2-[[[1-(3-fluorophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]pyridine-4-carbonitrile

C18H17FN4O3S — CID 90830217

IUPAC2-[[[1-(3-fluorophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]pyridine-4-carbonitrile
SMILESN#Cc1ccnc(CONC2=CCN(S(=O)(=O)c3cccc(F)c3)CC2)c1
InChIInChI=1S/C18H17FN4O3S/c19-15-2-1-3-18(11-15)27(24,25)23-8-5-16(6-9-23)22-26-13-17-10-14(12-20)4-7-21-17/h1-5,7,10-11,22H,6,8-9,13H2
InChIKeyOCYLTNCIEVPUMV-UHFFFAOYSA-N
MW388.42 g/mol
LogP2.09
Rot. Bonds6

About 2-[[[1-(3-fluorophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]pyridine-4-carbonitrile

2-[[[1-(3-fluorophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]pyridine-4-carbonitrile (PubChem CID 90830217) has the molecular formula C18H17FN4O3S and a molecular weight of 388.42 g/mol. Its IUPAC name is 2-[[[1-(3-fluorophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[[[1-(3-fluorophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]pyridine-4-carbonitrile
PubChem CID90830217
Molecular FormulaC18H17FN4O3S
Molecular Weight388.42 g/mol
Exact Mass388.10
IUPAC Name2-[[[1-(3-fluorophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]pyridine-4-carbonitrile
SMILESN#Cc1ccnc(CONC2=CCN(S(=O)(=O)c3cccc(F)c3)CC2)c1
InChIInChI=1S/C18H17FN4O3S/c19-15-2-1-3-18(11-15)27(24,25)23-8-5-16(6-9-23)22-26-13-17-10-14(12-20)4-7-21-17/h1-5,7,10-11,22H,6,8-9,13H2
InChIKeyOCYLTNCIEVPUMV-UHFFFAOYSA-N
XLogP2.09
TPSA95.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[[[1-(3-fluorophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]pyridine-4-carbonitrile 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-[[[1-(3-fluorophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]pyridine-4-carbonitrile?
The IUPAC name of 2-[[[1-(3-fluorophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]pyridine-4-carbonitrile (CID 90830217) is 2-[[[1-(3-fluorophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]pyridine-4-carbonitrile.
What is the SMILES notation for 2-[[[1-(3-fluorophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]pyridine-4-carbonitrile?
The canonical SMILES for 2-[[[1-(3-fluorophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]pyridine-4-carbonitrile is N#Cc1ccnc(CONC2=CCN(S(=O)(=O)c3cccc(F)c3)CC2)c1.
What is the InChIKey of 2-[[[1-(3-fluorophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]pyridine-4-carbonitrile?
The InChIKey is OCYLTNCIEVPUMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O3S/c19-15-2-1-3-18(11-15)27(24,25)23-8-5-16(6-9-23)22-26-13-17-10-14(12-20)4-7-21-17/h1-5,7,10-11,22H,6,8-9,13H2.
What are the key properties of 2-[[[1-(3-fluorophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]pyridine-4-carbonitrile?
2-[[[1-(3-fluorophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]pyridine-4-carbonitrile has a molecular weight of 388.42 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[1-(3-fluorophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]pyridine-4-carbonitrile is sourced from PubChem (CID 90830217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).