy-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 496.47 g/mol, XLogP of 3.98, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[5-(2-ethoxy-3-fluorophenyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-[4-fluoro-5-methoxy-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 118355185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).