4-[2-(2,6-diethylphenyl)-6,6-dimethyl-4,5-dihydrocyclopenta[c]pyrazol-3-yl]-7-fluoro-1H-indole;4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-(3,3,3-trifluoro-2,2-dimethylpropyl)-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoro-1H-indole;1-[2-(2,6-diethylphenyl)-3-(7-fluoro-1H-indol-4-yl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-5-yl]-3,3,3-trifluoro-2,2-dimethylpropan-1-one;3,3,3-trifluoro-2,2-dimethylpropanoyl chloride;hydrochloride

C₉₁H₁₀₁Cl₂F₁₂N₁₁O₂ — CID 158005889

About 4-[2-(2,6-diethylphenyl)-6,6-dimethyl-4,5-dihydrocyclopenta[c]pyrazol-3-yl]-7-fluoro-1H-indole;4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-(3,3,3-trifluoro-2,2-dimethylpropyl)-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoro-1H-indole;1-[2-(2,6-diethylphenyl)-3-(7-fluoro-1H-indol-4-yl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-5-yl]-3,3,3-trifluoro-2,2-dimethylpropan-1-one;3,3,3-trifluoro-2,2-dimethylpropanoyl chloride;hydrochloride

4-[2-(2,6-diethylphenyl)-6,6-dimethyl-4,5-dihydrocyclopenta[c]pyrazol-3-yl]-7-fluoro-1H-indole;4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-(3,3,3-trifluoro-2,2-dimethylpropyl)-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoro-1H-indole;1-[2-(2,6-diethylphenyl)-3-(7-fluoro-1H-indol-4-yl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-5-yl]-3,3,3-trifluoro-2,2-dimethylpropan-1-one;3,3,3-trifluoro-2,2-dimethylpropanoyl chloride;hydrochloride (PubChem CID 158005889) has the molecular formula C₉₁H₁₀₁Cl₂F₁₂N₁₁O₂ and a molecular weight of 1679.77 g/mol. Its IUPAC name is 4-[2-(2,6-diethylphenyl)-6,6-dimethyl-4,5-dihydrocyclopenta[c]pyrazol-3-yl]-7-fluoro-1H-indole;4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-(3,3,3-trifluoro-2,2-dimethylpropyl)-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoro-1H-indole;1-[2-(2,6-diethylphenyl)-3-(7-fluoro-1H-indol-4-yl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-5-yl]-3,3,3-trifluoro-2,2-dimethylpropan-1-one;3,3,3-trifluoro-2,2-dimethylpropanoyl chloride;hydrochloride.

