2-(4-methylphenyl)-1-[1-(pyridin-3-ylmethyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1'-yl]ethanone;bis(2,2,2-trifluoroacetic acid)

C29H28F6N4O5 — CID 155864894

About 2-(4-methylphenyl)-1-[1-(pyridin-3-ylmethyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1'-yl]ethanone;bis(2,2,2-trifluoroacetic acid)

2-(4-methylphenyl)-1-[1-(pyridin-3-ylmethyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1'-yl]ethanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155864894) has the molecular formula C29H28F6N4O5 and a molecular weight of 626.55 g/mol. Its IUPAC name is 2-(4-methylphenyl)-1-[1-(pyridin-3-ylmethyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1'-yl]ethanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-(4-methylphenyl)-1-[1-(pyridin-3-ylmethyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1'-yl]ethanone;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155864894
• Molecular Formula: C29H28F6N4O5
• Molecular Weight: 626.55 g/mol
• Exact Mass: 626.20
• IUPAC Name: 2-(4-methylphenyl)-1-[1-(pyridin-3-ylmethyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1'-yl]ethanone;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1ccc(CC(=O)N2CCC3(C2)CN(Cc2cccnc2)c2cccnc23)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H26N4O.2C2HF3O2/c1-19-6-8-20(9-7-19)14-23(30)28-13-10-25(17-28)18-29(16-21-4-2-11-26-15-21)22-5-3-12-27-24(22)25;2*3-2(4,5)1(6)7/h2-9,11-12,15H,10,13-14,16-18H2,1H3;2*(H,6,7)
• InChIKey: ULVQXKOCCNSNIZ-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 123.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.55
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-1-[1-(pyridin-3-ylmethyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1'-yl]ethanone;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-(4-methylphenyl)-1-[1-(pyridin-3-ylmethyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1'-yl]ethanone;bis(2,2,2-trifluoroacetic acid) (CID 155864894) is 2-(4-methylphenyl)-1-[1-(pyridin-3-ylmethyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1'-yl]ethanone;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-(4-methylphenyl)-1-[1-(pyridin-3-ylmethyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1'-yl]ethanone;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-(4-methylphenyl)-1-[1-(pyridin-3-ylmethyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1'-yl]ethanone;bis(2,2,2-trifluoroacetic acid) is Cc1ccc(CC(=O)N2CCC3(C2)CN(Cc2cccnc2)c2cccnc23)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 2-(4-methylphenyl)-1-[1-(pyridin-3-ylmethyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1'-yl]ethanone;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is ULVQXKOCCNSNIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O.2C2HF3O2/c1-19-6-8-20(9-7-19)14-23(30)28-13-10-25(17-28)18-29(16-21-4-2-11-26-15-21)22-5-3-12-27-24(22)25;2*3-2(4,5)1(6)7/h2-9,11-12,15H,10,13-14,16-18H2,1H3;2*(H,6,7).

What are the key properties of 2-(4-methylphenyl)-1-[1-(pyridin-3-ylmethyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1'-yl]ethanone;bis(2,2,2-trifluoroacetic acid)?

2-(4-methylphenyl)-1-[1-(pyridin-3-ylmethyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1'-yl]ethanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 626.55 g/mol, XLogP of 4.78, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-methylphenyl)-1-[1-(pyridin-3-ylmethyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1'-yl]ethanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155864894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).