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

C19H17F3N4O4S — CID 154924711

IUPAC1-[4-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCC(=O)c1cc(-c2nc(-c3c(C)ncc4c3CCNC4)no2)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H16N4O2S.C2HF3O2/c1-9-15(13-3-4-18-6-12(13)7-19-9)16-20-17(23-21-16)11-5-14(10(2)22)24-8-11;3-2(4,5)1(6)7/h5,7-8,18H,3-4,6H2,1-2H3;(H,6,7)
InChIKeyQWRGCCKEPJJQEY-UHFFFAOYSA-N
MW454.43 g/mol
LogP3.65
Rot. Bonds3

About 1-[4-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]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]thiophen-2-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 154924711) has the molecular formula C19H17F3N4O4S and a molecular weight of 454.43 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]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]thiophen-2-yl]ethanone;2,2,2-trifluoroacetic acid
PubChem CID154924711
Molecular FormulaC19H17F3N4O4S
Molecular Weight454.43 g/mol
Exact Mass454.09
IUPAC Name1-[4-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCC(=O)c1cc(-c2nc(-c3c(C)ncc4c3CCNC4)no2)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H16N4O2S.C2HF3O2/c1-9-15(13-3-4-18-6-12(13)7-19-9)16-20-17(23-21-16)11-5-14(10(2)22)24-8-11;3-2(4,5)1(6)7/h5,7-8,18H,3-4,6H2,1-2H3;(H,6,7)
InChIKeyQWRGCCKEPJJQEY-UHFFFAOYSA-N
XLogP3.65
TPSA118.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.43
LogP ≤ 53.65
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]thiophen-2-yl]ethanone;2,2,2-trifluoroacetic acid with MolForge

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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]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]thiophen-2-yl]ethanone;2,2,2-trifluoroacetic acid (CID 154924711) is 1-[4-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]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]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]thiophen-2-yl]ethanone;2,2,2-trifluoroacetic acid is CC(=O)c1cc(-c2nc(-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]thiophen-2-yl]ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is QWRGCCKEPJJQEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2S.C2HF3O2/c1-9-15(13-3-4-18-6-12(13)7-19-9)16-20-17(23-21-16)11-5-14(10(2)22)24-8-11;3-2(4,5)1(6)7/h5,7-8,18H,3-4,6H2,1-2H3;(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]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]thiophen-2-yl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 454.43 g/mol, XLogP of 3.65, 3 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]thiophen-2-yl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154924711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).