N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-N-[methylidene-(4-methylpiperazin-1-yl)-λ4-sulfanyl]pyridin-3-amine

C22H25F3N6S — CID 145239829

IUPACN-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-N-[methylidene-(4-methylpiperazin-1-yl)-λ4-sulfanyl]pyridin-3-amine
SMILESC=S(N1CCN(C)CC1)N(Cc1ccc(C2=NN=C(C(F)F)C2)cc1F)c1cccnc1
InChIInChI=1S/C22H25F3N6S/c1-29-8-10-30(11-9-29)32(2)31(18-4-3-7-26-14-18)15-17-6-5-16(12-19(17)23)20-13-21(22(24)25)28-27-20/h3-7,12,14,22H,2,8-11,13,15H2,1H3
InChIKeyOGWQWHFAERRTKL-UHFFFAOYSA-N
MW462.55 g/mol
LogP3.82
Rot. Bonds7

About N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-N-[methylidene-(4-methylpiperazin-1-yl)-λ4-sulfanyl]pyridin-3-amine

N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-N-[methylidene-(4-methylpiperazin-1-yl)-λ4-sulfanyl]pyridin-3-amine (PubChem CID 145239829) has the molecular formula C22H25F3N6S and a molecular weight of 462.55 g/mol. Its IUPAC name is N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-N-[methylidene-(4-methylpiperazin-1-yl)-λ4-sulfanyl]pyridin-3-amine.

Molecular Properties

Compound NameN-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-N-[methylidene-(4-methylpiperazin-1-yl)-λ4-sulfanyl]pyridin-3-amine
PubChem CID145239829
Molecular FormulaC22H25F3N6S
Molecular Weight462.55 g/mol
Exact Mass462.18
IUPAC NameN-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-N-[methylidene-(4-methylpiperazin-1-yl)-λ4-sulfanyl]pyridin-3-amine
SMILESC=S(N1CCN(C)CC1)N(Cc1ccc(C2=NN=C(C(F)F)C2)cc1F)c1cccnc1
InChIInChI=1S/C22H25F3N6S/c1-29-8-10-30(11-9-29)32(2)31(18-4-3-7-26-14-18)15-17-6-5-16(12-19(17)23)20-13-21(22(24)25)28-27-20/h3-7,12,14,22H,2,8-11,13,15H2,1H3
InChIKeyOGWQWHFAERRTKL-UHFFFAOYSA-N
XLogP3.82
TPSA47.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-N-[methylidene-(4-methylsulfanylpiperazin-1-yl)-λ4-sulfanyl]aniline
CID 145239862
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-(1-methylindazol-5-yl)-N-[1-(4-methylpiperazin-1-yl)ethenyl]aniline
CID 167496945
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-cyclobutylpiperazin-1-yl)-methylidene-λ4-sulfanyl]-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]aniline;methane
CID 145239850
acetamide;N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-N-[1-(1-methylidene-1,4-thiazinan-4-yl)ethenyl]aniline
CID 171513980
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]-3-(furan-2-yl)-N-(1-thiomorpholin-4-ylethenyl)aniline
CID 171514049
N-[1-(1-cyclobutylpiperidin-4-yl)ethenyl]-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]aniline;methane
CID 145239475
N-[1-(azetidin-3-yl)ethenyl]-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-fluoroaniline;ethane
CID 145239466
1-[N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-fluoroanilino]sulfanyl-1,4-azaborinane-4-carbonitrile
CID 145239759
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

Frequently Asked Questions

What is the IUPAC name of N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-N-[methylidene-(4-methylpiperazin-1-yl)-λ4-sulfanyl]pyridin-3-amine?
The IUPAC name of N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-N-[methylidene-(4-methylpiperazin-1-yl)-λ4-sulfanyl]pyridin-3-amine (CID 145239829) is N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-N-[methylidene-(4-methylpiperazin-1-yl)-λ4-sulfanyl]pyridin-3-amine.
What is the SMILES notation for N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-N-[methylidene-(4-methylpiperazin-1-yl)-λ4-sulfanyl]pyridin-3-amine?
The canonical SMILES for N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-N-[methylidene-(4-methylpiperazin-1-yl)-λ4-sulfanyl]pyridin-3-amine is C=S(N1CCN(C)CC1)N(Cc1ccc(C2=NN=C(C(F)F)C2)cc1F)c1cccnc1.
What is the InChIKey of N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-N-[methylidene-(4-methylpiperazin-1-yl)-λ4-sulfanyl]pyridin-3-amine?
The InChIKey is OGWQWHFAERRTKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N6S/c1-29-8-10-30(11-9-29)32(2)31(18-4-3-7-26-14-18)15-17-6-5-16(12-19(17)23)20-13-21(22(24)25)28-27-20/h3-7,12,14,22H,2,8-11,13,15H2,1H3.
What are the key properties of N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-N-[methylidene-(4-methylpiperazin-1-yl)-λ4-sulfanyl]pyridin-3-amine?
N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-N-[methylidene-(4-methylpiperazin-1-yl)-λ4-sulfanyl]pyridin-3-amine has a molecular weight of 462.55 g/mol, XLogP of 3.82, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-N-[methylidene-(4-methylpiperazin-1-yl)-λ4-sulfanyl]pyridin-3-amine is sourced from PubChem (CID 145239829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).