4-fluoro-1-[[2-(2-fluorophenyl)-3-oxopyrazolo[4,3-c]quinolizin-5-yl]methyl]piperidine-4-carbonitrile

C23H19F2N5O — CID 54589212

IUPAC4-fluoro-1-[[2-(2-fluorophenyl)-3-oxopyrazolo[4,3-c]quinolizin-5-yl]methyl]piperidine-4-carbonitrile
SMILESN#CC1(F)CCN(Cc2cc3c(=O)n(-c4ccccc4F)nc-3n3ccccc23)CC1
InChIInChI=1S/C23H19F2N5O/c24-18-5-1-2-7-20(18)30-22(31)17-13-16(14-28-11-8-23(25,15-26)9-12-28)19-6-3-4-10-29(19)21(17)27-30/h1-7,10,13H,8-9,11-12,14H2
InChIKeyLLMOHVAPGPFKKO-UHFFFAOYSA-N
MW419.44 g/mol
LogP3.56
Rot. Bonds3

About 4-fluoro-1-[[2-(2-fluorophenyl)-3-oxopyrazolo[4,3-c]quinolizin-5-yl]methyl]piperidine-4-carbonitrile

4-fluoro-1-[[2-(2-fluorophenyl)-3-oxopyrazolo[4,3-c]quinolizin-5-yl]methyl]piperidine-4-carbonitrile (PubChem CID 54589212) has the molecular formula C23H19F2N5O and a molecular weight of 419.44 g/mol. Its IUPAC name is 4-fluoro-1-[[2-(2-fluorophenyl)-3-oxopyrazolo[4,3-c]quinolizin-5-yl]methyl]piperidine-4-carbonitrile.

Molecular Properties

Compound Name4-fluoro-1-[[2-(2-fluorophenyl)-3-oxopyrazolo[4,3-c]quinolizin-5-yl]methyl]piperidine-4-carbonitrile
PubChem CID54589212
Molecular FormulaC23H19F2N5O
Molecular Weight419.44 g/mol
Exact Mass419.16
IUPAC Name4-fluoro-1-[[2-(2-fluorophenyl)-3-oxopyrazolo[4,3-c]quinolizin-5-yl]methyl]piperidine-4-carbonitrile
SMILESN#CC1(F)CCN(Cc2cc3c(=O)n(-c4ccccc4F)nc-3n3ccccc23)CC1
InChIInChI=1S/C23H19F2N5O/c24-18-5-1-2-7-20(18)30-22(31)17-13-16(14-28-11-8-23(25,15-26)9-12-28)19-6-3-4-10-29(19)21(17)27-30/h1-7,10,13H,8-9,11-12,14H2
InChIKeyLLMOHVAPGPFKKO-UHFFFAOYSA-N
XLogP3.56
TPSA66.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-[[2-(2-fluorophenyl)-3-oxopyrazolo[4,3-c]quinolizin-5-yl]methyl]piperidine-4-carbonitrile?
The IUPAC name of 4-fluoro-1-[[2-(2-fluorophenyl)-3-oxopyrazolo[4,3-c]quinolizin-5-yl]methyl]piperidine-4-carbonitrile (CID 54589212) is 4-fluoro-1-[[2-(2-fluorophenyl)-3-oxopyrazolo[4,3-c]quinolizin-5-yl]methyl]piperidine-4-carbonitrile.
What is the SMILES notation for 4-fluoro-1-[[2-(2-fluorophenyl)-3-oxopyrazolo[4,3-c]quinolizin-5-yl]methyl]piperidine-4-carbonitrile?
The canonical SMILES for 4-fluoro-1-[[2-(2-fluorophenyl)-3-oxopyrazolo[4,3-c]quinolizin-5-yl]methyl]piperidine-4-carbonitrile is N#CC1(F)CCN(Cc2cc3c(=O)n(-c4ccccc4F)nc-3n3ccccc23)CC1.
What is the InChIKey of 4-fluoro-1-[[2-(2-fluorophenyl)-3-oxopyrazolo[4,3-c]quinolizin-5-yl]methyl]piperidine-4-carbonitrile?
The InChIKey is LLMOHVAPGPFKKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2N5O/c24-18-5-1-2-7-20(18)30-22(31)17-13-16(14-28-11-8-23(25,15-26)9-12-28)19-6-3-4-10-29(19)21(17)27-30/h1-7,10,13H,8-9,11-12,14H2.
What are the key properties of 4-fluoro-1-[[2-(2-fluorophenyl)-3-oxopyrazolo[4,3-c]quinolizin-5-yl]methyl]piperidine-4-carbonitrile?
4-fluoro-1-[[2-(2-fluorophenyl)-3-oxopyrazolo[4,3-c]quinolizin-5-yl]methyl]piperidine-4-carbonitrile has a molecular weight of 419.44 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-[[2-(2-fluorophenyl)-3-oxopyrazolo[4,3-c]quinolizin-5-yl]methyl]piperidine-4-carbonitrile is sourced from PubChem (CID 54589212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).