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

C27H27F6N5O7 — CID 155865514

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

2-[(4-methoxyphenyl)methyl]-1'-(pyridin-2-ylmethyl)spiro[6,8-dihydropyrrolo[2,1-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155865514) has the molecular formula C27H27F6N5O7 and a molecular weight of 647.53 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methyl]-1'-(pyridin-2-ylmethyl)spiro[6,8-dihydropyrrolo[2,1-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-[(4-methoxyphenyl)methyl]-1'-(pyridin-2-ylmethyl)spiro[6,8-dihydropyrrolo[2,1-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155865514
• Molecular Formula: C27H27F6N5O7
• Molecular Weight: 647.53 g/mol
• Exact Mass: 647.18
• IUPAC Name: 2-[(4-methoxyphenyl)methyl]-1'-(pyridin-2-ylmethyl)spiro[6,8-dihydropyrrolo[2,1-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione;bis(2,2,2-trifluoroacetic acid)
• SMILES: COc1ccc(Cn2nc3n(c(=O)c2=O)CC2(CCN(Cc4ccccn4)C2)C3)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H25N5O3.2C2HF3O2/c1-31-19-7-5-17(6-8-19)13-28-22(30)21(29)27-16-23(12-20(27)25-28)9-11-26(15-23)14-18-4-2-3-10-24-18;2*3-2(4,5)1(6)7/h2-8,10H,9,11-16H2,1H3;2*(H,6,7)
• InChIKey: CKOHQGCOVILHPR-UHFFFAOYSA-N
• XLogP: 2.57
• TPSA: 156.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	647.53
LogP ≤ 5	2.57
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 2-[(4-methoxyphenyl)methyl]-1'-(pyridin-2-ylmethyl)spiro[6,8-dihydropyrrolo[2,1-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-[(4-methoxyphenyl)methyl]-1'-(pyridin-2-ylmethyl)spiro[6,8-dihydropyrrolo[2,1-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione;bis(2,2,2-trifluoroacetic acid) (CID 155865514) is 2-[(4-methoxyphenyl)methyl]-1'-(pyridin-2-ylmethyl)spiro[6,8-dihydropyrrolo[2,1-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione;bis(2,2,2-trifluoroacetic acid).

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

The canonical SMILES for 2-[(4-methoxyphenyl)methyl]-1'-(pyridin-2-ylmethyl)spiro[6,8-dihydropyrrolo[2,1-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione;bis(2,2,2-trifluoroacetic acid) is COc1ccc(Cn2nc3n(c(=O)c2=O)CC2(CCN(Cc4ccccn4)C2)C3)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

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

The InChIKey is CKOHQGCOVILHPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3.2C2HF3O2/c1-31-19-7-5-17(6-8-19)13-28-22(30)21(29)27-16-23(12-20(27)25-28)9-11-26(15-23)14-18-4-2-3-10-24-18;2*3-2(4,5)1(6)7/h2-8,10H,9,11-16H2,1H3;2*(H,6,7).

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

2-[(4-methoxyphenyl)methyl]-1'-(pyridin-2-ylmethyl)spiro[6,8-dihydropyrrolo[2,1-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 647.53 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-methoxyphenyl)methyl]-1'-(pyridin-2-ylmethyl)spiro[6,8-dihydropyrrolo[2,1-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155865514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).