1-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-(methylamino)pyrrole-2,5-diol

C20H29FN4O3 — CID 90713876

IUPAC1-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-(methylamino)pyrrole-2,5-diol
SMILESCNc1c(C)c(O)n(CCCN2CCN(c3cc(F)ccc3OC)CC2)c1O
InChIInChI=1S/C20H29FN4O3/c1-14-18(22-2)20(27)25(19(14)26)8-4-7-23-9-11-24(12-10-23)16-13-15(21)5-6-17(16)28-3/h5-6,13,22,26-27H,4,7-12H2,1-3H3
InChIKeyJHQBJQVKTVLHQV-UHFFFAOYSA-N
MW392.48 g/mol
LogP2.61
Rot. Bonds7

About 1-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-(methylamino)pyrrole-2,5-diol

1-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-(methylamino)pyrrole-2,5-diol (PubChem CID 90713876) has the molecular formula C20H29FN4O3 and a molecular weight of 392.48 g/mol. Its IUPAC name is 1-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-(methylamino)pyrrole-2,5-diol.

Molecular Properties

Compound Name1-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-(methylamino)pyrrole-2,5-diol
PubChem CID90713876
Molecular FormulaC20H29FN4O3
Molecular Weight392.48 g/mol
Exact Mass392.22
IUPAC Name1-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-(methylamino)pyrrole-2,5-diol
SMILESCNc1c(C)c(O)n(CCCN2CCN(c3cc(F)ccc3OC)CC2)c1O
InChIInChI=1S/C20H29FN4O3/c1-14-18(22-2)20(27)25(19(14)26)8-4-7-23-9-11-24(12-10-23)16-13-15(21)5-6-17(16)28-3/h5-6,13,22,26-27H,4,7-12H2,1-3H3
InChIKeyJHQBJQVKTVLHQV-UHFFFAOYSA-N
XLogP2.61
TPSA73.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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-3,4-dihydro-1,4-benzoxazin-3-yl)methyl]pyrrole-2,5-diol
CID 54285918
1-[3-[4-(3-Fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-(methylamino)pyrrole-2,5-diol
CID 90692423
3-[Cyclopropyl(methyl)amino]-1-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4-methylpyrrole-2,5-diol
CID 90694357
1-[3-[4-(5-Fluoro-2-propoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-(methylamino)pyrrole-2,5-diol
CID 90695681
1-[3-[4-(5-Fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3,4-dimethylpyrrole-2,5-diol
CID 90696305
3-(Cyclopropylamino)-1-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4-methylpyrrole-2,5-diol
CID 90715106
3-(Cyclobutylamino)-1-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4-methylpyrrole-2,5-diol
CID 90724070
1-[3-[4-(2-Propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3-(3,3,3-trifluoropropyl)pyrrole-2,5-diol
CID 90728608
1-[3-[4-(2-Cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]propyl]-3-[(cyclopropylamino)methyl]pyrrole-2,5-diol
CID 90729601
3-[(Cyclopropylamino)methyl]-1-[3-[4-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]pyrrole-2,5-diol
CID 90737414

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-(methylamino)pyrrole-2,5-diol?
The IUPAC name of 1-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-(methylamino)pyrrole-2,5-diol (CID 90713876) is 1-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-(methylamino)pyrrole-2,5-diol.
What is the SMILES notation for 1-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-(methylamino)pyrrole-2,5-diol?
The canonical SMILES for 1-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-(methylamino)pyrrole-2,5-diol is CNc1c(C)c(O)n(CCCN2CCN(c3cc(F)ccc3OC)CC2)c1O.
What is the InChIKey of 1-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-(methylamino)pyrrole-2,5-diol?
The InChIKey is JHQBJQVKTVLHQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29FN4O3/c1-14-18(22-2)20(27)25(19(14)26)8-4-7-23-9-11-24(12-10-23)16-13-15(21)5-6-17(16)28-3/h5-6,13,22,26-27H,4,7-12H2,1-3H3.
What are the key properties of 1-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-(methylamino)pyrrole-2,5-diol?
1-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-(methylamino)pyrrole-2,5-diol has a molecular weight of 392.48 g/mol, XLogP of 2.61, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-(methylamino)pyrrole-2,5-diol is sourced from PubChem (CID 90713876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).