4-[[4-[2-[6-[1,1-difluoro-2-(4-fluoro-2-methylphenyl)-3-hydrazinylpropyl]-3-pyridinyl]ethynyl]phenoxy]methyl]benzonitrile

C31H25F3N4O — CID 155000433

IUPAC4-[[4-[2-[6-[1,1-difluoro-2-(4-fluoro-2-methylphenyl)-3-hydrazinylpropyl]-3-pyridinyl]ethynyl]phenoxy]methyl]benzonitrile
SMILESCc1cc(F)ccc1C(CNN)C(F)(F)c1ccc(C#Cc2ccc(OCc3ccc(C#N)cc3)cc2)cn1
InChIInChI=1S/C31H25F3N4O/c1-21-16-26(32)11-14-28(21)29(19-38-36)31(33,34)30-15-10-24(18-37-30)5-2-22-8-12-27(13-9-22)39-20-25-6-3-23(17-35)4-7-25/h3-4,6-16,18,29,38H,19-20,36H2,1H3
InChIKeyXNMAQPOFUIIHOD-UHFFFAOYSA-N
MW526.56 g/mol
LogP5.72
Rot. Bonds8

About 4-[[4-[2-[6-[1,1-difluoro-2-(4-fluoro-2-methylphenyl)-3-hydrazinylpropyl]-3-pyridinyl]ethynyl]phenoxy]methyl]benzonitrile

4-[[4-[2-[6-[1,1-difluoro-2-(4-fluoro-2-methylphenyl)-3-hydrazinylpropyl]-3-pyridinyl]ethynyl]phenoxy]methyl]benzonitrile (PubChem CID 155000433) has the molecular formula C31H25F3N4O and a molecular weight of 526.56 g/mol. Its IUPAC name is 4-[[4-[2-[6-[1,1-difluoro-2-(4-fluoro-2-methylphenyl)-3-hydrazinylpropyl]-3-pyridinyl]ethynyl]phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[2-[6-[1,1-difluoro-2-(4-fluoro-2-methylphenyl)-3-hydrazinylpropyl]-3-pyridinyl]ethynyl]phenoxy]methyl]benzonitrile
PubChem CID155000433
Molecular FormulaC31H25F3N4O
Molecular Weight526.56 g/mol
Exact Mass526.20
IUPAC Name4-[[4-[2-[6-[1,1-difluoro-2-(4-fluoro-2-methylphenyl)-3-hydrazinylpropyl]-3-pyridinyl]ethynyl]phenoxy]methyl]benzonitrile
SMILESCc1cc(F)ccc1C(CNN)C(F)(F)c1ccc(C#Cc2ccc(OCc3ccc(C#N)cc3)cc2)cn1
InChIInChI=1S/C31H25F3N4O/c1-21-16-26(32)11-14-28(21)29(19-38-36)31(33,34)30-15-10-24(18-37-30)5-2-22-8-12-27(13-9-22)39-20-25-6-3-23(17-35)4-7-25/h3-4,6-16,18,29,38H,19-20,36H2,1H3
InChIKeyXNMAQPOFUIIHOD-UHFFFAOYSA-N
XLogP5.72
TPSA83.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.56
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-[2-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]methyl]benzonitrile
CID 138690777
N,N'-diamino-N-[3-[5-[2-[4-[(5-cyano-2-pyridinyl)methoxy]phenyl]ethynyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-3,3-difluoropropyl]methanimidamide
CID 134288883
4-[(3-methyl-4-propan-2-ylphenoxy)methyl]benzonitrile
CID 22688342
N,N'-diamino-N-[3-[5-[(3-cyano-4-fluorophenyl)methoxy]-2-pyridinyl]-2-(2,4-difluorophenyl)-3,3-difluoropropyl]methanimidamide
CID 135293348
[1-[5-[2-[4-[(4-cyanophenyl)methoxy]phenyl]ethynyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-yl] dihydrogen phosphate
CID 71621339
4-[[4-[2-[6-[[(2S)-2-(2,4-difluorophenyl)-3-(tetrazol-1-yl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]ethynyl]phenoxy]methyl]benzonitrile
CID 159622742
4-[4-[(4-fluorophenyl)methoxy]phenyl]benzonitrile
CID 7670853
4-[(4-cyanophenoxy)methyl]benzonitrile
CID 7894350
butyl N-aminocarbamate;N-[3-[5-(4-cyanophenoxy)-2-pyridinyl]-3,3-difluoro-2-(2-fluoro-4-methylphenyl)propyl]methanethioamide
CID 142354805
4-[4-[[4-[2-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]methyl]phenyl]butanenitrile
CID 161152008
5-[(4-methylphenoxy)methyl]-2-(trifluoromethyl)pyridine
CID 59391394
4-[[4-[2-[6-[2-(2,5-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]methyl]-2-fluorobenzonitrile
CID 71621654

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-[6-[1,1-difluoro-2-(4-fluoro-2-methylphenyl)-3-hydrazinylpropyl]-3-pyridinyl]ethynyl]phenoxy]methyl]benzonitrile?
The IUPAC name of 4-[[4-[2-[6-[1,1-difluoro-2-(4-fluoro-2-methylphenyl)-3-hydrazinylpropyl]-3-pyridinyl]ethynyl]phenoxy]methyl]benzonitrile (CID 155000433) is 4-[[4-[2-[6-[1,1-difluoro-2-(4-fluoro-2-methylphenyl)-3-hydrazinylpropyl]-3-pyridinyl]ethynyl]phenoxy]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-[2-[6-[1,1-difluoro-2-(4-fluoro-2-methylphenyl)-3-hydrazinylpropyl]-3-pyridinyl]ethynyl]phenoxy]methyl]benzonitrile?
The canonical SMILES for 4-[[4-[2-[6-[1,1-difluoro-2-(4-fluoro-2-methylphenyl)-3-hydrazinylpropyl]-3-pyridinyl]ethynyl]phenoxy]methyl]benzonitrile is Cc1cc(F)ccc1C(CNN)C(F)(F)c1ccc(C#Cc2ccc(OCc3ccc(C#N)cc3)cc2)cn1.
What is the InChIKey of 4-[[4-[2-[6-[1,1-difluoro-2-(4-fluoro-2-methylphenyl)-3-hydrazinylpropyl]-3-pyridinyl]ethynyl]phenoxy]methyl]benzonitrile?
The InChIKey is XNMAQPOFUIIHOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25F3N4O/c1-21-16-26(32)11-14-28(21)29(19-38-36)31(33,34)30-15-10-24(18-37-30)5-2-22-8-12-27(13-9-22)39-20-25-6-3-23(17-35)4-7-25/h3-4,6-16,18,29,38H,19-20,36H2,1H3.
What are the key properties of 4-[[4-[2-[6-[1,1-difluoro-2-(4-fluoro-2-methylphenyl)-3-hydrazinylpropyl]-3-pyridinyl]ethynyl]phenoxy]methyl]benzonitrile?
4-[[4-[2-[6-[1,1-difluoro-2-(4-fluoro-2-methylphenyl)-3-hydrazinylpropyl]-3-pyridinyl]ethynyl]phenoxy]methyl]benzonitrile has a molecular weight of 526.56 g/mol, XLogP of 5.72, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-[6-[1,1-difluoro-2-(4-fluoro-2-methylphenyl)-3-hydrazinylpropyl]-3-pyridinyl]ethynyl]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 155000433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).