[(3R)-3-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-(4-fluorophenyl)methanone

C17H17FN6O2 — CID 99759333

IUPAC[(3R)-3-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-(4-fluorophenyl)methanone
SMILESCCc1noc(-c2cn([C@@H]3CCN(C(=O)c4ccc(F)cc4)C3)nn2)n1
InChIInChI=1S/C17H17FN6O2/c1-2-15-19-16(26-21-15)14-10-24(22-20-14)13-7-8-23(9-13)17(25)11-3-5-12(18)6-4-11/h3-6,10,13H,2,7-9H2,1H3/t13-/m1/s1
InChIKeyRXCORGOMIUIHDO-CYBMUJFWSA-N
MW356.36 g/mol
LogP2.12
Rot. Bonds4

About [(3R)-3-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-(4-fluorophenyl)methanone

[(3R)-3-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-(4-fluorophenyl)methanone (PubChem CID 99759333) has the molecular formula C17H17FN6O2 and a molecular weight of 356.36 g/mol. Its IUPAC name is [(3R)-3-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name[(3R)-3-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-(4-fluorophenyl)methanone
PubChem CID99759333
Molecular FormulaC17H17FN6O2
Molecular Weight356.36 g/mol
Exact Mass356.14
IUPAC Name[(3R)-3-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-(4-fluorophenyl)methanone
SMILESCCc1noc(-c2cn([C@@H]3CCN(C(=O)c4ccc(F)cc4)C3)nn2)n1
InChIInChI=1S/C17H17FN6O2/c1-2-15-19-16(26-21-15)14-10-24(22-20-14)13-7-8-23(9-13)17(25)11-3-5-12(18)6-4-11/h3-6,10,13H,2,7-9H2,1H3/t13-/m1/s1
InChIKeyRXCORGOMIUIHDO-CYBMUJFWSA-N
XLogP2.12
TPSA89.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.36
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[(3R)-3-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-phenylmethanone
CID 99757505
[3-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-(4-methoxyphenyl)methanone
CID 91892242
(3-bromophenyl)-[3-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone
CID 91892251
1-[4-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]-2-(4-fluorophenyl)ethanone
CID 91891820
(3-chlorophenyl)-[(3R)-3-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone
CID 99757649
[(3R)-3-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-[3-(trifluoromethoxy)phenyl]methanone
CID 99757513
[(3R)-3-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone
CID 99757613
(3-chlorophenyl)-[3-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone
CID 91908565
3-[4-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidine-1-carbonyl]benzonitrile
CID 91891818
(2,5-difluorophenyl)-[(3R)-3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone
CID 99757455
(4-methoxyphenyl)-[(3S)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone
CID 99757698
(3,4-difluorophenyl)-[3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone
CID 91908522

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-(4-fluorophenyl)methanone?
The IUPAC name of [(3R)-3-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-(4-fluorophenyl)methanone (CID 99759333) is [(3R)-3-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-(4-fluorophenyl)methanone.
What is the SMILES notation for [(3R)-3-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-(4-fluorophenyl)methanone?
The canonical SMILES for [(3R)-3-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-(4-fluorophenyl)methanone is CCc1noc(-c2cn([C@@H]3CCN(C(=O)c4ccc(F)cc4)C3)nn2)n1.
What is the InChIKey of [(3R)-3-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-(4-fluorophenyl)methanone?
The InChIKey is RXCORGOMIUIHDO-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H17FN6O2/c1-2-15-19-16(26-21-15)14-10-24(22-20-14)13-7-8-23(9-13)17(25)11-3-5-12(18)6-4-11/h3-6,10,13H,2,7-9H2,1H3/t13-/m1/s1.
What are the key properties of [(3R)-3-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-(4-fluorophenyl)methanone?
[(3R)-3-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-(4-fluorophenyl)methanone has a molecular weight of 356.36 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 99759333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).