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

C23H25F3N6O4 — CID 139537141

IUPAC2-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-5-(2-methyl-1,3-oxazol-5-yl)phenol;2,2,2-trifluoroacetic acid
SMILESCc1ncc(-c2ccc(-c3cnc(N4CC5(CCN(C)CC5)C4)nn3)c(O)c2)o1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H24N6O2.C2HF3O2/c1-14-22-11-19(29-14)15-3-4-16(18(28)9-15)17-10-23-20(25-24-17)27-12-21(13-27)5-7-26(2)8-6-21;3-2(4,5)1(6)7/h3-4,9-11,28H,5-8,12-13H2,1-2H3;(H,6,7)
InChIKeyHXGWVCUFJBCAOM-UHFFFAOYSA-N
MW506.49 g/mol
LogP3.37
Rot. Bonds3

About 2-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-5-(2-methyl-1,3-oxazol-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-(2-methyl-1,3-oxazol-5-yl)phenol;2,2,2-trifluoroacetic acid (PubChem CID 139537141) has the molecular formula C23H25F3N6O4 and a molecular weight of 506.49 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-(2-methyl-1,3-oxazol-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-(2-methyl-1,3-oxazol-5-yl)phenol;2,2,2-trifluoroacetic acid
PubChem CID139537141
Molecular FormulaC23H25F3N6O4
Molecular Weight506.49 g/mol
Exact Mass506.19
IUPAC Name2-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-5-(2-methyl-1,3-oxazol-5-yl)phenol;2,2,2-trifluoroacetic acid
SMILESCc1ncc(-c2ccc(-c3cnc(N4CC5(CCN(C)CC5)C4)nn3)c(O)c2)o1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H24N6O2.C2HF3O2/c1-14-22-11-19(29-14)15-3-4-16(18(28)9-15)17-10-23-20(25-24-17)27-12-21(13-27)5-7-26(2)8-6-21;3-2(4,5)1(6)7/h3-4,9-11,28H,5-8,12-13H2,1-2H3;(H,6,7)
InChIKeyHXGWVCUFJBCAOM-UHFFFAOYSA-N
XLogP3.37
TPSA128.71 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.49
LogP ≤ 53.37
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-(2-methyl-1,3-oxazol-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-(2-methyl-1,3-oxazol-5-yl)phenol;2,2,2-trifluoroacetic acid (CID 139537141) is 2-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-5-(2-methyl-1,3-oxazol-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-(2-methyl-1,3-oxazol-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-(2-methyl-1,3-oxazol-5-yl)phenol;2,2,2-trifluoroacetic acid is Cc1ncc(-c2ccc(-c3cnc(N4CC5(CCN(C)CC5)C4)nn3)c(O)c2)o1.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-(2-methyl-1,3-oxazol-5-yl)phenol;2,2,2-trifluoroacetic acid?
The InChIKey is HXGWVCUFJBCAOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O2.C2HF3O2/c1-14-22-11-19(29-14)15-3-4-16(18(28)9-15)17-10-23-20(25-24-17)27-12-21(13-27)5-7-26(2)8-6-21;3-2(4,5)1(6)7/h3-4,9-11,28H,5-8,12-13H2,1-2H3;(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-(2-methyl-1,3-oxazol-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-(2-methyl-1,3-oxazol-5-yl)phenol;2,2,2-trifluoroacetic acid has a molecular weight of 506.49 g/mol, XLogP of 3.37, 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-(2-methyl-1,3-oxazol-5-yl)phenol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 139537141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).