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

C30H27F9N4O7 — CID 155865655

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

(4-methylphenyl)-[1-(pyridin-3-ylmethyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1'-yl]methanone;tris(2,2,2-trifluoroacetic acid) (PubChem CID 155865655) has the molecular formula C30H27F9N4O7 and a molecular weight of 726.55 g/mol. Its IUPAC name is (4-methylphenyl)-[1-(pyridin-3-ylmethyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1'-yl]methanone;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (4-methylphenyl)-[1-(pyridin-3-ylmethyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1'-yl]methanone;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 155865655
• Molecular Formula: C30H27F9N4O7
• Molecular Weight: 726.55 g/mol
• Exact Mass: 726.17
• IUPAC Name: (4-methylphenyl)-[1-(pyridin-3-ylmethyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1'-yl]methanone;tris(2,2,2-trifluoroacetic acid)
• SMILES: Cc1ccc(C(=O)N2CCC3(C2)CN(Cc2cccnc2)c2cccnc23)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H24N4O.3C2HF3O2/c1-18-6-8-20(9-7-18)23(29)27-13-10-24(16-27)17-28(15-19-4-2-11-25-14-19)21-5-3-12-26-22(21)24;3*3-2(4,5)1(6)7/h2-9,11-12,14H,10,13,15-17H2,1H3;3*(H,6,7)
• InChIKey: OFMGSMGQWBHEMU-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 161.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.55
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (4-methylphenyl)-[1-(pyridin-3-ylmethyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1'-yl]methanone;tris(2,2,2-trifluoroacetic acid) (CID 155865655) is (4-methylphenyl)-[1-(pyridin-3-ylmethyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1'-yl]methanone;tris(2,2,2-trifluoroacetic acid).

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

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

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

The InChIKey is OFMGSMGQWBHEMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O.3C2HF3O2/c1-18-6-8-20(9-7-18)23(29)27-13-10-24(16-27)17-28(15-19-4-2-11-25-14-19)21-5-3-12-26-22(21)24;3*3-2(4,5)1(6)7/h2-9,11-12,14H,10,13,15-17H2,1H3;3*(H,6,7).

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

(4-methylphenyl)-[1-(pyridin-3-ylmethyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1'-yl]methanone;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 726.55 g/mol, XLogP of 5.49, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methylphenyl)-[1-(pyridin-3-ylmethyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1'-yl]methanone;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155865655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).