1-[3-(3-amino-1H-indazol-4-yl)-1,2,4-triazin-6-yl]-3-(2-fluoro-5-methylphenyl)propan-2-one;1-[6-(3-amino-1H-indazol-4-yl)-1,2,4-triazin-3-yl]-3-(2-fluoro-5-methylphenyl)propan-2-one

C40H34F2N12O2 — CID 158348487

IUPAC1-[3-(3-amino-1H-indazol-4-yl)-1,2,4-triazin-6-yl]-3-(2-fluoro-5-methylphenyl)propan-2-one;1-[6-(3-amino-1H-indazol-4-yl)-1,2,4-triazin-3-yl]-3-(2-fluoro-5-methylphenyl)propan-2-one
SMILESCc1ccc(F)c(CC(=O)Cc2cnc(-c3cccc4[nH]nc(N)c34)nn2)c1.Cc1ccc(F)c(CC(=O)Cc2ncc(-c3cccc4[nH]nc(N)c34)nn2)c1
InChIInChI=1S/2C20H17FN6O/c1-11-5-6-16(21)12(7-11)8-14(28)9-13-10-23-20(27-24-13)15-3-2-4-17-18(15)19(22)26-25-17;1-11-5-6-15(21)12(7-11)8-13(28)9-18-23-10-17(25-26-18)14-3-2-4-16-19(14)20(22)27-24-16/h2-7,10H,8-9H2,1H3,(H3,22,25,26);2-7,10H,8-9H2,1H3,(H3,22,24,27)
InChIKeyGSAHWTWQBQMIIJ-UHFFFAOYSA-N
MW752.79 g/mol
LogP5.60
Rot. Bonds10

About 1-[3-(3-amino-1H-indazol-4-yl)-1,2,4-triazin-6-yl]-3-(2-fluoro-5-methylphenyl)propan-2-one;1-[6-(3-amino-1H-indazol-4-yl)-1,2,4-triazin-3-yl]-3-(2-fluoro-5-methylphenyl)propan-2-one

1-[3-(3-amino-1H-indazol-4-yl)-1,2,4-triazin-6-yl]-3-(2-fluoro-5-methylphenyl)propan-2-one;1-[6-(3-amino-1H-indazol-4-yl)-1,2,4-triazin-3-yl]-3-(2-fluoro-5-methylphenyl)propan-2-one (PubChem CID 158348487) has the molecular formula C40H34F2N12O2 and a molecular weight of 752.79 g/mol. Its IUPAC name is 1-[3-(3-amino-1H-indazol-4-yl)-1,2,4-triazin-6-yl]-3-(2-fluoro-5-methylphenyl)propan-2-one;1-[6-(3-amino-1H-indazol-4-yl)-1,2,4-triazin-3-yl]-3-(2-fluoro-5-methylphenyl)propan-2-one.

Molecular Properties

Compound Name1-[3-(3-amino-1H-indazol-4-yl)-1,2,4-triazin-6-yl]-3-(2-fluoro-5-methylphenyl)propan-2-one;1-[6-(3-amino-1H-indazol-4-yl)-1,2,4-triazin-3-yl]-3-(2-fluoro-5-methylphenyl)propan-2-one
PubChem CID158348487
Molecular FormulaC40H34F2N12O2
Molecular Weight752.79 g/mol
Exact Mass752.29
IUPAC Name1-[3-(3-amino-1H-indazol-4-yl)-1,2,4-triazin-6-yl]-3-(2-fluoro-5-methylphenyl)propan-2-one;1-[6-(3-amino-1H-indazol-4-yl)-1,2,4-triazin-3-yl]-3-(2-fluoro-5-methylphenyl)propan-2-one
SMILESCc1ccc(F)c(CC(=O)Cc2cnc(-c3cccc4[nH]nc(N)c34)nn2)c1.Cc1ccc(F)c(CC(=O)Cc2ncc(-c3cccc4[nH]nc(N)c34)nn2)c1
InChIInChI=1S/2C20H17FN6O/c1-11-5-6-16(21)12(7-11)8-14(28)9-13-10-23-20(27-24-13)15-3-2-4-17-18(15)19(22)26-25-17;1-11-5-6-15(21)12(7-11)8-13(28)9-18-23-10-17(25-26-18)14-3-2-4-16-19(14)20(22)27-24-16/h2-7,10H,8-9H2,1H3,(H3,22,25,26);2-7,10H,8-9H2,1H3,(H3,22,24,27)
InChIKeyGSAHWTWQBQMIIJ-UHFFFAOYSA-N
XLogP5.60
TPSA220.88 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500752.79
LogP ≤ 55.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 1-[3-(3-amino-1H-indazol-4-yl)-1,2,4-triazin-6-yl]-3-(2-fluoro-5-methylphenyl)propan-2-one;1-[6-(3-amino-1H-indazol-4-yl)-1,2,4-triazin-3-yl]-3-(2-fluoro-5-methylphenyl)propan-2-one with MolForge

