4-[4-[[4,4-dimethyl-2-[5-methyl-5-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzaldehyde

C36H39F3N4O2 — CID 139553503

About 4-[4-[[4,4-dimethyl-2-[5-methyl-5-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzaldehyde

4-[4-[[4,4-dimethyl-2-[5-methyl-5-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzaldehyde (PubChem CID 139553503) has the molecular formula C36H39F3N4O2 and a molecular weight of 616.73 g/mol. Its IUPAC name is 4-[4-[[4,4-dimethyl-2-[5-methyl-5-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzaldehyde.

Molecular Properties

• Compound Name: 4-[4-[[4,4-dimethyl-2-[5-methyl-5-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzaldehyde
• PubChem CID: 139553503
• Molecular Formula: C36H39F3N4O2
• Molecular Weight: 616.73 g/mol
• Exact Mass: 616.30
• IUPAC Name: 4-[4-[[4,4-dimethyl-2-[5-methyl-5-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzaldehyde
• SMILES: CC1(C)CCC(CN2CCN(c3ccc(C=O)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(C2=CC=CC(C)(C(F)(F)F)C=C2)C1
• InChI: InChI=1S/C36H39F3N4O2/c1-34(2)12-8-27(31(21-34)25-5-4-11-35(3,13-9-25)36(37,38)39)23-42-15-17-43(18-16-42)29-7-6-28(24-44)32(20-29)45-30-19-26-10-14-40-33(26)41-22-30/h4-7,9-11,13-14,19-20,22,24H,8,12,15-18,21,23H2,1-3H3,(H,40,41)
• InChIKey: HRENUMPJLXQQQL-UHFFFAOYSA-N
• XLogP: 8.42
• TPSA: 61.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.73
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4,4-dimethyl-2-[5-methyl-5-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzaldehyde?

The IUPAC name of 4-[4-[[4,4-dimethyl-2-[5-methyl-5-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzaldehyde (CID 139553503) is 4-[4-[[4,4-dimethyl-2-[5-methyl-5-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzaldehyde.

What is the SMILES notation for 4-[4-[[4,4-dimethyl-2-[5-methyl-5-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzaldehyde?

The canonical SMILES for 4-[4-[[4,4-dimethyl-2-[5-methyl-5-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzaldehyde is CC1(C)CCC(CN2CCN(c3ccc(C=O)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(C2=CC=CC(C)(C(F)(F)F)C=C2)C1.

What is the InChIKey of 4-[4-[[4,4-dimethyl-2-[5-methyl-5-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzaldehyde?

The InChIKey is HRENUMPJLXQQQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39F3N4O2/c1-34(2)12-8-27(31(21-34)25-5-4-11-35(3,13-9-25)36(37,38)39)23-42-15-17-43(18-16-42)29-7-6-28(24-44)32(20-29)45-30-19-26-10-14-40-33(26)41-22-30/h4-7,9-11,13-14,19-20,22,24H,8,12,15-18,21,23H2,1-3H3,(H,40,41).

What are the key properties of 4-[4-[[4,4-dimethyl-2-[5-methyl-5-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzaldehyde?

4-[4-[[4,4-dimethyl-2-[5-methyl-5-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzaldehyde has a molecular weight of 616.73 g/mol, XLogP of 8.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[4,4-dimethyl-2-[5-methyl-5-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzaldehyde is sourced from PubChem (CID 139553503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).