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

C21H23F3N2O4S — CID 155826137

IUPAC1-[5-(cyclopropylmethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid
SMILESO=C(Cc1cccs1)N1CCc2c(COCC3CC3)cncc2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H22N2O2S.C2HF3O2/c22-19(8-17-2-1-7-24-17)21-6-5-18-15(11-21)9-20-10-16(18)13-23-12-14-3-4-14;3-2(4,5)1(6)7/h1-2,7,9-10,14H,3-6,8,11-13H2;(H,6,7)
InChIKeyLAEPOZUIIYVCAX-UHFFFAOYSA-N
MW456.49 g/mol
LogP3.83
Rot. Bonds6

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

1-[5-(cyclopropylmethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid (PubChem CID 155826137) has the molecular formula C21H23F3N2O4S and a molecular weight of 456.49 g/mol. Its IUPAC name is 1-[5-(cyclopropylmethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[5-(cyclopropylmethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid
PubChem CID155826137
Molecular FormulaC21H23F3N2O4S
Molecular Weight456.49 g/mol
Exact Mass456.13
IUPAC Name1-[5-(cyclopropylmethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid
SMILESO=C(Cc1cccs1)N1CCc2c(COCC3CC3)cncc2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H22N2O2S.C2HF3O2/c22-19(8-17-2-1-7-24-17)21-6-5-18-15(11-21)9-20-10-16(18)13-23-12-14-3-4-14;3-2(4,5)1(6)7/h1-2,7,9-10,14H,3-6,8,11-13H2;(H,6,7)
InChIKeyLAEPOZUIIYVCAX-UHFFFAOYSA-N
XLogP3.83
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.49
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(cyclopropylmethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[5-(cyclopropylmethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid (CID 155826137) is 1-[5-(cyclopropylmethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[5-(cyclopropylmethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[5-(cyclopropylmethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid is O=C(Cc1cccs1)N1CCc2c(COCC3CC3)cncc2C1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[5-(cyclopropylmethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid?
The InChIKey is LAEPOZUIIYVCAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2S.C2HF3O2/c22-19(8-17-2-1-7-24-17)21-6-5-18-15(11-21)9-20-10-16(18)13-23-12-14-3-4-14;3-2(4,5)1(6)7/h1-2,7,9-10,14H,3-6,8,11-13H2;(H,6,7).
What are the key properties of 1-[5-(cyclopropylmethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid?
1-[5-(cyclopropylmethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid has a molecular weight of 456.49 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(cyclopropylmethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155826137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).