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

C30H32F4N4O — CID 137352668

IUPAC1-[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
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1ccc(F)c3[nH]ccc13)CN(C(=O)C(C)(C)C(F)(F)F)C2(C)C
InChIInChI=1S/C30H32F4N4O/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/h9-15,35H,7-8,16H2,1-6H3
InChIKeyYEWWNMQKAQXUEH-UHFFFAOYSA-N
MW540.61 g/mol
LogP7.45
Rot. Bonds5

About 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

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 (PubChem CID 137352668) has the molecular formula C30H32F4N4O and a molecular weight of 540.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID137352668
Molecular FormulaC30H32F4N4O
Molecular Weight540.61 g/mol
Exact Mass540.25
IUPAC Name1-[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
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1ccc(F)c3[nH]ccc13)CN(C(=O)C(C)(C)C(F)(F)F)C2(C)C
InChIInChI=1S/C30H32F4N4O/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/h9-15,35H,7-8,16H2,1-6H3
InChIKeyYEWWNMQKAQXUEH-UHFFFAOYSA-N
XLogP7.45
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.61
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 (CID 137352668) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1cccc(CC)c1-n1nc2c(c1-c1ccc(F)c3[nH]ccc13)CN(C(=O)C(C)(C)C(F)(F)F)C2(C)C.
What is the InChIKey of 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?
The InChIKey is YEWWNMQKAQXUEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F4N4O/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/h9-15,35H,7-8,16H2,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 540.61 g/mol, XLogP of 7.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137352668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).