2-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol;2,2,2-trifluoroacetic acid

C23H26F3N7O3 — CID 139536797

IUPAC2-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol;2,2,2-trifluoroacetic acid
SMILESCN1CCC2(CC1)CN(c1ncc(-c3ccc(-c4cnn(C)c4)cc3O)nn1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C21H25N7O.C2HF3O2/c1-26-7-5-21(6-8-26)13-28(14-21)20-22-11-18(24-25-20)17-4-3-15(9-19(17)29)16-10-23-27(2)12-16;3-2(4,5)1(6)7/h3-4,9-12,29H,5-8,13-14H2,1-2H3;(H,6,7)
InChIKeyLFCMYAZELSQEQN-UHFFFAOYSA-N
MW505.50 g/mol
LogP2.81
Rot. Bonds3

About 2-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol;2,2,2-trifluoroacetic acid

2-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol;2,2,2-trifluoroacetic acid (PubChem CID 139536797) has the molecular formula C23H26F3N7O3 and a molecular weight of 505.50 g/mol. Its IUPAC name is 2-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol;2,2,2-trifluoroacetic acid
PubChem CID139536797
Molecular FormulaC23H26F3N7O3
Molecular Weight505.50 g/mol
Exact Mass505.20
IUPAC Name2-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol;2,2,2-trifluoroacetic acid
SMILESCN1CCC2(CC1)CN(c1ncc(-c3ccc(-c4cnn(C)c4)cc3O)nn1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C21H25N7O.C2HF3O2/c1-26-7-5-21(6-8-26)13-28(14-21)20-22-11-18(24-25-20)17-4-3-15(9-19(17)29)16-10-23-27(2)12-16;3-2(4,5)1(6)7/h3-4,9-12,29H,5-8,13-14H2,1-2H3;(H,6,7)
InChIKeyLFCMYAZELSQEQN-UHFFFAOYSA-N
XLogP2.81
TPSA120.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.50
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol;2,2,2-trifluoroacetic acid (CID 139536797) is 2-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol;2,2,2-trifluoroacetic acid is CN1CCC2(CC1)CN(c1ncc(-c3ccc(-c4cnn(C)c4)cc3O)nn1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol;2,2,2-trifluoroacetic acid?
The InChIKey is LFCMYAZELSQEQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7O.C2HF3O2/c1-26-7-5-21(6-8-26)13-28(14-21)20-22-11-18(24-25-20)17-4-3-15(9-19(17)29)16-10-23-27(2)12-16;3-2(4,5)1(6)7/h3-4,9-12,29H,5-8,13-14H2,1-2H3;(H,6,7).
What are the key properties of 2-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol;2,2,2-trifluoroacetic acid?
2-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol;2,2,2-trifluoroacetic acid has a molecular weight of 505.50 g/mol, XLogP of 2.81, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 139536797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).