N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-N-[ethyl(methylidene)-λ4-sulfanyl]-3-fluoro-4-methylaniline

C20H21F3N4S — CID 145238318

IUPACN-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-N-[ethyl(methylidene)-λ4-sulfanyl]-3-fluoro-4-methylaniline
SMILESC=S(CC)N(Cc1ccc(C2=NN=C(C(F)F)C2)cn1)c1ccc(C)c(F)c1
InChIInChI=1S/C20H21F3N4S/c1-4-28(3)27(16-8-5-13(2)17(21)9-16)12-15-7-6-14(11-24-15)18-10-19(20(22)23)26-25-18/h5-9,11,20H,3-4,10,12H2,1-2H3
InChIKeyXPYSMLNDGPVODV-UHFFFAOYSA-N
MW406.48 g/mol
LogP4.99
Rot. Bonds7

About N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-N-[ethyl(methylidene)-λ4-sulfanyl]-3-fluoro-4-methylaniline

N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-N-[ethyl(methylidene)-λ4-sulfanyl]-3-fluoro-4-methylaniline (PubChem CID 145238318) has the molecular formula C20H21F3N4S and a molecular weight of 406.48 g/mol. Its IUPAC name is N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-N-[ethyl(methylidene)-λ4-sulfanyl]-3-fluoro-4-methylaniline.

Molecular Properties

Compound NameN-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-N-[ethyl(methylidene)-λ4-sulfanyl]-3-fluoro-4-methylaniline
PubChem CID145238318
Molecular FormulaC20H21F3N4S
Molecular Weight406.48 g/mol
Exact Mass406.14
IUPAC NameN-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-N-[ethyl(methylidene)-λ4-sulfanyl]-3-fluoro-4-methylaniline
SMILESC=S(CC)N(Cc1ccc(C2=NN=C(C(F)F)C2)cn1)c1ccc(C)c(F)c1
InChIInChI=1S/C20H21F3N4S/c1-4-28(3)27(16-8-5-13(2)17(21)9-16)12-15-7-6-14(11-24-15)18-10-19(20(22)23)26-25-18/h5-9,11,20H,3-4,10,12H2,1-2H3
InChIKeyXPYSMLNDGPVODV-UHFFFAOYSA-N
XLogP4.99
TPSA40.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-N-[ethyl(methylidene)-λ4-sulfanyl]-3-methylaniline
CID 145238582
N-[(5-ethenyl-2-pyridinyl)methyl]-N-[ethyl(methylidene)-λ4-sulfanyl]-4-fluoro-3-methylaniline
CID 145239245
3,5-dichloro-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-N-ethylsulfanylaniline
CID 145239193
N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-5-fluoro-N-[methyl(methylidene)-λ4-sulfanyl]pyridin-3-amine
CID 145238634
3-(difluoromethyl)-5-(4-ethylphenyl)-4H-pyrazole
CID 169107092
N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-1,3-dimethyl-N-[methyl(methylidene)-λ4-sulfanyl]indazol-5-amine
CID 145238663
3-chloro-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-N-piperidin-4-ylsulfanylaniline;ethane
CID 145238681
1-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-2-ethyl-2-methylsulfanyl-1-[3-[(4-prop-1-en-2-ylpiperazin-1-yl)methyl]phenyl]hydrazine
CID 145239018
4-benzyl-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-N-(1-thiomorpholin-4-ylethenyl)aniline
CID 169106972
N-(3-chloro-4-methylphenyl)-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]ethanesulfinamide
CID 145239055
N-[1-(4,4-difluorocyclohexyl)piperidin-4-yl]sulfanyl-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-3-methylaniline;ethane
CID 145239405
4-acetyl-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-N-(3-fluorophenyl)piperazine-1-sulfinamide
CID 145239665

Frequently Asked Questions

What is the IUPAC name of N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-N-[ethyl(methylidene)-λ4-sulfanyl]-3-fluoro-4-methylaniline?
The IUPAC name of N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-N-[ethyl(methylidene)-λ4-sulfanyl]-3-fluoro-4-methylaniline (CID 145238318) is N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-N-[ethyl(methylidene)-λ4-sulfanyl]-3-fluoro-4-methylaniline.
What is the SMILES notation for N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-N-[ethyl(methylidene)-λ4-sulfanyl]-3-fluoro-4-methylaniline?
The canonical SMILES for N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-N-[ethyl(methylidene)-λ4-sulfanyl]-3-fluoro-4-methylaniline is C=S(CC)N(Cc1ccc(C2=NN=C(C(F)F)C2)cn1)c1ccc(C)c(F)c1.
What is the InChIKey of N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-N-[ethyl(methylidene)-λ4-sulfanyl]-3-fluoro-4-methylaniline?
The InChIKey is XPYSMLNDGPVODV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4S/c1-4-28(3)27(16-8-5-13(2)17(21)9-16)12-15-7-6-14(11-24-15)18-10-19(20(22)23)26-25-18/h5-9,11,20H,3-4,10,12H2,1-2H3.
What are the key properties of N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-N-[ethyl(methylidene)-λ4-sulfanyl]-3-fluoro-4-methylaniline?
N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-N-[ethyl(methylidene)-λ4-sulfanyl]-3-fluoro-4-methylaniline has a molecular weight of 406.48 g/mol, XLogP of 4.99, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-N-[ethyl(methylidene)-λ4-sulfanyl]-3-fluoro-4-methylaniline is sourced from PubChem (CID 145238318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).