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

C26H31FN6O2 — CID 178131728

IUPAC4-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]-2-fluoro-N-pyrrolidin-1-ylbenzamide
SMILESCCc1cc2ncc(CN3CCN(c4ccc(C(=O)NN5CCCC5)c(F)c4)CC3)cc2[nH]c1=O
InChIInChI=1S/C26H31FN6O2/c1-2-19-14-23-24(29-25(19)34)13-18(16-28-23)17-31-9-11-32(12-10-31)20-5-6-21(22(27)15-20)26(35)30-33-7-3-4-8-33/h5-6,13-16H,2-4,7-12,17H2,1H3,(H,29,34)(H,30,35)
InChIKeyXESNRJAYTOASFJ-UHFFFAOYSA-N
MW478.57 g/mol
LogP2.69
Rot. Bonds6

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

4-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]-2-fluoro-N-pyrrolidin-1-ylbenzamide (PubChem CID 178131728) has the molecular formula C26H31FN6O2 and a molecular weight of 478.57 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-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound Name4-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]-2-fluoro-N-pyrrolidin-1-ylbenzamide
PubChem CID178131728
Molecular FormulaC26H31FN6O2
Molecular Weight478.57 g/mol
Exact Mass478.25
IUPAC Name4-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]-2-fluoro-N-pyrrolidin-1-ylbenzamide
SMILESCCc1cc2ncc(CN3CCN(c4ccc(C(=O)NN5CCCC5)c(F)c4)CC3)cc2[nH]c1=O
InChIInChI=1S/C26H31FN6O2/c1-2-19-14-23-24(29-25(19)34)13-18(16-28-23)17-31-9-11-32(12-10-31)20-5-6-21(22(27)15-20)26(35)30-33-7-3-4-8-33/h5-6,13-16H,2-4,7-12,17H2,1H3,(H,29,34)(H,30,35)
InChIKeyXESNRJAYTOASFJ-UHFFFAOYSA-N
XLogP2.69
TPSA84.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-pyrrolidin-1-ylbenzamide?
The IUPAC name of 4-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]-2-fluoro-N-pyrrolidin-1-ylbenzamide (CID 178131728) is 4-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]-2-fluoro-N-pyrrolidin-1-ylbenzamide.
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-pyrrolidin-1-ylbenzamide?
The canonical SMILES for 4-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]-2-fluoro-N-pyrrolidin-1-ylbenzamide is CCc1cc2ncc(CN3CCN(c4ccc(C(=O)NN5CCCC5)c(F)c4)CC3)cc2[nH]c1=O.
What is the InChIKey of 4-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]-2-fluoro-N-pyrrolidin-1-ylbenzamide?
The InChIKey is XESNRJAYTOASFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN6O2/c1-2-19-14-23-24(29-25(19)34)13-18(16-28-23)17-31-9-11-32(12-10-31)20-5-6-21(22(27)15-20)26(35)30-33-7-3-4-8-33/h5-6,13-16H,2-4,7-12,17H2,1H3,(H,29,34)(H,30,35).
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-pyrrolidin-1-ylbenzamide?
4-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]-2-fluoro-N-pyrrolidin-1-ylbenzamide has a molecular weight of 478.57 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 6 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-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 178131728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).