N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-N-[1-(1-ethenylazetidin-3-yl)ethenyl]-3-fluoroaniline

C24H22F4N4 — CID 145239501

IUPACN-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-N-[1-(1-ethenylazetidin-3-yl)ethenyl]-3-fluoroaniline
SMILESC=CN1CC(C(=C)N(Cc2ccc(C3=NN=C(C(F)F)C3)cc2F)c2cccc(F)c2)C1
InChIInChI=1S/C24H22F4N4/c1-3-31-12-18(13-31)15(2)32(20-6-4-5-19(25)10-20)14-17-8-7-16(9-21(17)26)22-11-23(24(27)28)30-29-22/h3-10,18,24H,1-2,11-14H2
InChIKeyNWSYATRBPCSPDA-UHFFFAOYSA-N
MW442.46 g/mol
LogP5.37
Rot. Bonds8

About N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-N-[1-(1-ethenylazetidin-3-yl)ethenyl]-3-fluoroaniline

N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-N-[1-(1-ethenylazetidin-3-yl)ethenyl]-3-fluoroaniline (PubChem CID 145239501) has the molecular formula C24H22F4N4 and a molecular weight of 442.46 g/mol. Its IUPAC name is N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-N-[1-(1-ethenylazetidin-3-yl)ethenyl]-3-fluoroaniline.

Molecular Properties

Compound NameN-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-N-[1-(1-ethenylazetidin-3-yl)ethenyl]-3-fluoroaniline
PubChem CID145239501
Molecular FormulaC24H22F4N4
Molecular Weight442.46 g/mol
Exact Mass442.18
IUPAC NameN-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-N-[1-(1-ethenylazetidin-3-yl)ethenyl]-3-fluoroaniline
SMILESC=CN1CC(C(=C)N(Cc2ccc(C3=NN=C(C(F)F)C3)cc2F)c2cccc(F)c2)C1
InChIInChI=1S/C24H22F4N4/c1-3-31-12-18(13-31)15(2)32(20-6-4-5-19(25)10-20)14-17-8-7-16(9-21(17)26)22-11-23(24(27)28)30-29-22/h3-10,18,24H,1-2,11-14H2
InChIKeyNWSYATRBPCSPDA-UHFFFAOYSA-N
XLogP5.37
TPSA31.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.46
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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-[1-(azetidin-3-yl)ethenyl]-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-fluoroaniline;ethane
CID 145239466
N-[1-(1-cyclobutylpiperidin-4-yl)ethenyl]-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]aniline;methane
CID 145239475
N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-N-phenylthiane-4-carboxamide
CID 171514138
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-(furan-2-yl)-N-(1-thiomorpholin-4-ylethenyl)aniline
CID 171514049
1-[N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-fluoroanilino]sulfanyl-1,4-azaborinane-4-carbonitrile
CID 145239759
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-(1-methylindazol-5-yl)-N-[1-(4-methylpiperazin-1-yl)ethenyl]aniline
CID 167496945
1-(3-chlorophenyl)-1-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-[2-(dimethylamino)ethyl]-3-ethylurea
CID 169107049
3-chloro-N-[3-[4-(1-cyclopropylethenyl)piperazin-1-yl]prop-1-en-2-yl]-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-4-fluoroaniline;1-(1-cyclopropylethenyl)piperazine;methane
CID 145239614

Frequently Asked Questions

What is the IUPAC name of N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-N-[1-(1-ethenylazetidin-3-yl)ethenyl]-3-fluoroaniline?
The IUPAC name of N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-N-[1-(1-ethenylazetidin-3-yl)ethenyl]-3-fluoroaniline (CID 145239501) is N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-N-[1-(1-ethenylazetidin-3-yl)ethenyl]-3-fluoroaniline.
What is the SMILES notation for N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-N-[1-(1-ethenylazetidin-3-yl)ethenyl]-3-fluoroaniline?
The canonical SMILES for N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-N-[1-(1-ethenylazetidin-3-yl)ethenyl]-3-fluoroaniline is C=CN1CC(C(=C)N(Cc2ccc(C3=NN=C(C(F)F)C3)cc2F)c2cccc(F)c2)C1.
What is the InChIKey of N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-N-[1-(1-ethenylazetidin-3-yl)ethenyl]-3-fluoroaniline?
The InChIKey is NWSYATRBPCSPDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F4N4/c1-3-31-12-18(13-31)15(2)32(20-6-4-5-19(25)10-20)14-17-8-7-16(9-21(17)26)22-11-23(24(27)28)30-29-22/h3-10,18,24H,1-2,11-14H2.
What are the key properties of N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-N-[1-(1-ethenylazetidin-3-yl)ethenyl]-3-fluoroaniline?
N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-N-[1-(1-ethenylazetidin-3-yl)ethenyl]-3-fluoroaniline has a molecular weight of 442.46 g/mol, XLogP of 5.37, 8 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]-N-[1-(1-ethenylazetidin-3-yl)ethenyl]-3-fluoroaniline is sourced from PubChem (CID 145239501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).