2-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-4,6-dimethylidene-5-phenylpyrrolo[3,4-c]pyrrole-1,3-diol

C26H27FN4O2 — CID 91525659

IUPAC2-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-4,6-dimethylidene-5-phenylpyrrolo[3,4-c]pyrrole-1,3-diol
SMILESC=c1c2c(O)n(CCN3CCN(c4ccccc4F)CC3)c(O)c2c(=C)n1-c1ccccc1
InChIInChI=1S/C26H27FN4O2/c1-18-23-24(19(2)31(18)20-8-4-3-5-9-20)26(33)30(25(23)32)17-14-28-12-15-29(16-13-28)22-11-7-6-10-21(22)27/h3-11,32-33H,1-2,12-17H2
InChIKeyOXYJALUCEAXYGK-UHFFFAOYSA-N
MW446.53 g/mol
LogP2.63
Rot. Bonds5

About 2-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-4,6-dimethylidene-5-phenylpyrrolo[3,4-c]pyrrole-1,3-diol

2-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-4,6-dimethylidene-5-phenylpyrrolo[3,4-c]pyrrole-1,3-diol (PubChem CID 91525659) has the molecular formula C26H27FN4O2 and a molecular weight of 446.53 g/mol. Its IUPAC name is 2-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-4,6-dimethylidene-5-phenylpyrrolo[3,4-c]pyrrole-1,3-diol.

Molecular Properties

Compound Name2-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-4,6-dimethylidene-5-phenylpyrrolo[3,4-c]pyrrole-1,3-diol
PubChem CID91525659
Molecular FormulaC26H27FN4O2
Molecular Weight446.53 g/mol
Exact Mass446.21
IUPAC Name2-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-4,6-dimethylidene-5-phenylpyrrolo[3,4-c]pyrrole-1,3-diol
SMILESC=c1c2c(O)n(CCN3CCN(c4ccccc4F)CC3)c(O)c2c(=C)n1-c1ccccc1
InChIInChI=1S/C26H27FN4O2/c1-18-23-24(19(2)31(18)20-8-4-3-5-9-20)26(33)30(25(23)32)17-14-28-12-15-29(16-13-28)22-11-7-6-10-21(22)27/h3-11,32-33H,1-2,12-17H2
InChIKeyOXYJALUCEAXYGK-UHFFFAOYSA-N
XLogP2.63
TPSA56.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[4-[3-(Trifluoromethyl)phenyl]piperazin-1-yl]cyclohexyl]pyrrole-2,5-diol
CID 91433845
1-[3-[4-[3-(Trifluoromethyl)phenyl]piperazin-1-yl]propyl]pyrrole-2,5-diol
CID 53740704
1-[3-[4-(4-Fluorophenyl)piperazin-1-yl]propyl]pyrrole-2,5-diol
CID 54223521
1-[4-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butyl]pyrrole-2,5-diol
CID 57178331
2-[3-[4-(2,4-Difluorophenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol
CID 91146687
2-[3-[4-[Bis(4-fluorophenyl)methyl]piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol
CID 91376210
2-Benzyl-5-hexyl-1,3-dihydropyrrolo[3,4-c]pyrrole-4,6-diol
CID 91081531
1-[3-(4-Phenylpiperazin-1-yl)propyl]pyrrole-2,5-diol
CID 53666930
2-[3-(4-Phenylpiperazin-1-yl)propyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53714292
2-[4-(4-Phenylpiperazin-1-yl)butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53851834
2,5-Dibenzyl-1,3-dihydropyrrolo[3,4-c]pyrrole-4,6-diol
CID 53974913
2-methyl-5-phenyl-1'-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]spiro[6H-pyrrolo[3,4-c]pyrrole-4,4'-piperidine]-1,3-diol
CID 54139717

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-4,6-dimethylidene-5-phenylpyrrolo[3,4-c]pyrrole-1,3-diol?
The IUPAC name of 2-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-4,6-dimethylidene-5-phenylpyrrolo[3,4-c]pyrrole-1,3-diol (CID 91525659) is 2-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-4,6-dimethylidene-5-phenylpyrrolo[3,4-c]pyrrole-1,3-diol.
What is the SMILES notation for 2-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-4,6-dimethylidene-5-phenylpyrrolo[3,4-c]pyrrole-1,3-diol?
The canonical SMILES for 2-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-4,6-dimethylidene-5-phenylpyrrolo[3,4-c]pyrrole-1,3-diol is C=c1c2c(O)n(CCN3CCN(c4ccccc4F)CC3)c(O)c2c(=C)n1-c1ccccc1.
What is the InChIKey of 2-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-4,6-dimethylidene-5-phenylpyrrolo[3,4-c]pyrrole-1,3-diol?
The InChIKey is OXYJALUCEAXYGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O2/c1-18-23-24(19(2)31(18)20-8-4-3-5-9-20)26(33)30(25(23)32)17-14-28-12-15-29(16-13-28)22-11-7-6-10-21(22)27/h3-11,32-33H,1-2,12-17H2.
What are the key properties of 2-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-4,6-dimethylidene-5-phenylpyrrolo[3,4-c]pyrrole-1,3-diol?
2-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-4,6-dimethylidene-5-phenylpyrrolo[3,4-c]pyrrole-1,3-diol has a molecular weight of 446.53 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-4,6-dimethylidene-5-phenylpyrrolo[3,4-c]pyrrole-1,3-diol is sourced from PubChem (CID 91525659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).