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

C20H21F3N2O4S — CID 171672953

IUPAC[5-(cyclopropylmethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cccs1)N1CCc2c(COCC3CC3)cncc2C1
InChIInChI=1S/C18H20N2O2S.C2HF3O2/c21-18(17-2-1-7-23-17)20-6-5-16-14(10-20)8-19-9-15(16)12-22-11-13-3-4-13;3-2(4,5)1(6)7/h1-2,7-9,13H,3-6,10-12H2;(H,6,7)
InChIKeyPMIZSOXALKPLCM-UHFFFAOYSA-N
MW442.46 g/mol
LogP3.90
Rot. Bonds5

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

[5-(cyclopropylmethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 171672953) has the molecular formula C20H21F3N2O4S and a molecular weight of 442.46 g/mol. Its IUPAC name is [5-(cyclopropylmethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[5-(cyclopropylmethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID171672953
Molecular FormulaC20H21F3N2O4S
Molecular Weight442.46 g/mol
Exact Mass442.12
IUPAC Name[5-(cyclopropylmethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cccs1)N1CCc2c(COCC3CC3)cncc2C1
InChIInChI=1S/C18H20N2O2S.C2HF3O2/c21-18(17-2-1-7-23-17)20-6-5-16-14(10-20)8-19-9-15(16)12-22-11-13-3-4-13;3-2(4,5)1(6)7/h1-2,7-9,13H,3-6,10-12H2;(H,6,7)
InChIKeyPMIZSOXALKPLCM-UHFFFAOYSA-N
XLogP3.90
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.46
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[5-(cyclopropylmethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-thiophen-2-ylmethanone
CID 97463814
3-[5-(cyclopropylmethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridine-2-carbonyl]benzonitrile;2,2,2-trifluoroacetic acid
CID 118742816
[5-(cyclopropylmethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-thiophen-3-ylmethanone
CID 97463807
1-[5-(cyclopropylmethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]ethanone
CID 155878126
5-(cyclopropylmethoxymethyl)-2-(pyridin-3-ylmethyl)-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid)
CID 171688737
5-(cyclopropylmethoxymethyl)-2-[(5-methylthiophen-2-yl)methyl]-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid)
CID 155846246
1-[5-(methoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid
CID 155847947
cyclopent-3-en-1-yl-[5-(cyclopropylmethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]methanone
CID 124803044
3-[5-(cyclopropylmethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridine-2-carbonyl]benzonitrile
CID 97463815
[5-(cyclopropylmethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-(4-methylcyclohexyl)methanone
CID 131689608
1-[5-(cyclopropylmethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-2-ethoxyethanone
CID 97463820
1-[5-(cyclopropylmethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-3-methylsulfonylpropan-1-one
CID 131689668

Frequently Asked Questions

What is the IUPAC name of [5-(cyclopropylmethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [5-(cyclopropylmethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid (CID 171672953) is [5-(cyclopropylmethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [5-(cyclopropylmethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [5-(cyclopropylmethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1cccs1)N1CCc2c(COCC3CC3)cncc2C1.
What is the InChIKey of [5-(cyclopropylmethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is PMIZSOXALKPLCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2S.C2HF3O2/c21-18(17-2-1-7-23-17)20-6-5-16-14(10-20)8-19-9-15(16)12-22-11-13-3-4-13;3-2(4,5)1(6)7/h1-2,7-9,13H,3-6,10-12H2;(H,6,7).
What are the key properties of [5-(cyclopropylmethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid?
[5-(cyclopropylmethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 442.46 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(cyclopropylmethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171672953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).