1-[4-[[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]thiophen-2-yl]ethanone;2,2,2-trifluoroacetic acid

C20H19F3N4O4S — CID 154924779

IUPAC1-[4-[[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]thiophen-2-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCC(=O)c1cc(Cc2nc(-c3c(C)ncc4c3CCNC4)no2)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H18N4O2S.C2HF3O2/c1-10-17(14-3-4-19-7-13(14)8-20-10)18-21-16(24-22-18)6-12-5-15(11(2)23)25-9-12;3-2(4,5)1(6)7/h5,8-9,19H,3-4,6-7H2,1-2H3;(H,6,7)
InChIKeyAFDCBDWMHILIKP-UHFFFAOYSA-N
MW468.46 g/mol
LogP3.57
Rot. Bonds4

About 1-[4-[[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]thiophen-2-yl]ethanone;2,2,2-trifluoroacetic acid

1-[4-[[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]thiophen-2-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 154924779) has the molecular formula C20H19F3N4O4S and a molecular weight of 468.46 g/mol. Its IUPAC name is 1-[4-[[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]thiophen-2-yl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[4-[[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]thiophen-2-yl]ethanone;2,2,2-trifluoroacetic acid
PubChem CID154924779
Molecular FormulaC20H19F3N4O4S
Molecular Weight468.46 g/mol
Exact Mass468.11
IUPAC Name1-[4-[[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]thiophen-2-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCC(=O)c1cc(Cc2nc(-c3c(C)ncc4c3CCNC4)no2)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H18N4O2S.C2HF3O2/c1-10-17(14-3-4-19-7-13(14)8-20-10)18-21-16(24-22-18)6-12-5-15(11(2)23)25-9-12;3-2(4,5)1(6)7/h5,8-9,19H,3-4,6-7H2,1-2H3;(H,6,7)
InChIKeyAFDCBDWMHILIKP-UHFFFAOYSA-N
XLogP3.57
TPSA118.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.46
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[4-[[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]thiophen-2-yl]ethanone;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]thiophen-2-yl]ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[4-[[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]thiophen-2-yl]ethanone;2,2,2-trifluoroacetic acid (CID 154924779) is 1-[4-[[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]thiophen-2-yl]ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[4-[[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]thiophen-2-yl]ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[4-[[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]thiophen-2-yl]ethanone;2,2,2-trifluoroacetic acid is CC(=O)c1cc(Cc2nc(-c3c(C)ncc4c3CCNC4)no2)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[4-[[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]thiophen-2-yl]ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is AFDCBDWMHILIKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2S.C2HF3O2/c1-10-17(14-3-4-19-7-13(14)8-20-10)18-21-16(24-22-18)6-12-5-15(11(2)23)25-9-12;3-2(4,5)1(6)7/h5,8-9,19H,3-4,6-7H2,1-2H3;(H,6,7).
What are the key properties of 1-[4-[[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]thiophen-2-yl]ethanone;2,2,2-trifluoroacetic acid?
1-[4-[[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]thiophen-2-yl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 468.46 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]thiophen-2-yl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154924779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).