5-[1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-3-pyridin-4-yl-1,2,4-oxadiazole;bis(2,2,2-trifluoroacetic acid)

C24H24F6N4O7 — CID 117074418

IUPAC5-[1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-3-pyridin-4-yl-1,2,4-oxadiazole;bis(2,2,2-trifluoroacetic acid)
SMILESCOc1cc(CN2CCC(c3nc(-c4ccncc4)no3)C2)cc(OC)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H22N4O3.2C2HF3O2/c1-25-17-9-14(10-18(11-17)26-2)12-24-8-5-16(13-24)20-22-19(23-27-20)15-3-6-21-7-4-15;2*3-2(4,5)1(6)7/h3-4,6-7,9-11,16H,5,8,12-13H2,1-2H3;2*(H,6,7)
InChIKeySJQJQMDBCNSOPG-UHFFFAOYSA-N
MW594.47 g/mol
LogP4.40
Rot. Bonds6

About 5-[1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-3-pyridin-4-yl-1,2,4-oxadiazole;bis(2,2,2-trifluoroacetic acid)

5-[1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-3-pyridin-4-yl-1,2,4-oxadiazole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 117074418) has the molecular formula C24H24F6N4O7 and a molecular weight of 594.47 g/mol. Its IUPAC name is 5-[1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-3-pyridin-4-yl-1,2,4-oxadiazole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name5-[1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-3-pyridin-4-yl-1,2,4-oxadiazole;bis(2,2,2-trifluoroacetic acid)
PubChem CID117074418
Molecular FormulaC24H24F6N4O7
Molecular Weight594.47 g/mol
Exact Mass594.15
IUPAC Name5-[1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-3-pyridin-4-yl-1,2,4-oxadiazole;bis(2,2,2-trifluoroacetic acid)
SMILESCOc1cc(CN2CCC(c3nc(-c4ccncc4)no3)C2)cc(OC)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H22N4O3.2C2HF3O2/c1-25-17-9-14(10-18(11-17)26-2)12-24-8-5-16(13-24)20-22-19(23-27-20)15-3-6-21-7-4-15;2*3-2(4,5)1(6)7/h3-4,6-7,9-11,16H,5,8,12-13H2,1-2H3;2*(H,6,7)
InChIKeySJQJQMDBCNSOPG-UHFFFAOYSA-N
XLogP4.40
TPSA148.11 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.47
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-[1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-3-pyridin-4-yl-1,2,4-oxadiazole;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

5-[(3S)-1-benzylpyrrolidin-3-yl]-3-pyridin-4-yl-1,2,4-oxadiazole
CID 95849667
5-[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]-3-pyridin-4-yl-1,2,4-oxadiazole
CID 95849680
5-[1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-yl]-3-(4-methylsulfonylphenyl)-1,2,4-oxadiazole
CID 24731548
5-[(3S)-1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl]-3-pyridin-4-yl-1,2,4-oxadiazole
CID 92568601
5-[1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl]-3-pyridin-4-yl-1,2,4-oxadiazole
CID 110235458
5-[(3S)-1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]-3-pyridin-4-yl-1,2,4-oxadiazole
CID 95849685
5-[(3S)-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 95830092
(2S)-2-amino-3-(4-bromophenyl)-1-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]propan-1-one;bis(2,2,2-trifluoroacetic acid)
CID 117073497
2-amino-2-(4-bromophenyl)-1-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid)
CID 117073493
2-methoxy-1-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethanone
CID 72938728
2-methoxy-1-[(3R)-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethanone
CID 97456697
3-(4-methylphenyl)-5-[(3S)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 95830116

Frequently Asked Questions

What is the IUPAC name of 5-[1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-3-pyridin-4-yl-1,2,4-oxadiazole;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 5-[1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-3-pyridin-4-yl-1,2,4-oxadiazole;bis(2,2,2-trifluoroacetic acid) (CID 117074418) is 5-[1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-3-pyridin-4-yl-1,2,4-oxadiazole;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 5-[1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-3-pyridin-4-yl-1,2,4-oxadiazole;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 5-[1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-3-pyridin-4-yl-1,2,4-oxadiazole;bis(2,2,2-trifluoroacetic acid) is COc1cc(CN2CCC(c3nc(-c4ccncc4)no3)C2)cc(OC)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 5-[1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-3-pyridin-4-yl-1,2,4-oxadiazole;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is SJQJQMDBCNSOPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3.2C2HF3O2/c1-25-17-9-14(10-18(11-17)26-2)12-24-8-5-16(13-24)20-22-19(23-27-20)15-3-6-21-7-4-15;2*3-2(4,5)1(6)7/h3-4,6-7,9-11,16H,5,8,12-13H2,1-2H3;2*(H,6,7).
What are the key properties of 5-[1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-3-pyridin-4-yl-1,2,4-oxadiazole;bis(2,2,2-trifluoroacetic acid)?
5-[1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-3-pyridin-4-yl-1,2,4-oxadiazole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 594.47 g/mol, XLogP of 4.40, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-3-pyridin-4-yl-1,2,4-oxadiazole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 117074418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).