1'-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione;2,2,2-trifluoroacetic acid

C17H20F3N5O4S — CID 155842497

IUPAC1'-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione;2,2,2-trifluoroacetic acid
SMILESCc1nc(Cn2nc3n(c(=O)c2=O)CCC32CCN(C)C2)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H19N5O2S.C2HF3O2/c1-10-16-11(8-23-10)7-20-13(22)12(21)19-6-4-15(14(19)17-20)3-5-18(2)9-15;3-2(4,5)1(6)7/h8H,3-7,9H2,1-2H3;(H,6,7)
InChIKeyDNDYMAMNBXAMNF-UHFFFAOYSA-N
MW447.44 g/mol
LogP0.83
Rot. Bonds2

About 1'-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione;2,2,2-trifluoroacetic acid

1'-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione;2,2,2-trifluoroacetic acid (PubChem CID 155842497) has the molecular formula C17H20F3N5O4S and a molecular weight of 447.44 g/mol. Its IUPAC name is 1'-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1'-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione;2,2,2-trifluoroacetic acid
PubChem CID155842497
Molecular FormulaC17H20F3N5O4S
Molecular Weight447.44 g/mol
Exact Mass447.12
IUPAC Name1'-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione;2,2,2-trifluoroacetic acid
SMILESCc1nc(Cn2nc3n(c(=O)c2=O)CCC32CCN(C)C2)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H19N5O2S.C2HF3O2/c1-10-16-11(8-23-10)7-20-13(22)12(21)19-6-4-15(14(19)17-20)3-5-18(2)9-15;3-2(4,5)1(6)7/h8H,3-7,9H2,1-2H3;(H,6,7)
InChIKeyDNDYMAMNBXAMNF-UHFFFAOYSA-N
XLogP0.83
TPSA110.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.44
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1'-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione;2,2,2-trifluoroacetic acid?
The IUPAC name of 1'-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione;2,2,2-trifluoroacetic acid (CID 155842497) is 1'-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1'-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1'-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione;2,2,2-trifluoroacetic acid is Cc1nc(Cn2nc3n(c(=O)c2=O)CCC32CCN(C)C2)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of 1'-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione;2,2,2-trifluoroacetic acid?
The InChIKey is DNDYMAMNBXAMNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O2S.C2HF3O2/c1-10-16-11(8-23-10)7-20-13(22)12(21)19-6-4-15(14(19)17-20)3-5-18(2)9-15;3-2(4,5)1(6)7/h8H,3-7,9H2,1-2H3;(H,6,7).
What are the key properties of 1'-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione;2,2,2-trifluoroacetic acid?
1'-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione;2,2,2-trifluoroacetic acid has a molecular weight of 447.44 g/mol, XLogP of 0.83, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155842497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).