N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-fluoro-N-[1-(1-methylazetidin-3-yl)ethenyl]aniline

C23H22F4N4 — CID 134568615

IUPACN-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-fluoro-N-[1-(1-methylazetidin-3-yl)ethenyl]aniline
SMILESC=C(C1CN(C)C1)N(Cc1ccc(C2=NN=C(C(F)F)C2)cc1F)c1cccc(F)c1
InChIInChI=1S/C23H22F4N4/c1-14(17-11-30(2)12-17)31(19-5-3-4-18(24)9-19)13-16-7-6-15(8-20(16)25)21-10-22(23(26)27)29-28-21/h3-9,17,23H,1,10-13H2,2H3
InChIKeyIPDLSAMJLLFQLG-UHFFFAOYSA-N
MW430.45 g/mol
LogP4.86
Rot. Bonds7

About N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-fluoro-N-[1-(1-methylazetidin-3-yl)ethenyl]aniline

N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-fluoro-N-[1-(1-methylazetidin-3-yl)ethenyl]aniline (PubChem CID 134568615) has the molecular formula C23H22F4N4 and a molecular weight of 430.45 g/mol. Its IUPAC name is N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-fluoro-N-[1-(1-methylazetidin-3-yl)ethenyl]aniline.

Molecular Properties

Compound NameN-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-fluoro-N-[1-(1-methylazetidin-3-yl)ethenyl]aniline
PubChem CID134568615
Molecular FormulaC23H22F4N4
Molecular Weight430.45 g/mol
Exact Mass430.18
IUPAC NameN-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-fluoro-N-[1-(1-methylazetidin-3-yl)ethenyl]aniline
SMILESC=C(C1CN(C)C1)N(Cc1ccc(C2=NN=C(C(F)F)C2)cc1F)c1cccc(F)c1
InChIInChI=1S/C23H22F4N4/c1-14(17-11-30(2)12-17)31(19-5-3-4-18(24)9-19)13-16-7-6-15(8-20(16)25)21-10-22(23(26)27)29-28-21/h3-9,17,23H,1,10-13H2,2H3
InChIKeyIPDLSAMJLLFQLG-UHFFFAOYSA-N
XLogP4.86
TPSA31.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.45
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-fluoro-N-[1-(1-methylazetidin-3-yl)ethenyl]aniline?
The IUPAC name of N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-fluoro-N-[1-(1-methylazetidin-3-yl)ethenyl]aniline (CID 134568615) is N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-fluoro-N-[1-(1-methylazetidin-3-yl)ethenyl]aniline.
What is the SMILES notation for N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-fluoro-N-[1-(1-methylazetidin-3-yl)ethenyl]aniline?
The canonical SMILES for N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-fluoro-N-[1-(1-methylazetidin-3-yl)ethenyl]aniline is C=C(C1CN(C)C1)N(Cc1ccc(C2=NN=C(C(F)F)C2)cc1F)c1cccc(F)c1.
What is the InChIKey of N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-fluoro-N-[1-(1-methylazetidin-3-yl)ethenyl]aniline?
The InChIKey is IPDLSAMJLLFQLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F4N4/c1-14(17-11-30(2)12-17)31(19-5-3-4-18(24)9-19)13-16-7-6-15(8-20(16)25)21-10-22(23(26)27)29-28-21/h3-9,17,23H,1,10-13H2,2H3.
What are the key properties of N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-fluoro-N-[1-(1-methylazetidin-3-yl)ethenyl]aniline?
N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-fluoro-N-[1-(1-methylazetidin-3-yl)ethenyl]aniline has a molecular weight of 430.45 g/mol, XLogP of 4.86, 7 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]-3-fluoro-N-[1-(1-methylazetidin-3-yl)ethenyl]aniline is sourced from PubChem (CID 134568615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).