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

C30H34F4N4 — CID 137352231

IUPAC4-[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
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1ccc(F)c3[nH]ccc13)CN(CC(C)(C)C(F)(F)F)C2(C)C
InChIInChI=1S/C30H34F4N4/c1-7-18-10-9-11-19(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/h9-15,35H,7-8,16-17H2,1-6H3
InChIKeyHDSDBJXEYYCOOC-UHFFFAOYSA-N
MW526.62 g/mol
LogP7.92
Rot. Bonds6

About 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

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 (PubChem CID 137352231) has the molecular formula C30H34F4N4 and a molecular weight of 526.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID137352231
Molecular FormulaC30H34F4N4
Molecular Weight526.62 g/mol
Exact Mass526.27
IUPAC Name4-[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
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1ccc(F)c3[nH]ccc13)CN(CC(C)(C)C(F)(F)F)C2(C)C
InChIInChI=1S/C30H34F4N4/c1-7-18-10-9-11-19(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/h9-15,35H,7-8,16-17H2,1-6H3
InChIKeyHDSDBJXEYYCOOC-UHFFFAOYSA-N
XLogP7.92
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.62
LogP ≤ 57.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 (CID 137352231) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1cccc(CC)c1-n1nc2c(c1-c1ccc(F)c3[nH]ccc13)CN(CC(C)(C)C(F)(F)F)C2(C)C.
What is the InChIKey of 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?
The InChIKey is HDSDBJXEYYCOOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F4N4/c1-7-18-10-9-11-19(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/h9-15,35H,7-8,16-17H2,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 526.62 g/mol, XLogP of 7.92, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137352231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).