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

C21H20F2N6 — CID 72564436

IUPAC2-[3-[7-fluoro-3-[2-(4-fluorophenyl)ethenyl]-2H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]-N,N-dimethylethanamine
SMILESCN(C)CCc1nc(-c2cc(F)c3n[nH]c(C=Cc4ccc(F)cc4)c3c2)n[nH]1
InChIInChI=1S/C21H20F2N6/c1-29(2)10-9-19-24-21(28-26-19)14-11-16-18(25-27-20(16)17(23)12-14)8-5-13-3-6-15(22)7-4-13/h3-8,11-12H,9-10H2,1-2H3,(H,25,27)(H,24,26,28)
InChIKeyCDSFVZOUJNUKDV-UHFFFAOYSA-N
MW394.43 g/mol
LogP3.90
Rot. Bonds6

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

2-[3-[7-fluoro-3-[2-(4-fluorophenyl)ethenyl]-2H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]-N,N-dimethylethanamine (PubChem CID 72564436) has the molecular formula C21H20F2N6 and a molecular weight of 394.43 g/mol. Its IUPAC name is 2-[3-[7-fluoro-3-[2-(4-fluorophenyl)ethenyl]-2H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[3-[7-fluoro-3-[2-(4-fluorophenyl)ethenyl]-2H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]-N,N-dimethylethanamine
PubChem CID72564436
Molecular FormulaC21H20F2N6
Molecular Weight394.43 g/mol
Exact Mass394.17
IUPAC Name2-[3-[7-fluoro-3-[2-(4-fluorophenyl)ethenyl]-2H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]-N,N-dimethylethanamine
SMILESCN(C)CCc1nc(-c2cc(F)c3n[nH]c(C=Cc4ccc(F)cc4)c3c2)n[nH]1
InChIInChI=1S/C21H20F2N6/c1-29(2)10-9-19-24-21(28-26-19)14-11-16-18(25-27-20(16)17(23)12-14)8-5-13-3-6-15(22)7-4-13/h3-8,11-12H,9-10H2,1-2H3,(H,25,27)(H,24,26,28)
InChIKeyCDSFVZOUJNUKDV-UHFFFAOYSA-N
XLogP3.90
TPSA73.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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
7-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]-5-(5-methyl-1H-1,2,4-triazol-3-yl)-2H-indazole
CID 59797075
1-[3-[7-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]-2H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]cyclopropan-1-amine
CID 59796927
1-[5-[7-fluoro-3-[2-(4-fluorophenyl)ethenyl]-2H-indazol-5-yl]-2-methyl-1,2,4-triazol-3-yl]-N-methylmethanamine
CID 68930812
7-fluoro-3-[2-(4-fluorophenyl)ethenyl]-5-(1H-imidazol-2-yl)-2H-indazole
CID 68932417
benzyl N-(methylamino)carbamate;tert-butyl N-[2-[amino(methyl)amino]-2-oxoethyl]-N-methylcarbamate;tert-butyl N-amino-N-methylcarbamate;tert-butyl N-methyl-N-(phenylmethoxycarbonylamino)carbamate;(1S)-1-[3-[7-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]-2H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]-N,2-dimethylpropan-1-amine;7-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]-5-[5-(piperidin-1-ylmethyl)-1H-1,2,4-triazol-3-yl]-2H-indazole;hydrochloride
CID 159038905
5-butyl-3-(4-fluorophenyl)-1H-1,2,4-triazole
CID 22627058
2-[3-(3,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]ethanamine
CID 56773382
5-(5-butyl-1H-1,2,4-triazol-3-yl)-3-(4-fluorophenyl)-1H-indazole
CID 21092522
5-[5-(fluoromethyl)-1H-1,2,4-triazol-3-yl]-3-(4-fluorophenyl)-1H-indazole
CID 142957970
5-(chloromethyl)-3-(3,4,5-trifluorophenyl)-1H-1,2,4-triazole
CID 79600004
4-(5-ethyl-1H-1,2,4-triazol-3-yl)-2-fluoroaniline
CID 63187974

Frequently Asked Questions

What is the IUPAC name of 2-[3-[7-fluoro-3-[2-(4-fluorophenyl)ethenyl]-2H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]-N,N-dimethylethanamine?
The IUPAC name of 2-[3-[7-fluoro-3-[2-(4-fluorophenyl)ethenyl]-2H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]-N,N-dimethylethanamine (CID 72564436) is 2-[3-[7-fluoro-3-[2-(4-fluorophenyl)ethenyl]-2H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[3-[7-fluoro-3-[2-(4-fluorophenyl)ethenyl]-2H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[3-[7-fluoro-3-[2-(4-fluorophenyl)ethenyl]-2H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]-N,N-dimethylethanamine is CN(C)CCc1nc(-c2cc(F)c3n[nH]c(C=Cc4ccc(F)cc4)c3c2)n[nH]1.
What is the InChIKey of 2-[3-[7-fluoro-3-[2-(4-fluorophenyl)ethenyl]-2H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]-N,N-dimethylethanamine?
The InChIKey is CDSFVZOUJNUKDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N6/c1-29(2)10-9-19-24-21(28-26-19)14-11-16-18(25-27-20(16)17(23)12-14)8-5-13-3-6-15(22)7-4-13/h3-8,11-12H,9-10H2,1-2H3,(H,25,27)(H,24,26,28).
What are the key properties of 2-[3-[7-fluoro-3-[2-(4-fluorophenyl)ethenyl]-2H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]-N,N-dimethylethanamine?
2-[3-[7-fluoro-3-[2-(4-fluorophenyl)ethenyl]-2H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]-N,N-dimethylethanamine has a molecular weight of 394.43 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[7-fluoro-3-[2-(4-fluorophenyl)ethenyl]-2H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 72564436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).