4-[2-(2,6-diethylphenyl)-6,6-dimethyl-4,5-dihydrocyclopenta[c]pyrazol-3-yl]-7-fluoro-1H-indole;bis(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);methane;3,3,3-trifluoro-2,2-dimethylpropanoyl chloride;hydrochloride — IUPAC name, SMILES, InChIKey & properties

Name: 4-[2-(2,6-diethylphenyl)-6,6-dimethyl-4,5-dihydrocyclopenta[c]pyrazol-3-yl]-7-fluoro-1H-indole;bis(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);methane;3,3,3-trifluoro-2,2-dimethylpropanoyl chloride;hydrochloride — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 4-[2-(2,6-diethylphenyl)-6,6-dimethyl-4,5-dihydrocyclopenta[c]pyrazol-3-yl]-7-fluoro-1H-indole;bis(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);methane;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;bis(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);methane;3,3,3-trifluoro-2,2-dimethylpropanoyl chloride;hydrochloride (PubChem CID 159775212) has the molecular formula C92H103Cl2F12N11O3 and a molecular weight of 1709.79 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;bis(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);methane;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;bis(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);methane;3,3,3-trifluoro-2,2-dimethylpropanoyl chloride;hydrochloride
PubChem CID	159775212
Molecular Formula	C92H103Cl2F12N11O3
Molecular Weight	1709.79 g/mol
Exact Mass	1707.74
IUPAC Name	4-[2-(2,6-diethylphenyl)-6,6-dimethyl-4,5-dihydrocyclopenta[c]pyrazol-3-yl]-7-fluoro-1H-indole;bis(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);methane;3,3,3-trifluoro-2,2-dimethylpropanoyl chloride;hydrochloride
SMILES	C.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(C(=O)C(C)(C)C(F)(F)F)C2(C)C.Cl
InChI	InChI=1S/2C30H32F4N4O.C26H28FN3.C5H6ClF3O.CH4.ClH/c21-7-17-10-9-11-18(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;1-5-16-8-7-9-17(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;;/h29-15,35H,7-8,16H2,1-6H3;7-11,13,15,28H,5-6,12,14H2,1-4H3;1-2H3;1H4;1H
InChIKey	DFTFWCIDKVWUIA-UHFFFAOYSA-N
XLogP	24.81
TPSA	158.52 Å²
H-Bond Donors	3
H-Bond Acceptors	9
Rotatable Bonds	15
Heavy Atoms	120
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1709.79
LogP ≤ 5	24.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Analyze 4-[2-(2,6-diethylphenyl)-6,6-dimethyl-4,5-dihydrocyclopenta[c]pyrazol-3-yl]-7-fluoro-1H-indole;bis(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);methane;3,3,3-trifluoro-2,2-dimethylpropanoyl chloride;hydrochloride with MolForge

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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;bis(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);methane;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;bis(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);methane;3,3,3-trifluoro-2,2-dimethylpropanoyl chloride;hydrochloride (CID 159775212) is 4-[2-(2,6-diethylphenyl)-6,6-dimethyl-4,5-dihydrocyclopenta[c]pyrazol-3-yl]-7-fluoro-1H-indole;bis(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);methane;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;bis(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);methane;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;bis(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);methane;3,3,3-trifluoro-2,2-dimethylpropanoyl chloride;hydrochloride is C.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(C(=O)C(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;bis(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);methane;3,3,3-trifluoro-2,2-dimethylpropanoyl chloride;hydrochloride?

The InChIKey is DFTFWCIDKVWUIA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C30H32F4N4O.C26H28FN3.C5H6ClF3O.CH4.ClH/c2*1-7-17-10-9-11-18(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;1-5-16-8-7-9-17(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;;/h2*9-15,35H,7-8,16H2,1-6H3;7-11,13,15,28H,5-6,12,14H2,1-4H3;1-2H3;1H4;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;bis(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);methane;3,3,3-trifluoro-2,2-dimethylpropanoyl chloride;hydrochloride?

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;bis(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);methane;3,3,3-trifluoro-2,2-dimethylpropanoyl chloride;hydrochloride is sourced from PubChem (CID 159775212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).