[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxylate

C22H19F2N7O2 — CID 33067591

IUPAC[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxylate
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1C(=O)OCc1nc(N)nc(Nc2ccc(F)cc2)n1
InChIInChI=1S/C22H19F2N7O2/c1-12-19(13(2)31(30-12)17-9-5-15(24)6-10-17)20(32)33-11-18-27-21(25)29-22(28-18)26-16-7-3-14(23)4-8-16/h3-10H,11H2,1-2H3,(H3,25,26,27,28,29)
InChIKeyKJYDEVJTZXMCRJ-UHFFFAOYSA-N
MW451.44 g/mol
LogP3.64
Rot. Bonds6

About [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxylate

[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxylate (PubChem CID 33067591) has the molecular formula C22H19F2N7O2 and a molecular weight of 451.44 g/mol. Its IUPAC name is [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxylate
PubChem CID33067591
Molecular FormulaC22H19F2N7O2
Molecular Weight451.44 g/mol
Exact Mass451.16
IUPAC Name[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxylate
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1C(=O)OCc1nc(N)nc(Nc2ccc(F)cc2)n1
InChIInChI=1S/C22H19F2N7O2/c1-12-19(13(2)31(30-12)17-9-5-15(24)6-10-17)20(32)33-11-18-27-21(25)29-22(28-18)26-16-7-3-14(23)4-8-16/h3-10H,11H2,1-2H3,(H3,25,26,27,28,29)
InChIKeyKJYDEVJTZXMCRJ-UHFFFAOYSA-N
XLogP3.64
TPSA120.84 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.44
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxylate?
The IUPAC name of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxylate (CID 33067591) is [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxylate.
What is the SMILES notation for [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxylate?
The canonical SMILES for [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxylate is Cc1nn(-c2ccc(F)cc2)c(C)c1C(=O)OCc1nc(N)nc(Nc2ccc(F)cc2)n1.
What is the InChIKey of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxylate?
The InChIKey is KJYDEVJTZXMCRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N7O2/c1-12-19(13(2)31(30-12)17-9-5-15(24)6-10-17)20(32)33-11-18-27-21(25)29-22(28-18)26-16-7-3-14(23)4-8-16/h3-10H,11H2,1-2H3,(H3,25,26,27,28,29).
What are the key properties of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxylate?
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxylate has a molecular weight of 451.44 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxylate is sourced from PubChem (CID 33067591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).