2-(2,6-difluorophenyl)-2-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-ylidene]acetonitrile

C18H18F2N4O2S — CID 86580541

IUPAC2-(2,6-difluorophenyl)-2-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-ylidene]acetonitrile
SMILESCc1n[nH]c(C)c1S(=O)(=O)N1CCC(=C(C#N)c2c(F)cccc2F)CC1
InChIInChI=1S/C18H18F2N4O2S/c1-11-18(12(2)23-22-11)27(25,26)24-8-6-13(7-9-24)14(10-21)17-15(19)4-3-5-16(17)20/h3-5H,6-9H2,1-2H3,(H,22,23)
InChIKeySIKDDFXGAULCSX-UHFFFAOYSA-N
MW392.43 g/mol
LogP3.07
Rot. Bonds3

About 2-(2,6-difluorophenyl)-2-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-ylidene]acetonitrile

2-(2,6-difluorophenyl)-2-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-ylidene]acetonitrile (PubChem CID 86580541) has the molecular formula C18H18F2N4O2S and a molecular weight of 392.43 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-2-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-ylidene]acetonitrile.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-2-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-ylidene]acetonitrile
PubChem CID86580541
Molecular FormulaC18H18F2N4O2S
Molecular Weight392.43 g/mol
Exact Mass392.11
IUPAC Name2-(2,6-difluorophenyl)-2-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-ylidene]acetonitrile
SMILESCc1n[nH]c(C)c1S(=O)(=O)N1CCC(=C(C#N)c2c(F)cccc2F)CC1
InChIInChI=1S/C18H18F2N4O2S/c1-11-18(12(2)23-22-11)27(25,26)24-8-6-13(7-9-24)14(10-21)17-15(19)4-3-5-16(17)20/h3-5H,6-9H2,1-2H3,(H,22,23)
InChIKeySIKDDFXGAULCSX-UHFFFAOYSA-N
XLogP3.07
TPSA89.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze 2-(2,6-difluorophenyl)-2-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-ylidene]acetonitrile 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 2-(2,6-difluorophenyl)-2-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-ylidene]acetonitrile?
The IUPAC name of 2-(2,6-difluorophenyl)-2-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-ylidene]acetonitrile (CID 86580541) is 2-(2,6-difluorophenyl)-2-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-ylidene]acetonitrile.
What is the SMILES notation for 2-(2,6-difluorophenyl)-2-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-ylidene]acetonitrile?
The canonical SMILES for 2-(2,6-difluorophenyl)-2-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-ylidene]acetonitrile is Cc1n[nH]c(C)c1S(=O)(=O)N1CCC(=C(C#N)c2c(F)cccc2F)CC1.
What is the InChIKey of 2-(2,6-difluorophenyl)-2-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-ylidene]acetonitrile?
The InChIKey is SIKDDFXGAULCSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N4O2S/c1-11-18(12(2)23-22-11)27(25,26)24-8-6-13(7-9-24)14(10-21)17-15(19)4-3-5-16(17)20/h3-5H,6-9H2,1-2H3,(H,22,23).
What are the key properties of 2-(2,6-difluorophenyl)-2-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-ylidene]acetonitrile?
2-(2,6-difluorophenyl)-2-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-ylidene]acetonitrile has a molecular weight of 392.43 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluorophenyl)-2-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-ylidene]acetonitrile is sourced from PubChem (CID 86580541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).