4-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]-2-fluoro-N-(trideuteriomethyl)benzamide

C23H26FN5O2 — CID 166082491

IUPAC4-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]-2-fluoro-N-(trideuteriomethyl)benzamide
SMILES[2H]C([2H])([2H])NC(=O)c1ccc(N2CCN(Cc3cnc4cc(CC)c(=O)[nH]c4c3)CC2)cc1F
InChIInChI=1S/C23H26FN5O2/c1-3-16-11-20-21(27-22(16)30)10-15(13-26-20)14-28-6-8-29(9-7-28)17-4-5-18(19(24)12-17)23(31)25-2/h4-5,10-13H,3,6-9,14H2,1-2H3,(H,25,31)(H,27,30)/i2D3
InChIKeyDSFJTJDYRLFLRG-BMSJAHLVSA-N
MW426.51 g/mol
LogP2.31
Rot. Bonds6

About 4-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]-2-fluoro-N-(trideuteriomethyl)benzamide

4-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]-2-fluoro-N-(trideuteriomethyl)benzamide (PubChem CID 166082491) has the molecular formula C23H26FN5O2 and a molecular weight of 426.51 g/mol. Its IUPAC name is 4-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]-2-fluoro-N-(trideuteriomethyl)benzamide.

Molecular Properties

Compound Name4-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]-2-fluoro-N-(trideuteriomethyl)benzamide
PubChem CID166082491
Molecular FormulaC23H26FN5O2
Molecular Weight426.51 g/mol
Exact Mass426.23
IUPAC Name4-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]-2-fluoro-N-(trideuteriomethyl)benzamide
SMILES[2H]C([2H])([2H])NC(=O)c1ccc(N2CCN(Cc3cnc4cc(CC)c(=O)[nH]c4c3)CC2)cc1F
InChIInChI=1S/C23H26FN5O2/c1-3-16-11-20-21(27-22(16)30)10-15(13-26-20)14-28-6-8-29(9-7-28)17-4-5-18(19(24)12-17)23(31)25-2/h4-5,10-13H,3,6-9,14H2,1-2H3,(H,25,31)(H,27,30)/i2D3
InChIKeyDSFJTJDYRLFLRG-BMSJAHLVSA-N
XLogP2.31
TPSA81.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]-2-fluoro-N-(trideuteriomethyl)benzamide?
The IUPAC name of 4-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]-2-fluoro-N-(trideuteriomethyl)benzamide (CID 166082491) is 4-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]-2-fluoro-N-(trideuteriomethyl)benzamide.
What is the SMILES notation for 4-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]-2-fluoro-N-(trideuteriomethyl)benzamide?
The canonical SMILES for 4-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]-2-fluoro-N-(trideuteriomethyl)benzamide is [2H]C([2H])([2H])NC(=O)c1ccc(N2CCN(Cc3cnc4cc(CC)c(=O)[nH]c4c3)CC2)cc1F.
What is the InChIKey of 4-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]-2-fluoro-N-(trideuteriomethyl)benzamide?
The InChIKey is DSFJTJDYRLFLRG-BMSJAHLVSA-N. The full InChI is InChI=1S/C23H26FN5O2/c1-3-16-11-20-21(27-22(16)30)10-15(13-26-20)14-28-6-8-29(9-7-28)17-4-5-18(19(24)12-17)23(31)25-2/h4-5,10-13H,3,6-9,14H2,1-2H3,(H,25,31)(H,27,30)/i2D3.
What are the key properties of 4-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]-2-fluoro-N-(trideuteriomethyl)benzamide?
4-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]-2-fluoro-N-(trideuteriomethyl)benzamide has a molecular weight of 426.51 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]-2-fluoro-N-(trideuteriomethyl)benzamide is sourced from PubChem (CID 166082491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).