4-[3-[7-fluoro-3-[2-(4-fluorophenyl)ethenyl]-2H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]-N,N-dimethylbutan-2-amine

C23H24F2N6 — CID 68933053

IUPAC4-[3-[7-fluoro-3-[2-(4-fluorophenyl)ethenyl]-2H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]-N,N-dimethylbutan-2-amine
SMILESCC(CCc1nc(-c2cc(F)c3n[nH]c(C=Cc4ccc(F)cc4)c3c2)n[nH]1)N(C)C
InChIInChI=1S/C23H24F2N6/c1-14(31(2)3)4-11-21-26-23(30-28-21)16-12-18-20(27-29-22(18)19(25)13-16)10-7-15-5-8-17(24)9-6-15/h5-10,12-14H,4,11H2,1-3H3,(H,27,29)(H,26,28,30)
InChIKeyWGGBLJGPYUXADU-UHFFFAOYSA-N
MW422.48 g/mol
LogP4.68
Rot. Bonds7

About 4-[3-[7-fluoro-3-[2-(4-fluorophenyl)ethenyl]-2H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]-N,N-dimethylbutan-2-amine

4-[3-[7-fluoro-3-[2-(4-fluorophenyl)ethenyl]-2H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]-N,N-dimethylbutan-2-amine (PubChem CID 68933053) has the molecular formula C23H24F2N6 and a molecular weight of 422.48 g/mol. Its IUPAC name is 4-[3-[7-fluoro-3-[2-(4-fluorophenyl)ethenyl]-2H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]-N,N-dimethylbutan-2-amine.

Molecular Properties

Compound Name4-[3-[7-fluoro-3-[2-(4-fluorophenyl)ethenyl]-2H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]-N,N-dimethylbutan-2-amine
PubChem CID68933053
Molecular FormulaC23H24F2N6
Molecular Weight422.48 g/mol
Exact Mass422.20
IUPAC Name4-[3-[7-fluoro-3-[2-(4-fluorophenyl)ethenyl]-2H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]-N,N-dimethylbutan-2-amine
SMILESCC(CCc1nc(-c2cc(F)c3n[nH]c(C=Cc4ccc(F)cc4)c3c2)n[nH]1)N(C)C
InChIInChI=1S/C23H24F2N6/c1-14(31(2)3)4-11-21-26-23(30-28-21)16-12-18-20(27-29-22(18)19(25)13-16)10-7-15-5-8-17(24)9-6-15/h5-10,12-14H,4,11H2,1-3H3,(H,27,29)(H,26,28,30)
InChIKeyWGGBLJGPYUXADU-UHFFFAOYSA-N
XLogP4.68
TPSA73.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[7-fluoro-3-[2-(4-fluorophenyl)ethenyl]-2H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]-N,N-dimethylbutan-2-amine?
The IUPAC name of 4-[3-[7-fluoro-3-[2-(4-fluorophenyl)ethenyl]-2H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]-N,N-dimethylbutan-2-amine (CID 68933053) is 4-[3-[7-fluoro-3-[2-(4-fluorophenyl)ethenyl]-2H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]-N,N-dimethylbutan-2-amine.
What is the SMILES notation for 4-[3-[7-fluoro-3-[2-(4-fluorophenyl)ethenyl]-2H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]-N,N-dimethylbutan-2-amine?
The canonical SMILES for 4-[3-[7-fluoro-3-[2-(4-fluorophenyl)ethenyl]-2H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]-N,N-dimethylbutan-2-amine is CC(CCc1nc(-c2cc(F)c3n[nH]c(C=Cc4ccc(F)cc4)c3c2)n[nH]1)N(C)C.
What is the InChIKey of 4-[3-[7-fluoro-3-[2-(4-fluorophenyl)ethenyl]-2H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]-N,N-dimethylbutan-2-amine?
The InChIKey is WGGBLJGPYUXADU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N6/c1-14(31(2)3)4-11-21-26-23(30-28-21)16-12-18-20(27-29-22(18)19(25)13-16)10-7-15-5-8-17(24)9-6-15/h5-10,12-14H,4,11H2,1-3H3,(H,27,29)(H,26,28,30).
What are the key properties of 4-[3-[7-fluoro-3-[2-(4-fluorophenyl)ethenyl]-2H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]-N,N-dimethylbutan-2-amine?
4-[3-[7-fluoro-3-[2-(4-fluorophenyl)ethenyl]-2H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]-N,N-dimethylbutan-2-amine has a molecular weight of 422.48 g/mol, XLogP of 4.68, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[7-fluoro-3-[2-(4-fluorophenyl)ethenyl]-2H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]-N,N-dimethylbutan-2-amine is sourced from PubChem (CID 68933053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).