4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-1H-indole-7-carboxylic acid

C35H35F3N4O2 — CID 158638785

IUPAC4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-1H-indole-7-carboxylic acid
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1ccc(C(=O)O)c3[nH]ccc13)CN(Cc1ccc(C(F)(F)F)cc1C)C2(C)C
InChIInChI=1S/C35H35F3N4O2/c1-6-21-9-8-10-22(7-2)30(21)42-31(26-13-14-27(33(43)44)29-25(26)15-16-39-29)28-19-41(34(4,5)32(28)40-42)18-23-11-12-24(17-20(23)3)35(36,37)38/h8-17,39H,6-7,18-19H2,1-5H3,(H,43,44)
InChIKeyIACNGKGUVFDMII-UHFFFAOYSA-N
MW600.69 g/mol
LogP8.42
Rot. Bonds7

About 4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-1H-indole-7-carboxylic acid

4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-1H-indole-7-carboxylic acid (PubChem CID 158638785) has the molecular formula C35H35F3N4O2 and a molecular weight of 600.69 g/mol. Its IUPAC name is 4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-1H-indole-7-carboxylic acid.

Molecular Properties

Compound Name4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-1H-indole-7-carboxylic acid
PubChem CID158638785
Molecular FormulaC35H35F3N4O2
Molecular Weight600.69 g/mol
Exact Mass600.27
IUPAC Name4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-1H-indole-7-carboxylic acid
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1ccc(C(=O)O)c3[nH]ccc13)CN(Cc1ccc(C(F)(F)F)cc1C)C2(C)C
InChIInChI=1S/C35H35F3N4O2/c1-6-21-9-8-10-22(7-2)30(21)42-31(26-13-14-27(33(43)44)29-25(26)15-16-39-29)28-19-41(34(4,5)32(28)40-42)18-23-11-12-24(17-20(23)3)35(36,37)38/h8-17,39H,6-7,18-19H2,1-5H3,(H,43,44)
InChIKeyIACNGKGUVFDMII-UHFFFAOYSA-N
XLogP8.42
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.69
LogP ≤ 58.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-1H-indole-7-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US8785489, 4-{[({1-methyl-5-[2-(1-methyl-1H-pyrazol-4-yl)-1H-indol-5-yl]-1H-pyrazol-3-yl}carbonyl)amino]methyl}benzoic acid
CID 45377007
US9567339, Example M.1.1
CID 86763016
US9567339, Example A.15.1
CID 117773874
[4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-1H-indol-7-yl]methanol
CID 137351984
4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-1H-indole-7-carboxylic acid
CID 149463151
US9758517, Example 4
CID 136953114
US11414384, Example 138 Isomer 1
CID 156115003
6-cyano-2-[2-[3-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-4-ethylphenyl]propan-2-yl]-1H-indole-3-carboxylic acid
CID 127037291
3-fluoro-5-[[6-(2-methyl-1H-indazol-6-yl)indol-1-yl]methyl]benzoic acid
CID 146000638
2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-(5-fluoro-1H-indol-3-yl)methylideneamino]carbamoyl]benzoic acid
CID 136504126
2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-(6-fluoro-1H-indol-3-yl)methylideneamino]carbamoyl]benzoic acid
CID 136504128
4-[(3R,4S)-4-[(5,7-dimethyl-1H-indol-4-yl)methyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzoic acid
CID 169209622

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-1H-indole-7-carboxylic acid?
The IUPAC name of 4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-1H-indole-7-carboxylic acid (CID 158638785) is 4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-1H-indole-7-carboxylic acid.
What is the SMILES notation for 4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-1H-indole-7-carboxylic acid?
The canonical SMILES for 4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-1H-indole-7-carboxylic acid is CCc1cccc(CC)c1-n1nc2c(c1-c1ccc(C(=O)O)c3[nH]ccc13)CN(Cc1ccc(C(F)(F)F)cc1C)C2(C)C.
What is the InChIKey of 4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-1H-indole-7-carboxylic acid?
The InChIKey is IACNGKGUVFDMII-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35F3N4O2/c1-6-21-9-8-10-22(7-2)30(21)42-31(26-13-14-27(33(43)44)29-25(26)15-16-39-29)28-19-41(34(4,5)32(28)40-42)18-23-11-12-24(17-20(23)3)35(36,37)38/h8-17,39H,6-7,18-19H2,1-5H3,(H,43,44).
What are the key properties of 4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-1H-indole-7-carboxylic acid?
4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-1H-indole-7-carboxylic acid has a molecular weight of 600.69 g/mol, XLogP of 8.42, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-1H-indole-7-carboxylic acid is sourced from PubChem (CID 158638785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).