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

C22H24F3N7O4 — CID 155860833

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

1'-[(2-methoxy-3-pyridinyl)methyl]-3-(1-methylimidazol-2-yl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-4-one;2,2,2-trifluoroacetic acid (PubChem CID 155860833) has the molecular formula C22H24F3N7O4 and a molecular weight of 507.47 g/mol. Its IUPAC name is 1'-[(2-methoxy-3-pyridinyl)methyl]-3-(1-methylimidazol-2-yl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1'-[(2-methoxy-3-pyridinyl)methyl]-3-(1-methylimidazol-2-yl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-4-one;2,2,2-trifluoroacetic acid
• PubChem CID: 155860833
• Molecular Formula: C22H24F3N7O4
• Molecular Weight: 507.47 g/mol
• Exact Mass: 507.18
• IUPAC Name: 1'-[(2-methoxy-3-pyridinyl)methyl]-3-(1-methylimidazol-2-yl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-4-one;2,2,2-trifluoroacetic acid
• SMILES: COc1ncccc1CN1CCC2(CCn3c2nnc(-c2nccn2C)c3=O)C1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H23N7O2.C2HF3O2/c1-25-11-8-21-16(25)15-18(28)27-10-6-20(19(27)24-23-15)5-9-26(13-20)12-14-4-3-7-22-17(14)29-2;3-2(4,5)1(6)7/h3-4,7-8,11H,5-6,9-10,12-13H2,1-2H3;(H,6,7)
• InChIKey: ZCIAEKPGMAXJCO-UHFFFAOYSA-N
• XLogP: 1.62
• TPSA: 128.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.47
LogP ≤ 5	1.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1'-[(2-methoxy-3-pyridinyl)methyl]-3-(1-methylimidazol-2-yl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-4-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 1'-[(2-methoxy-3-pyridinyl)methyl]-3-(1-methylimidazol-2-yl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-4-one;2,2,2-trifluoroacetic acid (CID 155860833) is 1'-[(2-methoxy-3-pyridinyl)methyl]-3-(1-methylimidazol-2-yl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-4-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1'-[(2-methoxy-3-pyridinyl)methyl]-3-(1-methylimidazol-2-yl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-4-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1'-[(2-methoxy-3-pyridinyl)methyl]-3-(1-methylimidazol-2-yl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-4-one;2,2,2-trifluoroacetic acid is COc1ncccc1CN1CCC2(CCn3c2nnc(-c2nccn2C)c3=O)C1.O=C(O)C(F)(F)F.

What is the InChIKey of 1'-[(2-methoxy-3-pyridinyl)methyl]-3-(1-methylimidazol-2-yl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-4-one;2,2,2-trifluoroacetic acid?

The InChIKey is ZCIAEKPGMAXJCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7O2.C2HF3O2/c1-25-11-8-21-16(25)15-18(28)27-10-6-20(19(27)24-23-15)5-9-26(13-20)12-14-4-3-7-22-17(14)29-2;3-2(4,5)1(6)7/h3-4,7-8,11H,5-6,9-10,12-13H2,1-2H3;(H,6,7).

What are the key properties of 1'-[(2-methoxy-3-pyridinyl)methyl]-3-(1-methylimidazol-2-yl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-4-one;2,2,2-trifluoroacetic acid?

1'-[(2-methoxy-3-pyridinyl)methyl]-3-(1-methylimidazol-2-yl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 507.47 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-[(2-methoxy-3-pyridinyl)methyl]-3-(1-methylimidazol-2-yl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155860833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).