Molecular Properties

• Compound Name: 4-[2-(2,6-diethylphenyl)-6,6-dimethyl-4,5-dihydrocyclopenta[c]pyrazol-3-yl]-7-fluoro-1H-indole;4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-(3,3,3-trifluoro-2,2-dimethylpropyl)-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoro-1H-indole;1-[2-(2,6-diethylphenyl)-3-(7-fluoro-1H-indol-4-yl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-5-yl]-3,3,3-trifluoro-2,2-dimethylpropan-1-one;3,3,3-trifluoro-2,2-dimethylpropanoyl chloride;hydrochloride
• PubChem CID: 158005889
• Molecular Formula: C₉₁H₁₀₁Cl₂F₁₂N₁₁O₂
• Molecular Weight: 1679.77 g/mol
• Exact Mass: 1677.73
• IUPAC Name: 4-[2-(2,6-diethylphenyl)-6,6-dimethyl-4,5-dihydrocyclopenta[c]pyrazol-3-yl]-7-fluoro-1H-indole;4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-(3,3,3-trifluoro-2,2-dimethylpropyl)-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoro-1H-indole;1-[2-(2,6-diethylphenyl)-3-(7-fluoro-1H-indol-4-yl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-5-yl]-3,3,3-trifluoro-2,2-dimethylpropan-1-one;3,3,3-trifluoro-2,2-dimethylpropanoyl chloride;hydrochloride
• SMILES: CC(C)(C(=O)Cl)C(F)(F)F.CCc1cccc(CC)c1-n1nc2c(c1-c1ccc(F)c3[nH]ccc13)CCC2(C)C.CCc1cccc(CC)c1-n1nc2c(c1-c1ccc(F)c3[nH]ccc13)CN(C(=O)C(C)(C)C(F)(F)F)C2(C)C.CCc1cccc(CC)c1-n1nc2c(c1-c1ccc(F)c3[nH]ccc13)CN(CC(C)(C)C(F)(F)F)C2(C)C.Cl
• InChI: InChI=1S/C30H32F4N4O.C30H34F4N4.C26H28FN3.C5H6ClF3O.ClH/c1-7-17-10-9-11-18(8-2)24(17)38-25(20-12-13-22(31)23-19(20)14-15-35-23)21-16-37(29(5,6)26(21)36-38)27(39)28(3,4)30(32,33)34;1-7-18-10-9-11-19(8-2)25(18)38-26(21-12-13-23(31)24-20(21)14-15-35-24)22-16-37(29(5,6)27(22)36-38)17-28(3,4)30(32,33)34;1-5-16-8-7-9-17(6-2)23(16)30-24(20-12-14-26(3,4)25(20)29-30)19-10-11-21(27)22-18(19)13-15-28-22;1-4(2,3(6)10)5(7,8)9;/h9-15,35H,7-8,16H2,1-6H3;9-15,35H,7-8,16-17H2,1-6H3;7-11,13,15,28H,5-6,12,14H2,1-4H3;1-2H3;1H
• InChIKey: WMZVIHFLTRNJDL-UHFFFAOYSA-N
• XLogP: 24.64
• TPSA: 141.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1679.77
LogP ≤ 5	24.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,6-diethylphenyl)-6,6-dimethyl-4,5-dihydrocyclopenta[c]pyrazol-3-yl]-7-fluoro-1H-indole;4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-(3,3,3-trifluoro-2,2-dimethylpropyl)-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoro-1H-indole;1-[2-(2,6-diethylphenyl)-3-(7-fluoro-1H-indol-4-yl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-5-yl]-3,3,3-trifluoro-2,2-dimethylpropan-1-one;3,3,3-trifluoro-2,2-dimethylpropanoyl chloride;hydrochloride?

The IUPAC name of 4-[2-(2,6-diethylphenyl)-6,6-dimethyl-4,5-dihydrocyclopenta[c]pyrazol-3-yl]-7-fluoro-1H-indole;4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-(3,3,3-trifluoro-2,2-dimethylpropyl)-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoro-1H-indole;1-[2-(2,6-diethylphenyl)-3-(7-fluoro-1H-indol-4-yl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-5-yl]-3,3,3-trifluoro-2,2-dimethylpropan-1-one;3,3,3-trifluoro-2,2-dimethylpropanoyl chloride;hydrochloride (CID 158005889) is 4-[2-(2,6-diethylphenyl)-6,6-dimethyl-4,5-dihydrocyclopenta[c]pyrazol-3-yl]-7-fluoro-1H-indole;4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-(3,3,3-trifluoro-2,2-dimethylpropyl)-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoro-1H-indole;1-[2-(2,6-diethylphenyl)-3-(7-fluoro-1H-indol-4-yl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-5-yl]-3,3,3-trifluoro-2,2-dimethylpropan-1-one;3,3,3-trifluoro-2,2-dimethylpropanoyl chloride;hydrochloride.

What is the SMILES notation for 4-[2-(2,6-diethylphenyl)-6,6-dimethyl-4,5-dihydrocyclopenta[c]pyrazol-3-yl]-7-fluoro-1H-indole;4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-(3,3,3-trifluoro-2,2-dimethylpropyl)-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoro-1H-indole;1-[2-(2,6-diethylphenyl)-3-(7-fluoro-1H-indol-4-yl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-5-yl]-3,3,3-trifluoro-2,2-dimethylpropan-1-one;3,3,3-trifluoro-2,2-dimethylpropanoyl chloride;hydrochloride?

