2-fluoro-5-[[[1-[2-(4-fluoroanilino)acetyl]-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile

C21H20F2N4O2 — CID 91098445

IUPAC2-fluoro-5-[[[1-[2-(4-fluoroanilino)acetyl]-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile
SMILESN#Cc1cc(CONC2=CCN(C(=O)CNc3ccc(F)cc3)CC2)ccc1F
InChIInChI=1S/C21H20F2N4O2/c22-17-2-4-18(5-3-17)25-13-21(28)27-9-7-19(8-10-27)26-29-14-15-1-6-20(23)16(11-15)12-24/h1-7,11,25-26H,8-10,13-14H2
InChIKeyBURSEFAUQPKDSU-UHFFFAOYSA-N
MW398.41 g/mol
LogP3.09
Rot. Bonds7

About 2-fluoro-5-[[[1-[2-(4-fluoroanilino)acetyl]-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile

2-fluoro-5-[[[1-[2-(4-fluoroanilino)acetyl]-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile (PubChem CID 91098445) has the molecular formula C21H20F2N4O2 and a molecular weight of 398.41 g/mol. Its IUPAC name is 2-fluoro-5-[[[1-[2-(4-fluoroanilino)acetyl]-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-[[[1-[2-(4-fluoroanilino)acetyl]-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile
PubChem CID91098445
Molecular FormulaC21H20F2N4O2
Molecular Weight398.41 g/mol
Exact Mass398.16
IUPAC Name2-fluoro-5-[[[1-[2-(4-fluoroanilino)acetyl]-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile
SMILESN#Cc1cc(CONC2=CCN(C(=O)CNc3ccc(F)cc3)CC2)ccc1F
InChIInChI=1S/C21H20F2N4O2/c22-17-2-4-18(5-3-17)25-13-21(28)27-9-7-19(8-10-27)26-29-14-15-1-6-20(23)16(11-15)12-24/h1-7,11,25-26H,8-10,13-14H2
InChIKeyBURSEFAUQPKDSU-UHFFFAOYSA-N
XLogP3.09
TPSA77.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-Fluorophenyl)-1-[(3-methylphenyl)methoxy]-2-oxo-1,2-dihydropyridine-3-carboxamide
CID 40504989
N-(2-Fluorophenyl)-1-[(3-methylphenyl)methoxy]-2-oxo-1,2-dihydropyridine-3-carboxamide
CID 40504993
N-(2-cyano-4-fluorophenyl)-N'-methyl-N'-phenylmethoxyoxamide
CID 91650954
4-[(3-cyano-4-fluorophenyl)methoxyimino]-N-(4-fluorophenyl)piperidine-1-carboxamide
CID 57992573
2-fluoro-5-[[[1-[2-(4-fluoro-N-(4-fluorophenyl)anilino)acetyl]piperidin-4-ylidene]amino]oxymethyl]benzonitrile
CID 57992694
N-[3,5-bis(trifluoromethyl)phenyl]-2-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]acetamide
CID 57992730
2-oxo-N-phenyl-2-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]acetamide
CID 57992845
2-(4-(3-Cyano-4-fluorobenzyloxyimino)piperidin-1-yl)-N-(4-fluorophenyl)acetamide
CID 57992925
2-Fluoro-5-[[[1-[2-(4-fluoroanilino)acetyl]piperidin-4-ylidene]amino]oxymethyl]benzonitrile
CID 57992958
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]acetamide
CID 90754322
2-fluoro-5-[[[1-[2-(4-fluoro-N-(4-fluorophenyl)anilino)acetyl]-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile
CID 90780011
2-[4-[(3-cyano-4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]-N-(4-fluorophenyl)acetamide
CID 90827291

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[[[1-[2-(4-fluoroanilino)acetyl]-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile?
The IUPAC name of 2-fluoro-5-[[[1-[2-(4-fluoroanilino)acetyl]-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile (CID 91098445) is 2-fluoro-5-[[[1-[2-(4-fluoroanilino)acetyl]-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile.
What is the SMILES notation for 2-fluoro-5-[[[1-[2-(4-fluoroanilino)acetyl]-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile?
The canonical SMILES for 2-fluoro-5-[[[1-[2-(4-fluoroanilino)acetyl]-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile is N#Cc1cc(CONC2=CCN(C(=O)CNc3ccc(F)cc3)CC2)ccc1F.
What is the InChIKey of 2-fluoro-5-[[[1-[2-(4-fluoroanilino)acetyl]-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile?
The InChIKey is BURSEFAUQPKDSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N4O2/c22-17-2-4-18(5-3-17)25-13-21(28)27-9-7-19(8-10-27)26-29-14-15-1-6-20(23)16(11-15)12-24/h1-7,11,25-26H,8-10,13-14H2.
What are the key properties of 2-fluoro-5-[[[1-[2-(4-fluoroanilino)acetyl]-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile?
2-fluoro-5-[[[1-[2-(4-fluoroanilino)acetyl]-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile has a molecular weight of 398.41 g/mol, XLogP of 3.09, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[[[1-[2-(4-fluoroanilino)acetyl]-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile is sourced from PubChem (CID 91098445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).