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

C21H24F3N7O4S — CID 155842320

IUPAC1'-[(1-methylpyrazol-4-yl)methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[6,8-dihydropyrrolo[2,1-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione;2,2,2-trifluoroacetic acid
SMILESCc1nc(Cn2nc3n(c(=O)c2=O)CC2(CCN(Cc4cnn(C)c4)C2)C3)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H23N7O2S.C2HF3O2/c1-13-21-15(10-29-13)9-26-18(28)17(27)25-12-19(5-16(25)22-26)3-4-24(11-19)8-14-6-20-23(2)7-14;3-2(4,5)1(6)7/h6-7,10H,3-5,8-9,11-12H2,1-2H3;(H,6,7)
InChIKeyVOESCPQFJBIQHQ-UHFFFAOYSA-N
MW527.53 g/mol
LogP1.03
Rot. Bonds4

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

1'-[(1-methylpyrazol-4-yl)methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[6,8-dihydropyrrolo[2,1-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione;2,2,2-trifluoroacetic acid (PubChem CID 155842320) has the molecular formula C21H24F3N7O4S and a molecular weight of 527.53 g/mol. Its IUPAC name is 1'-[(1-methylpyrazol-4-yl)methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[6,8-dihydropyrrolo[2,1-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1'-[(1-methylpyrazol-4-yl)methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[6,8-dihydropyrrolo[2,1-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione;2,2,2-trifluoroacetic acid
PubChem CID155842320
Molecular FormulaC21H24F3N7O4S
Molecular Weight527.53 g/mol
Exact Mass527.16
IUPAC Name1'-[(1-methylpyrazol-4-yl)methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[6,8-dihydropyrrolo[2,1-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione;2,2,2-trifluoroacetic acid
SMILESCc1nc(Cn2nc3n(c(=O)c2=O)CC2(CCN(Cc4cnn(C)c4)C2)C3)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H23N7O2S.C2HF3O2/c1-13-21-15(10-29-13)9-26-18(28)17(27)25-12-19(5-16(25)22-26)3-4-24(11-19)8-14-6-20-23(2)7-14;3-2(4,5)1(6)7/h6-7,10H,3-5,8-9,11-12H2,1-2H3;(H,6,7)
InChIKeyVOESCPQFJBIQHQ-UHFFFAOYSA-N
XLogP1.03
TPSA128.14 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.53
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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'-[(1-methylpyrazol-4-yl)methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[6,8-dihydropyrrolo[2,1-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione;2,2,2-trifluoroacetic acid?
The IUPAC name of 1'-[(1-methylpyrazol-4-yl)methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[6,8-dihydropyrrolo[2,1-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione;2,2,2-trifluoroacetic acid (CID 155842320) is 1'-[(1-methylpyrazol-4-yl)methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[6,8-dihydropyrrolo[2,1-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1'-[(1-methylpyrazol-4-yl)methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[6,8-dihydropyrrolo[2,1-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1'-[(1-methylpyrazol-4-yl)methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[6,8-dihydropyrrolo[2,1-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione;2,2,2-trifluoroacetic acid is Cc1nc(Cn2nc3n(c(=O)c2=O)CC2(CCN(Cc4cnn(C)c4)C2)C3)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of 1'-[(1-methylpyrazol-4-yl)methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[6,8-dihydropyrrolo[2,1-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione;2,2,2-trifluoroacetic acid?
The InChIKey is VOESCPQFJBIQHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N7O2S.C2HF3O2/c1-13-21-15(10-29-13)9-26-18(28)17(27)25-12-19(5-16(25)22-26)3-4-24(11-19)8-14-6-20-23(2)7-14;3-2(4,5)1(6)7/h6-7,10H,3-5,8-9,11-12H2,1-2H3;(H,6,7).
What are the key properties of 1'-[(1-methylpyrazol-4-yl)methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[6,8-dihydropyrrolo[2,1-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione;2,2,2-trifluoroacetic acid?
1'-[(1-methylpyrazol-4-yl)methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[6,8-dihydropyrrolo[2,1-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione;2,2,2-trifluoroacetic acid has a molecular weight of 527.53 g/mol, XLogP of 1.03, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(1-methylpyrazol-4-yl)methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[6,8-dihydropyrrolo[2,1-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155842320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).