N-[[4-[5-(difluoromethyl)-4,5-dihydro-1H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-fluoro-N-piperazin-1-ylsulfanylaniline;ethane

C23H29F4N5S — CID 145239900

IUPACN-[[4-[5-(difluoromethyl)-4,5-dihydro-1H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-fluoro-N-piperazin-1-ylsulfanylaniline;ethane
SMILESCC.Fc1cccc(N(Cc2ccc(C3=NNC(C(F)F)C3)cc2F)SN2CCNCC2)c1
InChIInChI=1S/C21H23F4N5S.C2H6/c22-16-2-1-3-17(11-16)30(31-29-8-6-26-7-9-29)13-15-5-4-14(10-18(15)23)19-12-20(21(24)25)28-27-19;1-2/h1-5,10-11,20-21,26,28H,6-9,12-13H2;1-2H3
InChIKeyHPMPOLKQEMOXOL-UHFFFAOYSA-N
MW483.58 g/mol
LogP4.80
Rot. Bonds7

About N-[[4-[5-(difluoromethyl)-4,5-dihydro-1H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-fluoro-N-piperazin-1-ylsulfanylaniline;ethane

N-[[4-[5-(difluoromethyl)-4,5-dihydro-1H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-fluoro-N-piperazin-1-ylsulfanylaniline;ethane (PubChem CID 145239900) has the molecular formula C23H29F4N5S and a molecular weight of 483.58 g/mol. Its IUPAC name is N-[[4-[5-(difluoromethyl)-4,5-dihydro-1H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-fluoro-N-piperazin-1-ylsulfanylaniline;ethane.

Molecular Properties

Compound NameN-[[4-[5-(difluoromethyl)-4,5-dihydro-1H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-fluoro-N-piperazin-1-ylsulfanylaniline;ethane
PubChem CID145239900
Molecular FormulaC23H29F4N5S
Molecular Weight483.58 g/mol
Exact Mass483.21
IUPAC NameN-[[4-[5-(difluoromethyl)-4,5-dihydro-1H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-fluoro-N-piperazin-1-ylsulfanylaniline;ethane
SMILESCC.Fc1cccc(N(Cc2ccc(C3=NNC(C(F)F)C3)cc2F)SN2CCNCC2)c1
InChIInChI=1S/C21H23F4N5S.C2H6/c22-16-2-1-3-17(11-16)30(31-29-8-6-26-7-9-29)13-15-5-4-14(10-18(15)23)19-12-20(21(24)25)28-27-19;1-2/h1-5,10-11,20-21,26,28H,6-9,12-13H2;1-2H3
InChIKeyHPMPOLKQEMOXOL-UHFFFAOYSA-N
XLogP4.80
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.58
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-fluoroanilino]sulfanyl-1,4-azaborinane-4-carbonitrile
CID 145239759
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]-3-fluoro-N-[1-(1-methylazetidin-3-yl)ethenyl]aniline
CID 134568615
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]-3-fluoro-N-[1-(1-prop-1-en-2-ylazetidin-3-yl)ethenyl]aniline
CID 145239479
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]-N-[1-(1-ethenylazetidin-3-yl)ethenyl]-3-fluoroaniline
CID 145239501
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-ethylsulfanyl-N-(3-fluorophenyl)azetidine-3-carboxamide
CID 134568623
N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-N-[methylidene-(4-methylsulfanylpiperazin-1-yl)-λ4-sulfanyl]aniline
CID 145239862
methyl 3-fluoro-4-[[3-fluoro-N-(piperazine-1-carbonyl)anilino]methyl]benzoate;hydrochloride
CID 140894138
N,N-diethylethanamine;1-[(2,4-difluorophenyl)methyl]piperazine
CID 174896777
3-[(2,4-difluorophenyl)methyl-methylamino]-1-piperazin-1-ylpropan-1-one
CID 120980650

Frequently Asked Questions

What is the IUPAC name of N-[[4-[5-(difluoromethyl)-4,5-dihydro-1H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-fluoro-N-piperazin-1-ylsulfanylaniline;ethane?
The IUPAC name of N-[[4-[5-(difluoromethyl)-4,5-dihydro-1H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-fluoro-N-piperazin-1-ylsulfanylaniline;ethane (CID 145239900) is N-[[4-[5-(difluoromethyl)-4,5-dihydro-1H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-fluoro-N-piperazin-1-ylsulfanylaniline;ethane.
What is the SMILES notation for N-[[4-[5-(difluoromethyl)-4,5-dihydro-1H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-fluoro-N-piperazin-1-ylsulfanylaniline;ethane?
The canonical SMILES for N-[[4-[5-(difluoromethyl)-4,5-dihydro-1H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-fluoro-N-piperazin-1-ylsulfanylaniline;ethane is CC.Fc1cccc(N(Cc2ccc(C3=NNC(C(F)F)C3)cc2F)SN2CCNCC2)c1.
What is the InChIKey of N-[[4-[5-(difluoromethyl)-4,5-dihydro-1H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-fluoro-N-piperazin-1-ylsulfanylaniline;ethane?
The InChIKey is HPMPOLKQEMOXOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F4N5S.C2H6/c22-16-2-1-3-17(11-16)30(31-29-8-6-26-7-9-29)13-15-5-4-14(10-18(15)23)19-12-20(21(24)25)28-27-19;1-2/h1-5,10-11,20-21,26,28H,6-9,12-13H2;1-2H3.
What are the key properties of N-[[4-[5-(difluoromethyl)-4,5-dihydro-1H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-fluoro-N-piperazin-1-ylsulfanylaniline;ethane?
N-[[4-[5-(difluoromethyl)-4,5-dihydro-1H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-fluoro-N-piperazin-1-ylsulfanylaniline;ethane has a molecular weight of 483.58 g/mol, XLogP of 4.80, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[5-(difluoromethyl)-4,5-dihydro-1H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-fluoro-N-piperazin-1-ylsulfanylaniline;ethane is sourced from PubChem (CID 145239900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).