1-[5-[(dimethylamino)methyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid

C19H22F3N3O3S — CID 171697264

IUPAC1-[5-[(dimethylamino)methyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid
SMILESCN(C)Cc1cncc2c1CCN(C(=O)Cc1ccsc1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H21N3OS.C2HF3O2/c1-19(2)10-14-8-18-9-15-11-20(5-3-16(14)15)17(21)7-13-4-6-22-12-13;3-2(4,5)1(6)7/h4,6,8-9,12H,3,5,7,10-11H2,1-2H3;(H,6,7)
InChIKeyWAAPDWYWWVQMHW-UHFFFAOYSA-N
MW429.46 g/mol
LogP2.97
Rot. Bonds4

About 1-[5-[(dimethylamino)methyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid

1-[5-[(dimethylamino)methyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid (PubChem CID 171697264) has the molecular formula C19H22F3N3O3S and a molecular weight of 429.46 g/mol. Its IUPAC name is 1-[5-[(dimethylamino)methyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[5-[(dimethylamino)methyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid
PubChem CID171697264
Molecular FormulaC19H22F3N3O3S
Molecular Weight429.46 g/mol
Exact Mass429.13
IUPAC Name1-[5-[(dimethylamino)methyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid
SMILESCN(C)Cc1cncc2c1CCN(C(=O)Cc1ccsc1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H21N3OS.C2HF3O2/c1-19(2)10-14-8-18-9-15-11-20(5-3-16(14)15)17(21)7-13-4-6-22-12-13;3-2(4,5)1(6)7/h4,6,8-9,12H,3,5,7,10-11H2,1-2H3;(H,6,7)
InChIKeyWAAPDWYWWVQMHW-UHFFFAOYSA-N
XLogP2.97
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.46
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-(methoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid
CID 155847947
1-[5-[(dimethylamino)methyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-2-[methyl(propan-2-yl)amino]ethanone
CID 131689696
[5-[(dimethylamino)methyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-(3-fluoro-4-methylphenyl)methanone;dihydrochloride
CID 155841271
[5-[(dimethylamino)methyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-morpholin-4-ylmethanone
CID 97389711
[5-(ethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 118744611
[5-(cyclopropylmethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 171672953
7-[2-(4-fluorophenyl)acetyl]-6,8-dihydro-5H-2,7-naphthyridine-4-carboxylic acid
CID 112532717
2-[5-(methoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid)
CID 155839827
2-[(7-benzyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl)methoxy]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid)
CID 118746102
1-[2-(piperidin-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid
CID 155852281
[5-(cyclopropylmethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-thiophen-3-ylmethanone
CID 97463807
N-methyl-N-(1-methylpyrrolidin-3-yl)-6-(2-thiophen-3-ylacetyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxamide
CID 166620617

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(dimethylamino)methyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[5-[(dimethylamino)methyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid (CID 171697264) is 1-[5-[(dimethylamino)methyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[5-[(dimethylamino)methyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[5-[(dimethylamino)methyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid is CN(C)Cc1cncc2c1CCN(C(=O)Cc1ccsc1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[5-[(dimethylamino)methyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid?
The InChIKey is WAAPDWYWWVQMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3OS.C2HF3O2/c1-19(2)10-14-8-18-9-15-11-20(5-3-16(14)15)17(21)7-13-4-6-22-12-13;3-2(4,5)1(6)7/h4,6,8-9,12H,3,5,7,10-11H2,1-2H3;(H,6,7).
What are the key properties of 1-[5-[(dimethylamino)methyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid?
1-[5-[(dimethylamino)methyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid has a molecular weight of 429.46 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(dimethylamino)methyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171697264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).