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

C20H21F3N2O4S — CID 118743586

IUPAC[5-(cyclopropylmethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccsc1)N1CCc2c(COCC3CC3)cncc2C1
InChIInChI=1S/C18H20N2O2S.C2HF3O2/c21-18(14-4-6-23-12-14)20-5-3-17-15(9-20)7-19-8-16(17)11-22-10-13-1-2-13;3-2(4,5)1(6)7/h4,6-8,12-13H,1-3,5,9-11H2;(H,6,7)
InChIKeyVMFMYVBIXVGGBT-UHFFFAOYSA-N
MW442.46 g/mol
LogP3.90
Rot. Bonds5

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

[5-(cyclopropylmethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 118743586) 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-3-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[5-(cyclopropylmethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID118743586
Molecular FormulaC20H21F3N2O4S
Molecular Weight442.46 g/mol
Exact Mass442.12
IUPAC Name[5-(cyclopropylmethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccsc1)N1CCc2c(COCC3CC3)cncc2C1
InChIInChI=1S/C18H20N2O2S.C2HF3O2/c21-18(14-4-6-23-12-14)20-5-3-17-15(9-20)7-19-8-16(17)11-22-10-13-1-2-13;3-2(4,5)1(6)7/h4,6-8,12-13H,1-3,5,9-11H2;(H,6,7)
InChIKeyVMFMYVBIXVGGBT-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-(pyridin-4-ylmethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-thiophen-3-ylmethanone
CID 97381989
[5-(methoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-thiophen-3-ylmethanone
CID 97463683
[5-(cyclopropylmethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-thiophen-3-ylmethanone
CID 97463807
5-(methoxymethyl)-2-(thiophen-2-ylmethyl)-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid)
CID 118745927
[(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 127021893
[(3aS,6aS)-3a-(pyridin-3-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
CID 127023726
[3-(Pyridin-4-ylmethoxy)-1-oxa-8-azaspiro[4.5]decan-8-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155825180
1-[5-(cyclopropylmethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid
CID 155826137
5-(prop-2-enoxymethyl)-2-(thiophen-2-ylmethyl)-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid)
CID 155828636
[(3R,5S)-3-(pyridin-3-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
CID 155830003
[3-(Pyridin-4-ylmethoxy)-1-oxa-8-azaspiro[4.5]decan-8-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
CID 155830012
2-cyclopropyl-1-[5-(1,3-thiazol-2-ylmethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]ethanone;bis(2,2,2-trifluoroacetic acid)
CID 155831231

Frequently Asked Questions

What is the IUPAC name of [5-(cyclopropylmethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [5-(cyclopropylmethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid (CID 118743586) is [5-(cyclopropylmethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [5-(cyclopropylmethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [5-(cyclopropylmethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1ccsc1)N1CCc2c(COCC3CC3)cncc2C1.
What is the InChIKey of [5-(cyclopropylmethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is VMFMYVBIXVGGBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2S.C2HF3O2/c21-18(14-4-6-23-12-14)20-5-3-17-15(9-20)7-19-8-16(17)11-22-10-13-1-2-13;3-2(4,5)1(6)7/h4,6-8,12-13H,1-3,5,9-11H2;(H,6,7).
What are the key properties of [5-(cyclopropylmethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid?
[5-(cyclopropylmethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-thiophen-3-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-3-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).