6-[4-[2-[5-(5-chloro-2-fluorophenyl)-1,2-oxazol-3-yl]ethyl]piperazin-1-yl]pyridine-3-carbonitrile

C21H19ClFN5O — CID 91348675

IUPAC6-[4-[2-[5-(5-chloro-2-fluorophenyl)-1,2-oxazol-3-yl]ethyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(N2CCN(CCc3cc(-c4cc(Cl)ccc4F)on3)CC2)nc1
InChIInChI=1S/C21H19ClFN5O/c22-16-2-3-19(23)18(11-16)20-12-17(26-29-20)5-6-27-7-9-28(10-8-27)21-4-1-15(13-24)14-25-21/h1-4,11-12,14H,5-10H2
InChIKeyULGJUAYJLYXQCU-UHFFFAOYSA-N
MW411.87 g/mol
LogP3.77
Rot. Bonds5

About 6-[4-[2-[5-(5-chloro-2-fluorophenyl)-1,2-oxazol-3-yl]ethyl]piperazin-1-yl]pyridine-3-carbonitrile

6-[4-[2-[5-(5-chloro-2-fluorophenyl)-1,2-oxazol-3-yl]ethyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 91348675) has the molecular formula C21H19ClFN5O and a molecular weight of 411.87 g/mol. Its IUPAC name is 6-[4-[2-[5-(5-chloro-2-fluorophenyl)-1,2-oxazol-3-yl]ethyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-[2-[5-(5-chloro-2-fluorophenyl)-1,2-oxazol-3-yl]ethyl]piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID91348675
Molecular FormulaC21H19ClFN5O
Molecular Weight411.87 g/mol
Exact Mass411.13
IUPAC Name6-[4-[2-[5-(5-chloro-2-fluorophenyl)-1,2-oxazol-3-yl]ethyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(N2CCN(CCc3cc(-c4cc(Cl)ccc4F)on3)CC2)nc1
InChIInChI=1S/C21H19ClFN5O/c22-16-2-3-19(23)18(11-16)20-12-17(26-29-20)5-6-27-7-9-28(10-8-27)21-4-1-15(13-24)14-25-21/h1-4,11-12,14H,5-10H2
InChIKeyULGJUAYJLYXQCU-UHFFFAOYSA-N
XLogP3.77
TPSA69.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.87
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-[5-(5-chloro-2-fluorophenyl)-1,2-oxazol-3-yl]ethyl]piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[4-[2-[5-(5-chloro-2-fluorophenyl)-1,2-oxazol-3-yl]ethyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 91348675) is 6-[4-[2-[5-(5-chloro-2-fluorophenyl)-1,2-oxazol-3-yl]ethyl]piperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[4-[2-[5-(5-chloro-2-fluorophenyl)-1,2-oxazol-3-yl]ethyl]piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[4-[2-[5-(5-chloro-2-fluorophenyl)-1,2-oxazol-3-yl]ethyl]piperazin-1-yl]pyridine-3-carbonitrile is N#Cc1ccc(N2CCN(CCc3cc(-c4cc(Cl)ccc4F)on3)CC2)nc1.
What is the InChIKey of 6-[4-[2-[5-(5-chloro-2-fluorophenyl)-1,2-oxazol-3-yl]ethyl]piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is ULGJUAYJLYXQCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN5O/c22-16-2-3-19(23)18(11-16)20-12-17(26-29-20)5-6-27-7-9-28(10-8-27)21-4-1-15(13-24)14-25-21/h1-4,11-12,14H,5-10H2.
What are the key properties of 6-[4-[2-[5-(5-chloro-2-fluorophenyl)-1,2-oxazol-3-yl]ethyl]piperazin-1-yl]pyridine-3-carbonitrile?
6-[4-[2-[5-(5-chloro-2-fluorophenyl)-1,2-oxazol-3-yl]ethyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 411.87 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-[5-(5-chloro-2-fluorophenyl)-1,2-oxazol-3-yl]ethyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 91348675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).