The canonical SMILES for 4-[2-(2,6-diethylphenyl)-6,6-dimethyl-4,5-dihydrocyclopenta[c]pyrazol-3-yl]-7-fluoro-1H-indole;4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-(3,3,3-trifluoro-2,2-dimethylpropyl)-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoro-1H-indole;1-[2-(2,6-diethylphenyl)-3-(7-fluoro-1H-indol-4-yl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-5-yl]-3,3,3-trifluoro-2,2-dimethylpropan-1-one;3,3,3-trifluoro-2,2-dimethylpropanoyl chloride;hydrochloride is CC(C)(C(=O)Cl)C(F)(F)F.CCc1cccc(CC)c1-n1nc2c(c1-c1ccc(F)c3[nH]ccc13)CCC2(C)C.CCc1cccc(CC)c1-n1nc2c(c1-c1ccc(F)c3[nH]ccc13)CN(C(=O)C(C)(C)C(F)(F)F)C2(C)C.CCc1cccc(CC)c1-n1nc2c(c1-c1ccc(F)c3[nH]ccc13)CN(CC(C)(C)C(F)(F)F)C2(C)C.Cl.

What is the InChIKey of 4-[2-(2,6-diethylphenyl)-6,6-dimethyl-4,5-dihydrocyclopenta[c]pyrazol-3-yl]-7-fluoro-1H-indole;4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-(3,3,3-trifluoro-2,2-dimethylpropyl)-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoro-1H-indole;1-[2-(2,6-diethylphenyl)-3-(7-fluoro-1H-indol-4-yl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-5-yl]-3,3,3-trifluoro-2,2-dimethylpropan-1-one;3,3,3-trifluoro-2,2-dimethylpropanoyl chloride;hydrochloride?

The InChIKey is WMZVIHFLTRNJDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F4N4O.C30H34F4N4.C26H28FN3.C5H6ClF3O.ClH/c1-7-17-10-9-11-18(8-2)24(17)38-25(20-12-13-22(31)23-19(20)14-15-35-23)21-16-37(29(5,6)26(21)36-38)27(39)28(3,4)30(32,33)34;1-7-18-10-9-11-19(8-2)25(18)38-26(21-12-13-23(31)24-20(21)14-15-35-24)22-16-37(29(5,6)27(22)36-38)17-28(3,4)30(32,33)34;1-5-16-8-7-9-17(6-2)23(16)30-24(20-12-14-26(3,4)25(20)29-30)19-10-11-21(27)22-18(19)13-15-28-22;1-4(2,3(6)10)5(7,8)9;/h9-15,35H,7-8,16H2,1-6H3;9-15,35H,7-8,16-17H2,1-6H3;7-11,13,15,28H,5-6,12,14H2,1-4H3;1-2H3;1H.

What are the key properties of 4-[2-(2,6-diethylphenyl)-6,6-dimethyl-4,5-dihydrocyclopenta[c]pyrazol-3-yl]-7-fluoro-1H-indole;4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-(3,3,3-trifluoro-2,2-dimethylpropyl)-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoro-1H-indole;1-[2-(2,6-diethylphenyl)-3-(7-fluoro-1H-indol-4-yl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-5-yl]-3,3,3-trifluoro-2,2-dimethylpropan-1-one;3,3,3-trifluoro-2,2-dimethylpropanoyl chloride;hydrochloride?

4-[2-(2,6-diethylphenyl)-6,6-dimethyl-4,5-dihydrocyclopenta[c]pyrazol-3-yl]-7-fluoro-1H-indole;4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-(3,3,3-trifluoro-2,2-dimethylpropyl)-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoro-1H-indole;1-[2-(2,6-diethylphenyl)-3-(7-fluoro-1H-indol-4-yl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-5-yl]-3,3,3-trifluoro-2,2-dimethylpropan-1-one;3,3,3-trifluoro-2,2-dimethylpropanoyl chloride;hydrochloride has a molecular weight of 1679.77 g/mol, XLogP of 24.64, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(2,6-diethylphenyl)-6,6-dimethyl-4,5-dihydrocyclopenta[c]pyrazol-3-yl]-7-fluoro-1H-indole;4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-(3,3,3-trifluoro-2,2-dimethylpropyl)-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoro-1H-indole;1-[2-(2,6-diethylphenyl)-3-(7-fluoro-1H-indol-4-yl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-5-yl]-3,3,3-trifluoro-2,2-dimethylpropan-1-one;3,3,3-trifluoro-2,2-dimethylpropanoyl chloride;hydrochloride is sourced from PubChem (CID 158005889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158005889 — identifiers, structure, computed properties (public domain)

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