[5-(ethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid

C17H18F3N3O4S — CID 118744611

IUPAC[5-(ethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCCOCc1cncc2c1CCN(C(=O)c1cscn1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H17N3O2S.C2HF3O2/c1-2-20-8-12-6-16-5-11-7-18(4-3-13(11)12)15(19)14-9-21-10-17-14;3-2(4,5)1(6)7/h5-6,9-10H,2-4,7-8H2,1H3;(H,6,7)
InChIKeyFDRFYLMFIRNBDX-UHFFFAOYSA-N
MW417.41 g/mol
LogP2.91
Rot. Bonds4

About [5-(ethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid

[5-(ethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 118744611) has the molecular formula C17H18F3N3O4S and a molecular weight of 417.41 g/mol. Its IUPAC name is [5-(ethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[5-(ethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID118744611
Molecular FormulaC17H18F3N3O4S
Molecular Weight417.41 g/mol
Exact Mass417.10
IUPAC Name[5-(ethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCCOCc1cncc2c1CCN(C(=O)c1cscn1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H17N3O2S.C2HF3O2/c1-2-20-8-12-6-16-5-11-7-18(4-3-13(11)12)15(19)14-9-21-10-17-14;3-2(4,5)1(6)7/h5-6,9-10H,2-4,7-8H2,1H3;(H,6,7)
InChIKeyFDRFYLMFIRNBDX-UHFFFAOYSA-N
XLogP2.91
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.41
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[5-(ethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-(3-methylfuran-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 155826687
[5-(cyclopropylmethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 171672953
1-[5-(methoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid
CID 155847947
2-[5-(methoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid)
CID 155839827
1-[5-(cyclopropylmethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-2-ethoxyethanone
CID 97463820
2-(cyclopropylmethyl)-5-(methoxymethyl)-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid)
CID 155846251
(5-methyl-1,2-oxazol-3-yl)-[5-(prop-2-enoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]methanone
CID 97463771
3-[5-(cyclopropylmethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridine-2-carbonyl]benzonitrile;2,2,2-trifluoroacetic acid
CID 118742816
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-[5-[(dimethylamino)methyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid
CID 171697264
2-[(5-methylthiophen-2-yl)methyl]-5-(prop-2-enoxymethyl)-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid)
CID 155855905
1-[5-(methoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]ethanone
CID 97463707

Frequently Asked Questions

What is the IUPAC name of [5-(ethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [5-(ethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid (CID 118744611) is [5-(ethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [5-(ethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [5-(ethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid is CCOCc1cncc2c1CCN(C(=O)c1cscn1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of [5-(ethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is FDRFYLMFIRNBDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2S.C2HF3O2/c1-2-20-8-12-6-16-5-11-7-18(4-3-13(11)12)15(19)14-9-21-10-17-14;3-2(4,5)1(6)7/h5-6,9-10H,2-4,7-8H2,1H3;(H,6,7).
What are the key properties of [5-(ethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
[5-(ethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 417.41 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(ethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).