3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-2-(2-fluoroethylamino)quinoxaline-6-carbonitrile

C22H21Cl2FN6 — CID 90038226

IUPAC3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-2-(2-fluoroethylamino)quinoxaline-6-carbonitrile
SMILESN#Cc1ccc2nc(NCCF)c(N3CCN(Cc4cc(Cl)ccc4Cl)CC3)nc2c1
InChIInChI=1S/C22H21Cl2FN6/c23-17-2-3-18(24)16(12-17)14-30-7-9-31(10-8-30)22-21(27-6-5-25)28-19-4-1-15(13-26)11-20(19)29-22/h1-4,11-12H,5-10,14H2,(H,27,28)
InChIKeyIBUSRVJRUBSPGR-UHFFFAOYSA-N
MW459.36 g/mol
LogP4.51
Rot. Bonds6

About 3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-2-(2-fluoroethylamino)quinoxaline-6-carbonitrile

3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-2-(2-fluoroethylamino)quinoxaline-6-carbonitrile (PubChem CID 90038226) has the molecular formula C22H21Cl2FN6 and a molecular weight of 459.36 g/mol. Its IUPAC name is 3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-2-(2-fluoroethylamino)quinoxaline-6-carbonitrile.

Molecular Properties

Compound Name3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-2-(2-fluoroethylamino)quinoxaline-6-carbonitrile
PubChem CID90038226
Molecular FormulaC22H21Cl2FN6
Molecular Weight459.36 g/mol
Exact Mass458.12
IUPAC Name3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-2-(2-fluoroethylamino)quinoxaline-6-carbonitrile
SMILESN#Cc1ccc2nc(NCCF)c(N3CCN(Cc4cc(Cl)ccc4Cl)CC3)nc2c1
InChIInChI=1S/C22H21Cl2FN6/c23-17-2-3-18(24)16(12-17)14-30-7-9-31(10-8-30)22-21(27-6-5-25)28-19-4-1-15(13-26)11-20(19)29-22/h1-4,11-12H,5-10,14H2,(H,27,28)
InChIKeyIBUSRVJRUBSPGR-UHFFFAOYSA-N
XLogP4.51
TPSA68.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.36
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-2-(2-fluoroethylamino)quinoxaline-6-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-2-(2-fluoroethylamino)quinoxaline-6-carbonitrile?
The IUPAC name of 3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-2-(2-fluoroethylamino)quinoxaline-6-carbonitrile (CID 90038226) is 3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-2-(2-fluoroethylamino)quinoxaline-6-carbonitrile.
What is the SMILES notation for 3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-2-(2-fluoroethylamino)quinoxaline-6-carbonitrile?
The canonical SMILES for 3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-2-(2-fluoroethylamino)quinoxaline-6-carbonitrile is N#Cc1ccc2nc(NCCF)c(N3CCN(Cc4cc(Cl)ccc4Cl)CC3)nc2c1.
What is the InChIKey of 3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-2-(2-fluoroethylamino)quinoxaline-6-carbonitrile?
The InChIKey is IBUSRVJRUBSPGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2FN6/c23-17-2-3-18(24)16(12-17)14-30-7-9-31(10-8-30)22-21(27-6-5-25)28-19-4-1-15(13-26)11-20(19)29-22/h1-4,11-12H,5-10,14H2,(H,27,28).
What are the key properties of 3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-2-(2-fluoroethylamino)quinoxaline-6-carbonitrile?
3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-2-(2-fluoroethylamino)quinoxaline-6-carbonitrile has a molecular weight of 459.36 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-2-(2-fluoroethylamino)quinoxaline-6-carbonitrile is sourced from PubChem (CID 90038226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).