1-[2-[1'-(2,2-dimethylpropyl)spiro[2H-pyrrolo[2,3-c]pyridine-3,4'-piperidine]-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea;2,2,2-trifluoroacetic acid

C32H35F6N5O4 — CID 72737429

About 1-[2-[1'-(2,2-dimethylpropyl)spiro[2H-pyrrolo[2,3-c]pyridine-3,4'-piperidine]-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea;2,2,2-trifluoroacetic acid

1-[2-[1'-(2,2-dimethylpropyl)spiro[2H-pyrrolo[2,3-c]pyridine-3,4'-piperidine]-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea;2,2,2-trifluoroacetic acid (PubChem CID 72737429) has the molecular formula C32H35F6N5O4 and a molecular weight of 667.65 g/mol. Its IUPAC name is 1-[2-[1'-(2,2-dimethylpropyl)spiro[2H-pyrrolo[2,3-c]pyridine-3,4'-piperidine]-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-[2-[1'-(2,2-dimethylpropyl)spiro[2H-pyrrolo[2,3-c]pyridine-3,4'-piperidine]-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea;2,2,2-trifluoroacetic acid
• PubChem CID: 72737429
• Molecular Formula: C32H35F6N5O4
• Molecular Weight: 667.65 g/mol
• Exact Mass: 667.26
• IUPAC Name: 1-[2-[1'-(2,2-dimethylpropyl)spiro[2H-pyrrolo[2,3-c]pyridine-3,4'-piperidine]-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea;2,2,2-trifluoroacetic acid
• SMILES: CC(C)(C)CN1CCC2(CC1)CN(c1ccccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1)c1cnccc12.O=C(O)C(F)(F)F
• InChI: InChI=1S/C30H34F3N5O2.C2HF3O2/c1-28(2,3)19-37-16-13-29(14-17-37)20-38(26-18-34-15-12-23(26)29)25-7-5-4-6-24(25)36-27(39)35-21-8-10-22(11-9-21)40-30(31,32)33;3-2(4,5)1(6)7/h4-12,15,18H,13-14,16-17,19-20H2,1-3H3,(H2,35,36,39);(H,6,7)
• InChIKey: ZAAWNLUVYTWRPU-UHFFFAOYSA-N
• XLogP: 7.79
• TPSA: 107.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.65
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-[1'-(2,2-dimethylpropyl)spiro[2H-pyrrolo[2,3-c]pyridine-3,4'-piperidine]-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-[2-[1'-(2,2-dimethylpropyl)spiro[2H-pyrrolo[2,3-c]pyridine-3,4'-piperidine]-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea;2,2,2-trifluoroacetic acid (CID 72737429) is 1-[2-[1'-(2,2-dimethylpropyl)spiro[2H-pyrrolo[2,3-c]pyridine-3,4'-piperidine]-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1-[2-[1'-(2,2-dimethylpropyl)spiro[2H-pyrrolo[2,3-c]pyridine-3,4'-piperidine]-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-[2-[1'-(2,2-dimethylpropyl)spiro[2H-pyrrolo[2,3-c]pyridine-3,4'-piperidine]-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea;2,2,2-trifluoroacetic acid is CC(C)(C)CN1CCC2(CC1)CN(c1ccccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1)c1cnccc12.O=C(O)C(F)(F)F.

What is the InChIKey of 1-[2-[1'-(2,2-dimethylpropyl)spiro[2H-pyrrolo[2,3-c]pyridine-3,4'-piperidine]-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea;2,2,2-trifluoroacetic acid?

The InChIKey is ZAAWNLUVYTWRPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F3N5O2.C2HF3O2/c1-28(2,3)19-37-16-13-29(14-17-37)20-38(26-18-34-15-12-23(26)29)25-7-5-4-6-24(25)36-27(39)35-21-8-10-22(11-9-21)40-30(31,32)33;3-2(4,5)1(6)7/h4-12,15,18H,13-14,16-17,19-20H2,1-3H3,(H2,35,36,39);(H,6,7).

What are the key properties of 1-[2-[1'-(2,2-dimethylpropyl)spiro[2H-pyrrolo[2,3-c]pyridine-3,4'-piperidine]-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea;2,2,2-trifluoroacetic acid?

1-[2-[1'-(2,2-dimethylpropyl)spiro[2H-pyrrolo[2,3-c]pyridine-3,4'-piperidine]-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea;2,2,2-trifluoroacetic acid has a molecular weight of 667.65 g/mol, XLogP of 7.79, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[1'-(2,2-dimethylpropyl)spiro[2H-pyrrolo[2,3-c]pyridine-3,4'-piperidine]-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 72737429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).