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Related Compounds

1-[3-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-5-yl)-1,2,4-triazin-6-yl]-3-(2-fluoro-5-methylphenyl)propan-2-one
CID 157295282
1-[5-(3-aminotriazolo[1,5-a]pyridin-4-yl)pyrazin-2-yl]-3-(2-fluoro-5-methylphenyl)propan-2-one;1-[5-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-5-yl)-2-pyridinyl]-3-(2-fluoro-5-methylphenyl)propan-2-one;1-[6-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-5-yl)-3-pyridinyl]-3-(2-fluoro-5-methylphenyl)propan-2-one;1-[2-(3-aminotriazolo[1,5-a]pyridin-4-yl)pyrimidin-5-yl]-3-(2-fluoro-5-methylphenyl)propan-2-one;1-[3-(3-aminotriazolo[1,5-a]pyridin-4-yl)-1,2,4-triazin-6-yl]-3-(2-fluoro-5-methylphenyl)propan-2-one;1-[6-(3-aminotriazolo[1,5-a]pyridin-4-yl)-1,2,4-triazin-3-yl]-3-(2-fluoro-5-methylphenyl)propan-2-one
CID 159582107
1-[4-(3-aminotriazolo[1,5-a]pyridin-4-yl)phenyl]-3-(2-fluoro-5-methylphenyl)propan-2-one;methane
CID 162100397
1-[5-(3-amino-1H-indazol-4-yl)-2-pyridinyl]-3-(2-fluoro-4,5-dimethylphenyl)propan-2-one;1-[4-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-5-yl)phenyl]-3-(6-fluoro-2-isocyano-3-methylphenyl)propan-2-one
CID 159588281
1-[4-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-5-yl)phenyl]-3-(2-methoxyphenyl)propan-2-one;1-[4-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-5-yl)phenyl]-3-(4-methoxyphenyl)propan-2-one;1-[4-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-5-yl)phenyl]-3-(3-methylphenyl)propan-2-one;1-[6-(3-aminotriazolo[1,5-a]pyridin-4-yl)pyridazin-3-yl]-3-(2-fluoro-5-methylphenyl)propan-2-one;1-[5-(3-aminotriazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-(2-fluoro-5-methylphenyl)propan-2-one;1-[6-(3-aminotriazolo[1,5-a]pyridin-4-yl)-3-pyridinyl]-3-(2-fluoro-5-methylphenyl)propan-2-one;1-[5-(3-aminotriazolo[1,5-a]pyridin-4-yl)pyrimidin-2-yl]-3-(2-fluoro-5-methylphenyl)propan-2-one
CID 161499413
1-[4-(3-amino-1H-indazol-4-yl)-2-(trifluoromethoxy)phenyl]-1-[5-(aminomethyl)-2-fluorophenyl]urea
CID 174492200
1-[5-(3-amino-1H-indazol-4-yl)-2-pyridinyl]-3-(3-cyano-2-fluoro-5-methylphenyl)urea
CID 86567546
methyl 2-[4-(3-amino-1H-indazol-4-yl)phenyl]acetate
CID 11219755
1-[4-(3-amino-1H-indazol-4-yl)-2-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]urea
CID 70893598
1-[4-(3-amino-5-fluoro-1H-indazol-4-yl)phenyl]-1-[3-(aminomethyl)-4-fluorophenyl]urea
CID 174506968
4-fluoro-6-methyl-1H-indazol-3-amine
CID 66596243
1-[4-(3-amino-1H-indazol-4-yl)-2-fluorophenyl]-3-(3-chloro-4-fluorophenyl)urea
CID 11407313

