3,4-diethyl-1-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyrrole-2,5-diol

C24H36FN3O3 — CID 90831704

IUPAC3,4-diethyl-1-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyrrole-2,5-diol
SMILESCCc1c(CC)c(O)n(CCCN2CCN(c3cc(F)ccc3OC(C)C)CC2)c1O
InChIInChI=1S/C24H36FN3O3/c1-5-19-20(6-2)24(30)28(23(19)29)11-7-10-26-12-14-27(15-13-26)21-16-18(25)8-9-22(21)31-17(3)4/h8-9,16-17,29-30H,5-7,10-15H2,1-4H3
InChIKeyJPQSVKRBODPUDZ-UHFFFAOYSA-N
MW433.57 g/mol
LogP4.16
Rot. Bonds9

About 3,4-diethyl-1-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyrrole-2,5-diol

3,4-diethyl-1-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyrrole-2,5-diol (PubChem CID 90831704) has the molecular formula C24H36FN3O3 and a molecular weight of 433.57 g/mol. Its IUPAC name is 3,4-diethyl-1-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyrrole-2,5-diol.

Molecular Properties

Compound Name3,4-diethyl-1-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyrrole-2,5-diol
PubChem CID90831704
Molecular FormulaC24H36FN3O3
Molecular Weight433.57 g/mol
Exact Mass433.27
IUPAC Name3,4-diethyl-1-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyrrole-2,5-diol
SMILESCCc1c(CC)c(O)n(CCCN2CCN(c3cc(F)ccc3OC(C)C)CC2)c1O
InChIInChI=1S/C24H36FN3O3/c1-5-19-20(6-2)24(30)28(23(19)29)11-7-10-26-12-14-27(15-13-26)21-16-18(25)8-9-22(21)31-17(3)4/h8-9,16-17,29-30H,5-7,10-15H2,1-4H3
InChIKeyJPQSVKRBODPUDZ-UHFFFAOYSA-N
XLogP4.16
TPSA61.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.57
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-{2-(4-Fluoro-phenyl)-5-[4-(2-methoxy-phenyl)-piperazin-1-ylmethyl]-pyrrol-1-yl}-ethanol
CID 14198553
1-[4-[4-(2-Methoxyphenyl)piperazin-1-yl]butyl]pyrrole-2,5-diol
CID 53781153
2-[3-[4-(2-Propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol
CID 91051361
1-[(6-Fluoro-2,2-dimethyl-1,4-benzoxazin-3-yl)methyl]pyrrole-2,5-diol
CID 53852446
1-[[2,2-Dimethyl-6-(trifluoromethyl)-1,4-benzoxazin-3-yl]methyl]pyrrole-2,5-diol
CID 54149462
2-[4-[4-(4-Fluorophenoxy)piperidin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 54260256
1-[[2,2-Dimethyl-6-(trifluoromethyl)-3,4-dihydro-1,4-benzoxazin-3-yl]methyl]pyrrole-2,5-diol
CID 54260787
2-[2-(2,3-Diamino-5-fluorophenoxy)ethyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 54268571
1-[(6-Fluoro-2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-3-yl)methyl]pyrrole-2,5-diol
CID 54285918
1-[1-[(2-Fluorophenyl)methyl]pyrrol-2-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethanol
CID 57489122
[6-Fluoro-2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-5-yl] dihydrogen phosphate
CID 90687960
1-[3-[4-(3-Fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-(methylamino)pyrrole-2,5-diol
CID 90692423

Frequently Asked Questions

What is the IUPAC name of 3,4-diethyl-1-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyrrole-2,5-diol?
The IUPAC name of 3,4-diethyl-1-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyrrole-2,5-diol (CID 90831704) is 3,4-diethyl-1-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyrrole-2,5-diol.
What is the SMILES notation for 3,4-diethyl-1-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyrrole-2,5-diol?
The canonical SMILES for 3,4-diethyl-1-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyrrole-2,5-diol is CCc1c(CC)c(O)n(CCCN2CCN(c3cc(F)ccc3OC(C)C)CC2)c1O.
What is the InChIKey of 3,4-diethyl-1-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyrrole-2,5-diol?
The InChIKey is JPQSVKRBODPUDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36FN3O3/c1-5-19-20(6-2)24(30)28(23(19)29)11-7-10-26-12-14-27(15-13-26)21-16-18(25)8-9-22(21)31-17(3)4/h8-9,16-17,29-30H,5-7,10-15H2,1-4H3.
What are the key properties of 3,4-diethyl-1-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyrrole-2,5-diol?
3,4-diethyl-1-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyrrole-2,5-diol has a molecular weight of 433.57 g/mol, XLogP of 4.16, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diethyl-1-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyrrole-2,5-diol is sourced from PubChem (CID 90831704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).