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

C20H18F2N6 — CID 68930812

IUPAC1-[5-[7-fluoro-3-[2-(4-fluorophenyl)ethenyl]-2H-indazol-5-yl]-2-methyl-1,2,4-triazol-3-yl]-N-methylmethanamine
SMILESCNCc1nc(-c2cc(F)c3n[nH]c(C=Cc4ccc(F)cc4)c3c2)nn1C
InChIInChI=1S/C20H18F2N6/c1-23-11-18-24-20(27-28(18)2)13-9-15-17(25-26-19(15)16(22)10-13)8-5-12-3-6-14(21)7-4-12/h3-10,23H,11H2,1-2H3,(H,25,26)
InChIKeyWWRFDECDSDQIEU-UHFFFAOYSA-N
MW380.40 g/mol
LogP3.53
Rot. Bonds5

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

1-[5-[7-fluoro-3-[2-(4-fluorophenyl)ethenyl]-2H-indazol-5-yl]-2-methyl-1,2,4-triazol-3-yl]-N-methylmethanamine (PubChem CID 68930812) has the molecular formula C20H18F2N6 and a molecular weight of 380.40 g/mol. Its IUPAC name is 1-[5-[7-fluoro-3-[2-(4-fluorophenyl)ethenyl]-2H-indazol-5-yl]-2-methyl-1,2,4-triazol-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[5-[7-fluoro-3-[2-(4-fluorophenyl)ethenyl]-2H-indazol-5-yl]-2-methyl-1,2,4-triazol-3-yl]-N-methylmethanamine
PubChem CID68930812
Molecular FormulaC20H18F2N6
Molecular Weight380.40 g/mol
Exact Mass380.16
IUPAC Name1-[5-[7-fluoro-3-[2-(4-fluorophenyl)ethenyl]-2H-indazol-5-yl]-2-methyl-1,2,4-triazol-3-yl]-N-methylmethanamine
SMILESCNCc1nc(-c2cc(F)c3n[nH]c(C=Cc4ccc(F)cc4)c3c2)nn1C
InChIInChI=1S/C20H18F2N6/c1-23-11-18-24-20(27-28(18)2)13-9-15-17(25-26-19(15)16(22)10-13)8-5-12-3-6-14(21)7-4-12/h3-10,23H,11H2,1-2H3,(H,25,26)
InChIKeyWWRFDECDSDQIEU-UHFFFAOYSA-N
XLogP3.53
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Ag-24322
CID 135413565
3-(1H-Indazol-5-yl)-N-propylimidazo(1,2-b)pyridazin-6-amine
CID 70679308
3-[3-(4-Fluorophenyl)(1h-indazol-5-yl)]-5-(pyrrolidinylmethyl)-1h-1,2,4-triazole
CID 10021535
2-(4-(4-fluorophenyl)-5-(1H-indazol-5-yl)-1H-imidazol-1-yl)-N,N-dimethylethanamine
CID 25165279
3-(4-fluoro-1H-indazol-5-yl)-5-[4-fluoro-3-(trifluoromethyl)phenyl]-2-propan-2-ylpyrazolo[1,5-c]pyrimidine
CID 135222842
3-[3-(2-methylpyrazol-3-yl)phenyl]-5-(4-propan-2-yl-1,2,4-triazol-3-yl)-1H-indazole
CID 164611880
3-[3-(1-methylpyrazol-4-yl)phenyl]-5-(4-propan-2-yl-1,2,4-triazol-3-yl)-1H-indazole
CID 164612602
US10087185, Example 61
CID 134452567
US10087185, Example 84
CID 134457866
2-fluoro-N-[[4-(1-methylindazol-5-yl)-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methyl]aniline
CID 162653238
3-fluoro-N-[[4-(1H-indazol-5-yl)-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methyl]aniline
CID 162661953
2-fluoro-N-[[4-(1H-indazol-5-yl)-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methyl]aniline
CID 162662744

Frequently Asked Questions

What is the IUPAC name of 1-[5-[7-fluoro-3-[2-(4-fluorophenyl)ethenyl]-2H-indazol-5-yl]-2-methyl-1,2,4-triazol-3-yl]-N-methylmethanamine?
The IUPAC name of 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) is 1-[5-[7-fluoro-3-[2-(4-fluorophenyl)ethenyl]-2H-indazol-5-yl]-2-methyl-1,2,4-triazol-3-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[5-[7-fluoro-3-[2-(4-fluorophenyl)ethenyl]-2H-indazol-5-yl]-2-methyl-1,2,4-triazol-3-yl]-N-methylmethanamine?
The canonical SMILES for 1-[5-[7-fluoro-3-[2-(4-fluorophenyl)ethenyl]-2H-indazol-5-yl]-2-methyl-1,2,4-triazol-3-yl]-N-methylmethanamine is CNCc1nc(-c2cc(F)c3n[nH]c(C=Cc4ccc(F)cc4)c3c2)nn1C.
What is the InChIKey of 1-[5-[7-fluoro-3-[2-(4-fluorophenyl)ethenyl]-2H-indazol-5-yl]-2-methyl-1,2,4-triazol-3-yl]-N-methylmethanamine?
The InChIKey is WWRFDECDSDQIEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N6/c1-23-11-18-24-20(27-28(18)2)13-9-15-17(25-26-19(15)16(22)10-13)8-5-12-3-6-14(21)7-4-12/h3-10,23H,11H2,1-2H3,(H,25,26).
What are the key properties of 1-[5-[7-fluoro-3-[2-(4-fluorophenyl)ethenyl]-2H-indazol-5-yl]-2-methyl-1,2,4-triazol-3-yl]-N-methylmethanamine?
1-[5-[7-fluoro-3-[2-(4-fluorophenyl)ethenyl]-2H-indazol-5-yl]-2-methyl-1,2,4-triazol-3-yl]-N-methylmethanamine has a molecular weight of 380.40 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[7-fluoro-3-[2-(4-fluorophenyl)ethenyl]-2H-indazol-5-yl]-2-methyl-1,2,4-triazol-3-yl]-N-methylmethanamine is sourced from PubChem (CID 68930812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).