1-[N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-fluoroanilino]sulfanyl-1,4-azaborinane-4-carbonitrile

C22H20BF4N5S — CID 145239759

IUPAC1-[N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-fluoroanilino]sulfanyl-1,4-azaborinane-4-carbonitrile
SMILESN#CB1CCN(SN(Cc2ccc(C3=NN=C(C(F)F)C3)cc2F)c2cccc(F)c2)CC1
InChIInChI=1S/C22H20BF4N5S/c24-17-2-1-3-18(11-17)32(33-31-8-6-23(14-28)7-9-31)13-16-5-4-15(10-19(16)25)20-12-21(22(26)27)30-29-20/h1-5,10-11,22H,6-9,12-13H2
InChIKeyQNUSUAFOYBCLOK-UHFFFAOYSA-N
MW473.31 g/mol
LogP5.22
Rot. Bonds7

About 1-[N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-fluoroanilino]sulfanyl-1,4-azaborinane-4-carbonitrile

1-[N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-fluoroanilino]sulfanyl-1,4-azaborinane-4-carbonitrile (PubChem CID 145239759) has the molecular formula C22H20BF4N5S and a molecular weight of 473.31 g/mol. Its IUPAC name is 1-[N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-fluoroanilino]sulfanyl-1,4-azaborinane-4-carbonitrile.

Molecular Properties

Compound Name1-[N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-fluoroanilino]sulfanyl-1,4-azaborinane-4-carbonitrile
PubChem CID145239759
Molecular FormulaC22H20BF4N5S
Molecular Weight473.31 g/mol
Exact Mass473.15
IUPAC Name1-[N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-fluoroanilino]sulfanyl-1,4-azaborinane-4-carbonitrile
SMILESN#CB1CCN(SN(Cc2ccc(C3=NN=C(C(F)F)C3)cc2F)c2cccc(F)c2)CC1
InChIInChI=1S/C22H20BF4N5S/c24-17-2-1-3-18(11-17)32(33-31-8-6-23(14-28)7-9-31)13-16-5-4-15(10-19(16)25)20-12-21(22(26)27)30-29-20/h1-5,10-11,22H,6-9,12-13H2
InChIKeyQNUSUAFOYBCLOK-UHFFFAOYSA-N
XLogP5.22
TPSA54.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.31
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-[5-(difluoromethyl)-4,5-dihydro-1H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-fluoro-N-piperazin-1-ylsulfanylaniline;ethane
CID 145239900
4-acetyl-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-N-(3-fluorophenyl)piperazine-1-sulfinamide
CID 145239665
N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-fluoro-N-[1-(1-methylazetidin-3-yl)ethenyl]aniline
CID 134568615
N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-fluoro-N-[1-(1-prop-1-en-2-ylazetidin-3-yl)ethenyl]aniline
CID 145239479
N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-N-[1-(1-ethenylazetidin-3-yl)ethenyl]-3-fluoroaniline
CID 145239501
N-[1-(azetidin-3-yl)ethenyl]-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-fluoroaniline;ethane
CID 145239466
N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-N-ethylsulfanyl-3-[(4-prop-1-en-2-ylpiperazin-1-yl)methyl]aniline;ethane
CID 145238794
N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-N-[methylidene-(4-methylsulfanylpiperazin-1-yl)-λ4-sulfanyl]aniline
CID 145239862
N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-5-fluoro-N-[methyl(methylidene)-λ4-sulfanyl]pyridin-3-amine
CID 145238634
N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-(furan-2-yl)-N-(1-thiomorpholin-4-ylethenyl)aniline
CID 171514049
N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-N-phenylthiane-4-carboxamide
CID 171514138
N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-N-[methylidene-(4-methylpiperazin-1-yl)-λ4-sulfanyl]pyridin-3-amine
CID 145239829

Frequently Asked Questions

What is the IUPAC name of 1-[N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-fluoroanilino]sulfanyl-1,4-azaborinane-4-carbonitrile?
The IUPAC name of 1-[N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-fluoroanilino]sulfanyl-1,4-azaborinane-4-carbonitrile (CID 145239759) is 1-[N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-fluoroanilino]sulfanyl-1,4-azaborinane-4-carbonitrile.
What is the SMILES notation for 1-[N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-fluoroanilino]sulfanyl-1,4-azaborinane-4-carbonitrile?
The canonical SMILES for 1-[N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-fluoroanilino]sulfanyl-1,4-azaborinane-4-carbonitrile is N#CB1CCN(SN(Cc2ccc(C3=NN=C(C(F)F)C3)cc2F)c2cccc(F)c2)CC1.
What is the InChIKey of 1-[N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-fluoroanilino]sulfanyl-1,4-azaborinane-4-carbonitrile?
The InChIKey is QNUSUAFOYBCLOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BF4N5S/c24-17-2-1-3-18(11-17)32(33-31-8-6-23(14-28)7-9-31)13-16-5-4-15(10-19(16)25)20-12-21(22(26)27)30-29-20/h1-5,10-11,22H,6-9,12-13H2.
What are the key properties of 1-[N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-fluoroanilino]sulfanyl-1,4-azaborinane-4-carbonitrile?
1-[N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-fluoroanilino]sulfanyl-1,4-azaborinane-4-carbonitrile has a molecular weight of 473.31 g/mol, XLogP of 5.22, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-fluoroanilino]sulfanyl-1,4-azaborinane-4-carbonitrile is sourced from PubChem (CID 145239759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).