1'-(pyridin-3-ylmethyl)-2-(thiophen-2-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione;bis(2,2,2-trifluoroacetic acid)

C24H23F6N5O6S — CID 155830655

About 1'-(pyridin-3-ylmethyl)-2-(thiophen-2-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione;bis(2,2,2-trifluoroacetic acid)

1'-(pyridin-3-ylmethyl)-2-(thiophen-2-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155830655) has the molecular formula C24H23F6N5O6S and a molecular weight of 623.53 g/mol. Its IUPAC name is 1'-(pyridin-3-ylmethyl)-2-(thiophen-2-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 1'-(pyridin-3-ylmethyl)-2-(thiophen-2-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155830655
• Molecular Formula: C24H23F6N5O6S
• Molecular Weight: 623.53 g/mol
• Exact Mass: 623.13
• IUPAC Name: 1'-(pyridin-3-ylmethyl)-2-(thiophen-2-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=c1c(=O)n2c(nn1Cc1cccs1)C1(CCN(Cc3cccnc3)C1)CC2
• InChI: InChI=1S/C20H21N5O2S.2C2HF3O2/c26-17-18(27)25(13-16-4-2-10-28-16)22-19-20(6-9-24(17)19)5-8-23(14-20)12-15-3-1-7-21-11-15;2*3-2(4,5)1(6)7/h1-4,7,10-11H,5-6,8-9,12-14H2;2*(H,6,7)
• InChIKey: CDAVMUMJFVGOBN-UHFFFAOYSA-N
• XLogP: 2.72
• TPSA: 147.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.53
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1'-(pyridin-3-ylmethyl)-2-(thiophen-2-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 1'-(pyridin-3-ylmethyl)-2-(thiophen-2-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione;bis(2,2,2-trifluoroacetic acid) (CID 155830655) is 1'-(pyridin-3-ylmethyl)-2-(thiophen-2-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 1'-(pyridin-3-ylmethyl)-2-(thiophen-2-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 1'-(pyridin-3-ylmethyl)-2-(thiophen-2-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=c1c(=O)n2c(nn1Cc1cccs1)C1(CCN(Cc3cccnc3)C1)CC2.

What is the InChIKey of 1'-(pyridin-3-ylmethyl)-2-(thiophen-2-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is CDAVMUMJFVGOBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2S.2C2HF3O2/c26-17-18(27)25(13-16-4-2-10-28-16)22-19-20(6-9-24(17)19)5-8-23(14-20)12-15-3-1-7-21-11-15;2*3-2(4,5)1(6)7/h1-4,7,10-11H,5-6,8-9,12-14H2;2*(H,6,7).

What are the key properties of 1'-(pyridin-3-ylmethyl)-2-(thiophen-2-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione;bis(2,2,2-trifluoroacetic acid)?

1'-(pyridin-3-ylmethyl)-2-(thiophen-2-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 623.53 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-(pyridin-3-ylmethyl)-2-(thiophen-2-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155830655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).