2-[4-[(5-chloro-2-pyridinyl)methyl]piperazin-1-yl]-6-fluoro-4-(2-methylpropyl)benzonitrile

C21H24ClFN4 — CID 171780085

IUPAC2-[4-[(5-chloro-2-pyridinyl)methyl]piperazin-1-yl]-6-fluoro-4-(2-methylpropyl)benzonitrile
SMILESCC(C)Cc1cc(F)c(C#N)c(N2CCN(Cc3ccc(Cl)cn3)CC2)c1
InChIInChI=1S/C21H24ClFN4/c1-15(2)9-16-10-20(23)19(12-24)21(11-16)27-7-5-26(6-8-27)14-18-4-3-17(22)13-25-18/h3-4,10-11,13,15H,5-9,14H2,1-2H3
InChIKeyFIIWBULRILBPLJ-UHFFFAOYSA-N
MW386.90 g/mol
LogP4.27
Rot. Bonds5

About 2-[4-[(5-chloro-2-pyridinyl)methyl]piperazin-1-yl]-6-fluoro-4-(2-methylpropyl)benzonitrile

2-[4-[(5-chloro-2-pyridinyl)methyl]piperazin-1-yl]-6-fluoro-4-(2-methylpropyl)benzonitrile (PubChem CID 171780085) has the molecular formula C21H24ClFN4 and a molecular weight of 386.90 g/mol. Its IUPAC name is 2-[4-[(5-chloro-2-pyridinyl)methyl]piperazin-1-yl]-6-fluoro-4-(2-methylpropyl)benzonitrile.

Molecular Properties

Compound Name2-[4-[(5-chloro-2-pyridinyl)methyl]piperazin-1-yl]-6-fluoro-4-(2-methylpropyl)benzonitrile
PubChem CID171780085
Molecular FormulaC21H24ClFN4
Molecular Weight386.90 g/mol
Exact Mass386.17
IUPAC Name2-[4-[(5-chloro-2-pyridinyl)methyl]piperazin-1-yl]-6-fluoro-4-(2-methylpropyl)benzonitrile
SMILESCC(C)Cc1cc(F)c(C#N)c(N2CCN(Cc3ccc(Cl)cn3)CC2)c1
InChIInChI=1S/C21H24ClFN4/c1-15(2)9-16-10-20(23)19(12-24)21(11-16)27-7-5-26(6-8-27)14-18-4-3-17(22)13-25-18/h3-4,10-11,13,15H,5-9,14H2,1-2H3
InChIKeyFIIWBULRILBPLJ-UHFFFAOYSA-N
XLogP4.27
TPSA43.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.90
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-chloro-2-pyridinyl)methyl]piperazin-1-yl]-6-fluoro-4-(2-methylpropyl)benzonitrile?
The IUPAC name of 2-[4-[(5-chloro-2-pyridinyl)methyl]piperazin-1-yl]-6-fluoro-4-(2-methylpropyl)benzonitrile (CID 171780085) is 2-[4-[(5-chloro-2-pyridinyl)methyl]piperazin-1-yl]-6-fluoro-4-(2-methylpropyl)benzonitrile.
What is the SMILES notation for 2-[4-[(5-chloro-2-pyridinyl)methyl]piperazin-1-yl]-6-fluoro-4-(2-methylpropyl)benzonitrile?
The canonical SMILES for 2-[4-[(5-chloro-2-pyridinyl)methyl]piperazin-1-yl]-6-fluoro-4-(2-methylpropyl)benzonitrile is CC(C)Cc1cc(F)c(C#N)c(N2CCN(Cc3ccc(Cl)cn3)CC2)c1.
What is the InChIKey of 2-[4-[(5-chloro-2-pyridinyl)methyl]piperazin-1-yl]-6-fluoro-4-(2-methylpropyl)benzonitrile?
The InChIKey is FIIWBULRILBPLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClFN4/c1-15(2)9-16-10-20(23)19(12-24)21(11-16)27-7-5-26(6-8-27)14-18-4-3-17(22)13-25-18/h3-4,10-11,13,15H,5-9,14H2,1-2H3.
What are the key properties of 2-[4-[(5-chloro-2-pyridinyl)methyl]piperazin-1-yl]-6-fluoro-4-(2-methylpropyl)benzonitrile?
2-[4-[(5-chloro-2-pyridinyl)methyl]piperazin-1-yl]-6-fluoro-4-(2-methylpropyl)benzonitrile has a molecular weight of 386.90 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-chloro-2-pyridinyl)methyl]piperazin-1-yl]-6-fluoro-4-(2-methylpropyl)benzonitrile is sourced from PubChem (CID 171780085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).