1-(cyclopropanecarbonyl)-1'-[2-(2-methylcyclohexen-1-yl)iminopropyl]spiro[azetidine-3,3'-pyrrolo[2,3-c]pyridine]-2'-one;1,1,1-trifluoropentane

C28H37F3N4O2 — CID 144858620

About 1-(cyclopropanecarbonyl)-1'-[2-(2-methylcyclohexen-1-yl)iminopropyl]spiro[azetidine-3,3'-pyrrolo[2,3-c]pyridine]-2'-one;1,1,1-trifluoropentane

1-(cyclopropanecarbonyl)-1'-[2-(2-methylcyclohexen-1-yl)iminopropyl]spiro[azetidine-3,3'-pyrrolo[2,3-c]pyridine]-2'-one;1,1,1-trifluoropentane (PubChem CID 144858620) has the molecular formula C28H37F3N4O2 and a molecular weight of 518.62 g/mol. Its IUPAC name is 1-(cyclopropanecarbonyl)-1'-[2-(2-methylcyclohexen-1-yl)iminopropyl]spiro[azetidine-3,3'-pyrrolo[2,3-c]pyridine]-2'-one;1,1,1-trifluoropentane.

Molecular Properties

• Compound Name: 1-(cyclopropanecarbonyl)-1'-[2-(2-methylcyclohexen-1-yl)iminopropyl]spiro[azetidine-3,3'-pyrrolo[2,3-c]pyridine]-2'-one;1,1,1-trifluoropentane
• PubChem CID: 144858620
• Molecular Formula: C28H37F3N4O2
• Molecular Weight: 518.62 g/mol
• Exact Mass: 518.29
• IUPAC Name: 1-(cyclopropanecarbonyl)-1'-[2-(2-methylcyclohexen-1-yl)iminopropyl]spiro[azetidine-3,3'-pyrrolo[2,3-c]pyridine]-2'-one;1,1,1-trifluoropentane
• SMILES: CC1=C(/N=C(\C)CN2C(=O)C3(CN(C(=O)C4CC4)C3)c3ccncc32)CCCC1.CCCCC(F)(F)F
• InChI: InChI=1S/C23H28N4O2.C5H9F3/c1-15-5-3-4-6-19(15)25-16(2)12-27-20-11-24-10-9-18(20)23(22(27)29)13-26(14-23)21(28)17-7-8-17;1-2-3-4-5(6,7)8/h9-11,17H,3-8,12-14H2,1-2H3;2-4H2,1H3/b25-16+
• InChIKey: ZHIQGDYHMAUVQC-SRTPWMEPSA-N
• XLogP: 5.97
• TPSA: 65.87 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.62
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropanecarbonyl)-1'-[2-(2-methylcyclohexen-1-yl)iminopropyl]spiro[azetidine-3,3'-pyrrolo[2,3-c]pyridine]-2'-one;1,1,1-trifluoropentane?

The IUPAC name of 1-(cyclopropanecarbonyl)-1'-[2-(2-methylcyclohexen-1-yl)iminopropyl]spiro[azetidine-3,3'-pyrrolo[2,3-c]pyridine]-2'-one;1,1,1-trifluoropentane (CID 144858620) is 1-(cyclopropanecarbonyl)-1'-[2-(2-methylcyclohexen-1-yl)iminopropyl]spiro[azetidine-3,3'-pyrrolo[2,3-c]pyridine]-2'-one;1,1,1-trifluoropentane.

What is the SMILES notation for 1-(cyclopropanecarbonyl)-1'-[2-(2-methylcyclohexen-1-yl)iminopropyl]spiro[azetidine-3,3'-pyrrolo[2,3-c]pyridine]-2'-one;1,1,1-trifluoropentane?

The canonical SMILES for 1-(cyclopropanecarbonyl)-1'-[2-(2-methylcyclohexen-1-yl)iminopropyl]spiro[azetidine-3,3'-pyrrolo[2,3-c]pyridine]-2'-one;1,1,1-trifluoropentane is CC1=C(/N=C(\C)CN2C(=O)C3(CN(C(=O)C4CC4)C3)c3ccncc32)CCCC1.CCCCC(F)(F)F.

What is the InChIKey of 1-(cyclopropanecarbonyl)-1'-[2-(2-methylcyclohexen-1-yl)iminopropyl]spiro[azetidine-3,3'-pyrrolo[2,3-c]pyridine]-2'-one;1,1,1-trifluoropentane?

The InChIKey is ZHIQGDYHMAUVQC-SRTPWMEPSA-N. The full InChI is InChI=1S/C23H28N4O2.C5H9F3/c1-15-5-3-4-6-19(15)25-16(2)12-27-20-11-24-10-9-18(20)23(22(27)29)13-26(14-23)21(28)17-7-8-17;1-2-3-4-5(6,7)8/h9-11,17H,3-8,12-14H2,1-2H3;2-4H2,1H3/b25-16+;.

What are the key properties of 1-(cyclopropanecarbonyl)-1'-[2-(2-methylcyclohexen-1-yl)iminopropyl]spiro[azetidine-3,3'-pyrrolo[2,3-c]pyridine]-2'-one;1,1,1-trifluoropentane?

1-(cyclopropanecarbonyl)-1'-[2-(2-methylcyclohexen-1-yl)iminopropyl]spiro[azetidine-3,3'-pyrrolo[2,3-c]pyridine]-2'-one;1,1,1-trifluoropentane has a molecular weight of 518.62 g/mol, XLogP of 5.97, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(cyclopropanecarbonyl)-1'-[2-(2-methylcyclohexen-1-yl)iminopropyl]spiro[azetidine-3,3'-pyrrolo[2,3-c]pyridine]-2'-one;1,1,1-trifluoropentane is sourced from PubChem (CID 144858620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).