3-[4-[6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carbonyl]piperazin-1-yl]sulfonylbenzonitrile

C29H23FN4O4S — CID 56646351

IUPAC3-[4-[6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carbonyl]piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1cccc(S(=O)(=O)N2CCN(C(=O)c3cccc(-c4ccc(Oc5ccc(F)cc5)cc4)n3)CC2)c1
InChIInChI=1S/C29H23FN4O4S/c30-23-9-13-25(14-10-23)38-24-11-7-22(8-12-24)27-5-2-6-28(32-27)29(35)33-15-17-34(18-16-33)39(36,37)26-4-1-3-21(19-26)20-31/h1-14,19H,15-18H2
InChIKeySZJCDQOKMAOZNY-UHFFFAOYSA-N
MW542.59 g/mol
LogP4.70
Rot. Bonds6

About 3-[4-[6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carbonyl]piperazin-1-yl]sulfonylbenzonitrile

3-[4-[6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carbonyl]piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 56646351) has the molecular formula C29H23FN4O4S and a molecular weight of 542.59 g/mol. Its IUPAC name is 3-[4-[6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carbonyl]piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name3-[4-[6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carbonyl]piperazin-1-yl]sulfonylbenzonitrile
PubChem CID56646351
Molecular FormulaC29H23FN4O4S
Molecular Weight542.59 g/mol
Exact Mass542.14
IUPAC Name3-[4-[6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carbonyl]piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1cccc(S(=O)(=O)N2CCN(C(=O)c3cccc(-c4ccc(Oc5ccc(F)cc5)cc4)n3)CC2)c1
InChIInChI=1S/C29H23FN4O4S/c30-23-9-13-25(14-10-23)38-24-11-7-22(8-12-24)27-5-2-6-28(32-27)29(35)33-15-17-34(18-16-33)39(36,37)26-4-1-3-21(19-26)20-31/h1-14,19H,15-18H2
InChIKeySZJCDQOKMAOZNY-UHFFFAOYSA-N
XLogP4.70
TPSA103.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.59
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[4-[6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carbonyl]piperazin-1-yl]sulfonylbenzonitrile with MolForge

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

Launch Full Analysis

Related Compounds

6-[4-(4-Fluorophenoxy)phenyl]-N-[2-(1-piperidinyl)ethyl]-2-pyridinecarboxamide
CID 11247128
6-[4-methoxy-3-[[3-[2-[(3-methylbenzoyl)amino]ethylamino]phenyl]sulfamoyl]phenyl]-N,N-dimethylpyridine-2-carboxamide
CID 166632869
[6-[4-(4-Fluorophenoxy)phenyl]pyridin-2-yl]-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methanone
CID 56645959
(6-(4-(4-Fluorophenoxy)phenyl)pyridin-2-yl)(4-((3-(methylsulfonyl)phenyl)sulfonyl)piperazin-1-yl)methanone
CID 56645960
4-[4-[6-[4-(4-Fluorophenoxy)phenyl]pyridine-2-carbonyl]piperazin-1-yl]sulfonylbenzonitrile
CID 56646148
1-[[4-[6-[4-(4-Fluorophenoxy)phenyl]pyridine-2-carbonyl]piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 56646150
[4-[(3,5-Dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]methanone
CID 56646152
[6-[4-(4-Fluorophenoxy)phenyl]-2-pyridinyl]-(4-pyridin-3-ylsulfonylpiperazin-1-yl)methanone
CID 56646349
[6-[4-(4-Fluorophenoxy)phenyl]pyridin-2-yl]-[4-[3-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methanone
CID 56646350
[6-[4-(4-Fluorophenoxy)phenyl]-2-pyridinyl]-[4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]piperazin-1-yl]methanone
CID 56646559
6-[4-(4-fluorophenoxy)phenyl]-N-[2-(methanesulfonamido)ethyl]pyridine-2-carboxamide
CID 56646560
6-[4-(4-fluorophenoxy)phenyl]-N-[2-(pyridin-3-ylsulfonylamino)ethyl]pyridine-2-carboxamide
CID 56646561

Frequently Asked Questions

What is the IUPAC name of 3-[4-[6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carbonyl]piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 3-[4-[6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carbonyl]piperazin-1-yl]sulfonylbenzonitrile (CID 56646351) is 3-[4-[6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carbonyl]piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 3-[4-[6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carbonyl]piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 3-[4-[6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carbonyl]piperazin-1-yl]sulfonylbenzonitrile is N#Cc1cccc(S(=O)(=O)N2CCN(C(=O)c3cccc(-c4ccc(Oc5ccc(F)cc5)cc4)n3)CC2)c1.
What is the InChIKey of 3-[4-[6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carbonyl]piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is SZJCDQOKMAOZNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23FN4O4S/c30-23-9-13-25(14-10-23)38-24-11-7-22(8-12-24)27-5-2-6-28(32-27)29(35)33-15-17-34(18-16-33)39(36,37)26-4-1-3-21(19-26)20-31/h1-14,19H,15-18H2.
What are the key properties of 3-[4-[6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carbonyl]piperazin-1-yl]sulfonylbenzonitrile?
3-[4-[6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carbonyl]piperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 542.59 g/mol, XLogP of 4.70, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carbonyl]piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 56646351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).