3-(cyclobutylamino)-7-(2-methoxyethyl)-6,8-dihydro-5H-2,7-naphthyridine-4-carboxylic acid;2,2,2-trifluoroacetic acid

C18H24F3N3O5 — CID 155843551

IUPAC3-(cyclobutylamino)-7-(2-methoxyethyl)-6,8-dihydro-5H-2,7-naphthyridine-4-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCOCCN1CCc2c(cnc(NC3CCC3)c2C(=O)O)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23N3O3.C2HF3O2/c1-22-8-7-19-6-5-13-11(10-19)9-17-15(14(13)16(20)21)18-12-3-2-4-12;3-2(4,5)1(6)7/h9,12H,2-8,10H2,1H3,(H,17,18)(H,20,21);(H,6,7)
InChIKeyPRJYKUHORNVMIN-UHFFFAOYSA-N
MW419.40 g/mol
LogP2.38
Rot. Bonds6

About 3-(cyclobutylamino)-7-(2-methoxyethyl)-6,8-dihydro-5H-2,7-naphthyridine-4-carboxylic acid;2,2,2-trifluoroacetic acid

3-(cyclobutylamino)-7-(2-methoxyethyl)-6,8-dihydro-5H-2,7-naphthyridine-4-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 155843551) has the molecular formula C18H24F3N3O5 and a molecular weight of 419.40 g/mol. Its IUPAC name is 3-(cyclobutylamino)-7-(2-methoxyethyl)-6,8-dihydro-5H-2,7-naphthyridine-4-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(cyclobutylamino)-7-(2-methoxyethyl)-6,8-dihydro-5H-2,7-naphthyridine-4-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID155843551
Molecular FormulaC18H24F3N3O5
Molecular Weight419.40 g/mol
Exact Mass419.17
IUPAC Name3-(cyclobutylamino)-7-(2-methoxyethyl)-6,8-dihydro-5H-2,7-naphthyridine-4-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCOCCN1CCc2c(cnc(NC3CCC3)c2C(=O)O)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23N3O3.C2HF3O2/c1-22-8-7-19-6-5-13-11(10-19)9-17-15(14(13)16(20)21)18-12-3-2-4-12;3-2(4,5)1(6)7/h9,12H,2-8,10H2,1H3,(H,17,18)(H,20,21);(H,6,7)
InChIKeyPRJYKUHORNVMIN-UHFFFAOYSA-N
XLogP2.38
TPSA111.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.40
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclobutylamino)-7-(2-methoxyethyl)-6,8-dihydro-5H-2,7-naphthyridine-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(cyclobutylamino)-7-(2-methoxyethyl)-6,8-dihydro-5H-2,7-naphthyridine-4-carboxylic acid;2,2,2-trifluoroacetic acid (CID 155843551) is 3-(cyclobutylamino)-7-(2-methoxyethyl)-6,8-dihydro-5H-2,7-naphthyridine-4-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(cyclobutylamino)-7-(2-methoxyethyl)-6,8-dihydro-5H-2,7-naphthyridine-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(cyclobutylamino)-7-(2-methoxyethyl)-6,8-dihydro-5H-2,7-naphthyridine-4-carboxylic acid;2,2,2-trifluoroacetic acid is COCCN1CCc2c(cnc(NC3CCC3)c2C(=O)O)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(cyclobutylamino)-7-(2-methoxyethyl)-6,8-dihydro-5H-2,7-naphthyridine-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is PRJYKUHORNVMIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O3.C2HF3O2/c1-22-8-7-19-6-5-13-11(10-19)9-17-15(14(13)16(20)21)18-12-3-2-4-12;3-2(4,5)1(6)7/h9,12H,2-8,10H2,1H3,(H,17,18)(H,20,21);(H,6,7).
What are the key properties of 3-(cyclobutylamino)-7-(2-methoxyethyl)-6,8-dihydro-5H-2,7-naphthyridine-4-carboxylic acid;2,2,2-trifluoroacetic acid?
3-(cyclobutylamino)-7-(2-methoxyethyl)-6,8-dihydro-5H-2,7-naphthyridine-4-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 419.40 g/mol, XLogP of 2.38, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclobutylamino)-7-(2-methoxyethyl)-6,8-dihydro-5H-2,7-naphthyridine-4-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155843551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).