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

C26H27F3N8O3 — CID 139536371

IUPAC2-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-5-(1-methylpyrazolo[3,4-b]pyridin-5-yl)phenol;2,2,2-trifluoroacetic acid
SMILESCN1CCC2(CC1)CN(c1ncc(-c3ccc(-c4cnc5c(cnn5C)c4)cc3O)nn1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C24H26N8O.C2HF3O2/c1-30-7-5-24(6-8-30)14-32(15-24)23-26-13-20(28-29-23)19-4-3-16(10-21(19)33)17-9-18-12-27-31(2)22(18)25-11-17;3-2(4,5)1(6)7/h3-4,9-13,33H,5-8,14-15H2,1-2H3;(H,6,7)
InChIKeySBZOSVAVDYOATR-UHFFFAOYSA-N
MW556.55 g/mol
LogP3.36
Rot. Bonds3

About 2-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-5-(1-methylpyrazolo[3,4-b]pyridin-5-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-methylpyrazolo[3,4-b]pyridin-5-yl)phenol;2,2,2-trifluoroacetic acid (PubChem CID 139536371) has the molecular formula C26H27F3N8O3 and a molecular weight of 556.55 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-methylpyrazolo[3,4-b]pyridin-5-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-methylpyrazolo[3,4-b]pyridin-5-yl)phenol;2,2,2-trifluoroacetic acid
PubChem CID139536371
Molecular FormulaC26H27F3N8O3
Molecular Weight556.55 g/mol
Exact Mass556.22
IUPAC Name2-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-5-(1-methylpyrazolo[3,4-b]pyridin-5-yl)phenol;2,2,2-trifluoroacetic acid
SMILESCN1CCC2(CC1)CN(c1ncc(-c3ccc(-c4cnc5c(cnn5C)c4)cc3O)nn1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C24H26N8O.C2HF3O2/c1-30-7-5-24(6-8-30)14-32(15-24)23-26-13-20(28-29-23)19-4-3-16(10-21(19)33)17-9-18-12-27-31(2)22(18)25-11-17;3-2(4,5)1(6)7/h3-4,9-13,33H,5-8,14-15H2,1-2H3;(H,6,7)
InChIKeySBZOSVAVDYOATR-UHFFFAOYSA-N
XLogP3.36
TPSA133.39 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.55
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-5-(1-methylpyrazolo[3,4-b]pyridin-5-yl)phenol;2,2,2-trifluoroacetic acid with MolForge

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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-methylpyrazolo[3,4-b]pyridin-5-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-methylpyrazolo[3,4-b]pyridin-5-yl)phenol;2,2,2-trifluoroacetic acid (CID 139536371) is 2-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-5-(1-methylpyrazolo[3,4-b]pyridin-5-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-methylpyrazolo[3,4-b]pyridin-5-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-methylpyrazolo[3,4-b]pyridin-5-yl)phenol;2,2,2-trifluoroacetic acid is CN1CCC2(CC1)CN(c1ncc(-c3ccc(-c4cnc5c(cnn5C)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-methylpyrazolo[3,4-b]pyridin-5-yl)phenol;2,2,2-trifluoroacetic acid?
The InChIKey is SBZOSVAVDYOATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N8O.C2HF3O2/c1-30-7-5-24(6-8-30)14-32(15-24)23-26-13-20(28-29-23)19-4-3-16(10-21(19)33)17-9-18-12-27-31(2)22(18)25-11-17;3-2(4,5)1(6)7/h3-4,9-13,33H,5-8,14-15H2,1-2H3;(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-methylpyrazolo[3,4-b]pyridin-5-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-methylpyrazolo[3,4-b]pyridin-5-yl)phenol;2,2,2-trifluoroacetic acid has a molecular weight of 556.55 g/mol, XLogP of 3.36, 3 rotatable bonds, 2 hydrogen bond donors, and 10 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-methylpyrazolo[3,4-b]pyridin-5-yl)phenol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 139536371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).