2-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]indolizine-1-carbonitrile

C21H20ClFN4 — CID 17472695

IUPAC2-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]indolizine-1-carbonitrile
SMILESN#Cc1c(CN2CCN(Cc3c(F)cccc3Cl)CC2)cn2ccccc12
InChIInChI=1S/C21H20ClFN4/c22-19-4-3-5-20(23)18(19)15-26-10-8-25(9-11-26)13-16-14-27-7-2-1-6-21(27)17(16)12-24/h1-7,14H,8-11,13,15H2
InChIKeyABSLKLUSDBIXBL-UHFFFAOYSA-N
MW382.87 g/mol
LogP3.92
Rot. Bonds4

About 2-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]indolizine-1-carbonitrile

2-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]indolizine-1-carbonitrile (PubChem CID 17472695) has the molecular formula C21H20ClFN4 and a molecular weight of 382.87 g/mol. Its IUPAC name is 2-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]indolizine-1-carbonitrile.

Molecular Properties

Compound Name2-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]indolizine-1-carbonitrile
PubChem CID17472695
Molecular FormulaC21H20ClFN4
Molecular Weight382.87 g/mol
Exact Mass382.14
IUPAC Name2-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]indolizine-1-carbonitrile
SMILESN#Cc1c(CN2CCN(Cc3c(F)cccc3Cl)CC2)cn2ccccc12
InChIInChI=1S/C21H20ClFN4/c22-19-4-3-5-20(23)18(19)15-26-10-8-25(9-11-26)13-16-14-27-7-2-1-6-21(27)17(16)12-24/h1-7,14H,8-11,13,15H2
InChIKeyABSLKLUSDBIXBL-UHFFFAOYSA-N
XLogP3.92
TPSA34.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.87
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]indolizine-1-carbonitrile?
The IUPAC name of 2-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]indolizine-1-carbonitrile (CID 17472695) is 2-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]indolizine-1-carbonitrile.
What is the SMILES notation for 2-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]indolizine-1-carbonitrile?
The canonical SMILES for 2-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]indolizine-1-carbonitrile is N#Cc1c(CN2CCN(Cc3c(F)cccc3Cl)CC2)cn2ccccc12.
What is the InChIKey of 2-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]indolizine-1-carbonitrile?
The InChIKey is ABSLKLUSDBIXBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN4/c22-19-4-3-5-20(23)18(19)15-26-10-8-25(9-11-26)13-16-14-27-7-2-1-6-21(27)17(16)12-24/h1-7,14H,8-11,13,15H2.
What are the key properties of 2-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]indolizine-1-carbonitrile?
2-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]indolizine-1-carbonitrile has a molecular weight of 382.87 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]indolizine-1-carbonitrile is sourced from PubChem (CID 17472695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).