4,4-difluoro-7-methylidene-1-propan-2-yl-3-(trifluoromethyl)-5,6-dihydroindazole;1-propan-2-ylbenzimidazole;3-propan-2-yl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carbaldehyde;3-propan-2-yl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid

C46H57F5N8O3 — CID 158342988

About 4,4-difluoro-7-methylidene-1-propan-2-yl-3-(trifluoromethyl)-5,6-dihydroindazole;1-propan-2-ylbenzimidazole;3-propan-2-yl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carbaldehyde;3-propan-2-yl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid

4,4-difluoro-7-methylidene-1-propan-2-yl-3-(trifluoromethyl)-5,6-dihydroindazole;1-propan-2-ylbenzimidazole;3-propan-2-yl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carbaldehyde;3-propan-2-yl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid (PubChem CID 158342988) has the molecular formula C46H57F5N8O3 and a molecular weight of 865.00 g/mol. Its IUPAC name is 4,4-difluoro-7-methylidene-1-propan-2-yl-3-(trifluoromethyl)-5,6-dihydroindazole;1-propan-2-ylbenzimidazole;3-propan-2-yl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carbaldehyde;3-propan-2-yl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid.

Molecular Properties

• Compound Name: 4,4-difluoro-7-methylidene-1-propan-2-yl-3-(trifluoromethyl)-5,6-dihydroindazole;1-propan-2-ylbenzimidazole;3-propan-2-yl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carbaldehyde;3-propan-2-yl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid
• PubChem CID: 158342988
• Molecular Formula: C46H57F5N8O3
• Molecular Weight: 865.00 g/mol
• Exact Mass: 864.45
• IUPAC Name: 4,4-difluoro-7-methylidene-1-propan-2-yl-3-(trifluoromethyl)-5,6-dihydroindazole;1-propan-2-ylbenzimidazole;3-propan-2-yl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carbaldehyde;3-propan-2-yl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid
• SMILES: C=C1CCC(F)(F)c2c(C(F)(F)F)nn(C(C)C)c21.CC(C)n1cnc2ccccc21.CC(C)n1nc(C(=O)O)c2c1C1CCC2C1.CC(C)n1nc(C=O)c2c1C1CCC2C1
• InChI: InChI=1S/C12H13F5N2.C12H16N2O2.C12H16N2O.C10H12N2/c1-6(2)19-9-7(3)4-5-11(13,14)8(9)10(18-19)12(15,16)17;1-6(2)14-11-8-4-3-7(5-8)9(11)10(13-14)12(15)16;1-7(2)14-12-9-4-3-8(5-9)11(12)10(6-15)13-14;1-8(2)12-7-11-9-5-3-4-6-10(9)12/h6H,3-5H2,1-2H3;6-8H,3-5H2,1-2H3,(H,15,16);6-9H,3-5H2,1-2H3;3-8H,1-2H3
• InChIKey: GRJNVGMKYUOZIK-UHFFFAOYSA-N
• XLogP: 12.17
• TPSA: 125.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	865.00
LogP ≤ 5	12.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-7-methylidene-1-propan-2-yl-3-(trifluoromethyl)-5,6-dihydroindazole;1-propan-2-ylbenzimidazole;3-propan-2-yl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carbaldehyde;3-propan-2-yl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid?

The IUPAC name of 4,4-difluoro-7-methylidene-1-propan-2-yl-3-(trifluoromethyl)-5,6-dihydroindazole;1-propan-2-ylbenzimidazole;3-propan-2-yl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carbaldehyde;3-propan-2-yl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid (CID 158342988) is 4,4-difluoro-7-methylidene-1-propan-2-yl-3-(trifluoromethyl)-5,6-dihydroindazole;1-propan-2-ylbenzimidazole;3-propan-2-yl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carbaldehyde;3-propan-2-yl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid.

What is the SMILES notation for 4,4-difluoro-7-methylidene-1-propan-2-yl-3-(trifluoromethyl)-5,6-dihydroindazole;1-propan-2-ylbenzimidazole;3-propan-2-yl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carbaldehyde;3-propan-2-yl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid?

The canonical SMILES for 4,4-difluoro-7-methylidene-1-propan-2-yl-3-(trifluoromethyl)-5,6-dihydroindazole;1-propan-2-ylbenzimidazole;3-propan-2-yl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carbaldehyde;3-propan-2-yl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid is C=C1CCC(F)(F)c2c(C(F)(F)F)nn(C(C)C)c21.CC(C)n1cnc2ccccc21.CC(C)n1nc(C(=O)O)c2c1C1CCC2C1.CC(C)n1nc(C=O)c2c1C1CCC2C1.

What is the InChIKey of 4,4-difluoro-7-methylidene-1-propan-2-yl-3-(trifluoromethyl)-5,6-dihydroindazole;1-propan-2-ylbenzimidazole;3-propan-2-yl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carbaldehyde;3-propan-2-yl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid?

The InChIKey is GRJNVGMKYUOZIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F5N2.C12H16N2O2.C12H16N2O.C10H12N2/c1-6(2)19-9-7(3)4-5-11(13,14)8(9)10(18-19)12(15,16)17;1-6(2)14-11-8-4-3-7(5-8)9(11)10(13-14)12(15)16;1-7(2)14-12-9-4-3-8(5-9)11(12)10(6-15)13-14;1-8(2)12-7-11-9-5-3-4-6-10(9)12/h6H,3-5H2,1-2H3;6-8H,3-5H2,1-2H3,(H,15,16);6-9H,3-5H2,1-2H3;3-8H,1-2H3.

What are the key properties of 4,4-difluoro-7-methylidene-1-propan-2-yl-3-(trifluoromethyl)-5,6-dihydroindazole;1-propan-2-ylbenzimidazole;3-propan-2-yl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carbaldehyde;3-propan-2-yl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid?

4,4-difluoro-7-methylidene-1-propan-2-yl-3-(trifluoromethyl)-5,6-dihydroindazole;1-propan-2-ylbenzimidazole;3-propan-2-yl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carbaldehyde;3-propan-2-yl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid has a molecular weight of 865.00 g/mol, XLogP of 12.17, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4-difluoro-7-methylidene-1-propan-2-yl-3-(trifluoromethyl)-5,6-dihydroindazole;1-propan-2-ylbenzimidazole;3-propan-2-yl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carbaldehyde;3-propan-2-yl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid is sourced from PubChem (CID 158342988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).