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-amino-1H-indazol-4-yl)-1,2,4-triazin-6-yl]-3-(2-fluoro-5-methylphenyl)propan-2-one;1-[6-(3-amino-1H-indazol-4-yl)-1,2,4-triazin-3-yl]-3-(2-fluoro-5-methylphenyl)propan-2-one?
The IUPAC name of 1-[3-(3-amino-1H-indazol-4-yl)-1,2,4-triazin-6-yl]-3-(2-fluoro-5-methylphenyl)propan-2-one;1-[6-(3-amino-1H-indazol-4-yl)-1,2,4-triazin-3-yl]-3-(2-fluoro-5-methylphenyl)propan-2-one (CID 158348487) is 1-[3-(3-amino-1H-indazol-4-yl)-1,2,4-triazin-6-yl]-3-(2-fluoro-5-methylphenyl)propan-2-one;1-[6-(3-amino-1H-indazol-4-yl)-1,2,4-triazin-3-yl]-3-(2-fluoro-5-methylphenyl)propan-2-one.
What is the SMILES notation for 1-[3-(3-amino-1H-indazol-4-yl)-1,2,4-triazin-6-yl]-3-(2-fluoro-5-methylphenyl)propan-2-one;1-[6-(3-amino-1H-indazol-4-yl)-1,2,4-triazin-3-yl]-3-(2-fluoro-5-methylphenyl)propan-2-one?
The canonical SMILES for 1-[3-(3-amino-1H-indazol-4-yl)-1,2,4-triazin-6-yl]-3-(2-fluoro-5-methylphenyl)propan-2-one;1-[6-(3-amino-1H-indazol-4-yl)-1,2,4-triazin-3-yl]-3-(2-fluoro-5-methylphenyl)propan-2-one is Cc1ccc(F)c(CC(=O)Cc2cnc(-c3cccc4[nH]nc(N)c34)nn2)c1.Cc1ccc(F)c(CC(=O)Cc2ncc(-c3cccc4[nH]nc(N)c34)nn2)c1.
What is the InChIKey of 1-[3-(3-amino-1H-indazol-4-yl)-1,2,4-triazin-6-yl]-3-(2-fluoro-5-methylphenyl)propan-2-one;1-[6-(3-amino-1H-indazol-4-yl)-1,2,4-triazin-3-yl]-3-(2-fluoro-5-methylphenyl)propan-2-one?
The InChIKey is GSAHWTWQBQMIIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H17FN6O/c1-11-5-6-16(21)12(7-11)8-14(28)9-13-10-23-20(27-24-13)15-3-2-4-17-18(15)19(22)26-25-17;1-11-5-6-15(21)12(7-11)8-13(28)9-18-23-10-17(25-26-18)14-3-2-4-16-19(14)20(22)27-24-16/h2-7,10H,8-9H2,1H3,(H3,22,25,26);2-7,10H,8-9H2,1H3,(H3,22,24,27).
What are the key properties of 1-[3-(3-amino-1H-indazol-4-yl)-1,2,4-triazin-6-yl]-3-(2-fluoro-5-methylphenyl)propan-2-one;1-[6-(3-amino-1H-indazol-4-yl)-1,2,4-triazin-3-yl]-3-(2-fluoro-5-methylphenyl)propan-2-one?
1-[3-(3-amino-1H-indazol-4-yl)-1,2,4-triazin-6-yl]-3-(2-fluoro-5-methylphenyl)propan-2-one;1-[6-(3-amino-1H-indazol-4-yl)-1,2,4-triazin-3-yl]-3-(2-fluoro-5-methylphenyl)propan-2-one has a molecular weight of 752.79 g/mol, XLogP of 5.60, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-amino-1H-indazol-4-yl)-1,2,4-triazin-6-yl]-3-(2-fluoro-5-methylphenyl)propan-2-one;1-[6-(3-amino-1H-indazol-4-yl)-1,2,4-triazin-3-yl]-3-(2-fluoro-5-methylphenyl)propan-2-one is sourced from PubChem (CID 158348487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).