3-[4-[5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorophenyl]propanal;ethane

C30H34Cl2FN3O2 — CID 142545470

About 3-[4-[5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorophenyl]propanal;ethane

3-[4-[5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorophenyl]propanal;ethane (PubChem CID 142545470) has the molecular formula C30H34Cl2FN3O2 and a molecular weight of 558.53 g/mol. Its IUPAC name is 3-[4-[5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorophenyl]propanal;ethane.

Molecular Properties

• Compound Name: 3-[4-[5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorophenyl]propanal;ethane
• PubChem CID: 142545470
• Molecular Formula: C30H34Cl2FN3O2
• Molecular Weight: 558.53 g/mol
• Exact Mass: 557.20
• IUPAC Name: 3-[4-[5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorophenyl]propanal;ethane
• SMILES: CC.O=CCCc1ccc(N2CC3CC2CC3OCc2c(C3CC3)cnn2-c2c(Cl)cccc2Cl)cc1F
• InChI: InChI=1S/C28H28Cl2FN3O2.C2H6/c29-23-4-1-5-24(30)28(23)34-26(22(14-32-34)17-6-7-17)16-36-27-13-21-11-19(27)15-33(21)20-9-8-18(3-2-10-35)25(31)12-20;1-2/h1,4-5,8-10,12,14,17,19,21,27H,2-3,6-7,11,13,15-16H2;1-2H3
• InChIKey: MVHMVQBDEHVIDD-UHFFFAOYSA-N
• XLogP: 7.54
• TPSA: 47.36 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.53
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	0
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 3-[4-[5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorophenyl]propanal;ethane?

The IUPAC name of 3-[4-[5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorophenyl]propanal;ethane (CID 142545470) is 3-[4-[5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorophenyl]propanal;ethane.

What is the SMILES notation for 3-[4-[5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorophenyl]propanal;ethane?

The canonical SMILES for 3-[4-[5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorophenyl]propanal;ethane is CC.O=CCCc1ccc(N2CC3CC2CC3OCc2c(C3CC3)cnn2-c2c(Cl)cccc2Cl)cc1F.

What is the InChIKey of 3-[4-[5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorophenyl]propanal;ethane?

The InChIKey is MVHMVQBDEHVIDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28Cl2FN3O2.C2H6/c29-23-4-1-5-24(30)28(23)34-26(22(14-32-34)17-6-7-17)16-36-27-13-21-11-19(27)15-33(21)20-9-8-18(3-2-10-35)25(31)12-20;1-2/h1,4-5,8-10,12,14,17,19,21,27H,2-3,6-7,11,13,15-16H2;1-2H3.

What are the key properties of 3-[4-[5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorophenyl]propanal;ethane?

3-[4-[5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorophenyl]propanal;ethane has a molecular weight of 558.53 g/mol, XLogP of 7.54, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[5-[[4-cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorophenyl]propanal;ethane is sourced from PubChem (CID 142545470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).