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

C22H23F3N6O4 — CID 139536417

IUPAC2-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-5-(1,3-oxazol-2-yl)phenol;2,2,2-trifluoroacetic acid
SMILESCN1CCC2(CC1)CN(c1ncc(-c3ccc(-c4ncco4)cc3O)nn1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C20H22N6O2.C2HF3O2/c1-25-7-4-20(5-8-25)12-26(13-20)19-22-11-16(23-24-19)15-3-2-14(10-17(15)27)18-21-6-9-28-18;3-2(4,5)1(6)7/h2-3,6,9-11,27H,4-5,7-8,12-13H2,1H3;(H,6,7)
InChIKeyPYCRKEQDLGRLNF-UHFFFAOYSA-N
MW492.46 g/mol
LogP3.06
Rot. Bonds3

About 2-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-5-(1,3-oxazol-2-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-(1,3-oxazol-2-yl)phenol;2,2,2-trifluoroacetic acid (PubChem CID 139536417) has the molecular formula C22H23F3N6O4 and a molecular weight of 492.46 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-(1,3-oxazol-2-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-(1,3-oxazol-2-yl)phenol;2,2,2-trifluoroacetic acid
PubChem CID139536417
Molecular FormulaC22H23F3N6O4
Molecular Weight492.46 g/mol
Exact Mass492.17
IUPAC Name2-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-5-(1,3-oxazol-2-yl)phenol;2,2,2-trifluoroacetic acid
SMILESCN1CCC2(CC1)CN(c1ncc(-c3ccc(-c4ncco4)cc3O)nn1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C20H22N6O2.C2HF3O2/c1-25-7-4-20(5-8-25)12-26(13-20)19-22-11-16(23-24-19)15-3-2-14(10-17(15)27)18-21-6-9-28-18;3-2(4,5)1(6)7/h2-3,6,9-11,27H,4-5,7-8,12-13H2,1H3;(H,6,7)
InChIKeyPYCRKEQDLGRLNF-UHFFFAOYSA-N
XLogP3.06
TPSA128.71 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.46
LogP ≤ 53.06
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-(1,3-oxazol-2-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-(1,3-oxazol-2-yl)phenol;2,2,2-trifluoroacetic acid (CID 139536417) is 2-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-5-(1,3-oxazol-2-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-(1,3-oxazol-2-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-(1,3-oxazol-2-yl)phenol;2,2,2-trifluoroacetic acid is CN1CCC2(CC1)CN(c1ncc(-c3ccc(-c4ncco4)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-(1,3-oxazol-2-yl)phenol;2,2,2-trifluoroacetic acid?
The InChIKey is PYCRKEQDLGRLNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O2.C2HF3O2/c1-25-7-4-20(5-8-25)12-26(13-20)19-22-11-16(23-24-19)15-3-2-14(10-17(15)27)18-21-6-9-28-18;3-2(4,5)1(6)7/h2-3,6,9-11,27H,4-5,7-8,12-13H2,1H3;(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-(1,3-oxazol-2-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-(1,3-oxazol-2-yl)phenol;2,2,2-trifluoroacetic acid has a molecular weight of 492.46 g/mol, XLogP of 3.06, 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-(1,3-oxazol-2-yl)phenol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 139536417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).