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

C18H16F4N4S — CID 145238634

IUPACN-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-5-fluoro-N-[methyl(methylidene)-λ4-sulfanyl]pyridin-3-amine
SMILESC=S(C)N(Cc1ccc(C2=NN=C(C(F)F)C2)cc1F)c1cncc(F)c1
InChIInChI=1S/C18H16F4N4S/c1-27(2)26(14-6-13(19)8-23-9-14)10-12-4-3-11(5-15(12)20)16-7-17(18(21)22)25-24-16/h3-6,8-9,18H,1,7,10H2,2H3
InChIKeyLOILUGXQCZAYRG-UHFFFAOYSA-N
MW396.41 g/mol
LogP4.43
Rot. Bonds6

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

N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-5-fluoro-N-[methyl(methylidene)-λ4-sulfanyl]pyridin-3-amine (PubChem CID 145238634) has the molecular formula C18H16F4N4S and a molecular weight of 396.41 g/mol. Its IUPAC name is N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-5-fluoro-N-[methyl(methylidene)-λ4-sulfanyl]pyridin-3-amine.

Molecular Properties

Compound NameN-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-5-fluoro-N-[methyl(methylidene)-λ4-sulfanyl]pyridin-3-amine
PubChem CID145238634
Molecular FormulaC18H16F4N4S
Molecular Weight396.41 g/mol
Exact Mass396.10
IUPAC NameN-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-5-fluoro-N-[methyl(methylidene)-λ4-sulfanyl]pyridin-3-amine
SMILESC=S(C)N(Cc1ccc(C2=NN=C(C(F)F)C2)cc1F)c1cncc(F)c1
InChIInChI=1S/C18H16F4N4S/c1-27(2)26(14-6-13(19)8-23-9-14)10-12-4-3-11(5-15(12)20)16-7-17(18(21)22)25-24-16/h3-6,8-9,18H,1,7,10H2,2H3
InChIKeyLOILUGXQCZAYRG-UHFFFAOYSA-N
XLogP4.43
TPSA40.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.41
LogP ≤ 54.43
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

N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-N-[methylidene-(4-methylpiperazin-1-yl)-λ4-sulfanyl]pyridin-3-amine
CID 145239829
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-fluoro-N-[1-(1-methylazetidin-3-yl)ethenyl]aniline
CID 134568615
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-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-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-1,3-dimethyl-N-[methyl(methylidene)-λ4-sulfanyl]indazol-5-amine
CID 145238663
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
1-[N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-fluoroanilino]sulfanyl-1,4-azaborinane-4-carbonitrile
CID 145239759
N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-N-[ethyl(methylidene)-λ4-sulfanyl]-3-fluoro-4-methylaniline
CID 145238318
N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-N-phenylthiane-4-carboxamide
CID 171514138

Frequently Asked Questions

What is the IUPAC name of N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-5-fluoro-N-[methyl(methylidene)-λ4-sulfanyl]pyridin-3-amine?
The IUPAC name of N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-5-fluoro-N-[methyl(methylidene)-λ4-sulfanyl]pyridin-3-amine (CID 145238634) is N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-5-fluoro-N-[methyl(methylidene)-λ4-sulfanyl]pyridin-3-amine.
What is the SMILES notation for N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-5-fluoro-N-[methyl(methylidene)-λ4-sulfanyl]pyridin-3-amine?
The canonical SMILES for N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-5-fluoro-N-[methyl(methylidene)-λ4-sulfanyl]pyridin-3-amine is C=S(C)N(Cc1ccc(C2=NN=C(C(F)F)C2)cc1F)c1cncc(F)c1.
What is the InChIKey of N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-5-fluoro-N-[methyl(methylidene)-λ4-sulfanyl]pyridin-3-amine?
The InChIKey is LOILUGXQCZAYRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F4N4S/c1-27(2)26(14-6-13(19)8-23-9-14)10-12-4-3-11(5-15(12)20)16-7-17(18(21)22)25-24-16/h3-6,8-9,18H,1,7,10H2,2H3.
What are the key properties of N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-5-fluoro-N-[methyl(methylidene)-λ4-sulfanyl]pyridin-3-amine?
N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-5-fluoro-N-[methyl(methylidene)-λ4-sulfanyl]pyridin-3-amine has a molecular weight of 396.41 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-5-fluoro-N-[methyl(methylidene)-λ4-sulfanyl]pyridin-3-amine is sourced from PubChem (CID 145238634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).