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

C24H35FN4O3 — CID 90955948

IUPAC3-[(cyclopropylamino)methyl]-1-[3-[4-(3-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyrrole-2,5-diol
SMILESCC(C)Oc1c(F)cccc1N1CCN(CCCn2c(O)cc(CNC3CC3)c2O)CC1
InChIInChI=1S/C24H35FN4O3/c1-17(2)32-23-20(25)5-3-6-21(23)28-13-11-27(12-14-28)9-4-10-29-22(30)15-18(24(29)31)16-26-19-7-8-19/h3,5-6,15,17,19,26,30-31H,4,7-14,16H2,1-2H3
InChIKeyCJSXLXZDUKPBGO-UHFFFAOYSA-N
MW446.57 g/mol
LogP3.29
Rot. Bonds10

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

3-[(cyclopropylamino)methyl]-1-[3-[4-(3-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyrrole-2,5-diol (PubChem CID 90955948) has the molecular formula C24H35FN4O3 and a molecular weight of 446.57 g/mol. Its IUPAC name is 3-[(cyclopropylamino)methyl]-1-[3-[4-(3-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyrrole-2,5-diol.

Molecular Properties

Compound Name3-[(cyclopropylamino)methyl]-1-[3-[4-(3-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyrrole-2,5-diol
PubChem CID90955948
Molecular FormulaC24H35FN4O3
Molecular Weight446.57 g/mol
Exact Mass446.27
IUPAC Name3-[(cyclopropylamino)methyl]-1-[3-[4-(3-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyrrole-2,5-diol
SMILESCC(C)Oc1c(F)cccc1N1CCN(CCCn2c(O)cc(CNC3CC3)c2O)CC1
InChIInChI=1S/C24H35FN4O3/c1-17(2)32-23-20(25)5-3-6-21(23)28-13-11-27(12-14-28)9-4-10-29-22(30)15-18(24(29)31)16-26-19-7-8-19/h3,5-6,15,17,19,26,30-31H,4,7-14,16H2,1-2H3
InChIKeyCJSXLXZDUKPBGO-UHFFFAOYSA-N
XLogP3.29
TPSA73.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[(cyclopropylamino)methyl]-1-[3-[4-(3-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyrrole-2,5-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(cyclopropylamino)methyl]-1-[3-[4-(3-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyrrole-2,5-diol?
The IUPAC name of 3-[(cyclopropylamino)methyl]-1-[3-[4-(3-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyrrole-2,5-diol (CID 90955948) is 3-[(cyclopropylamino)methyl]-1-[3-[4-(3-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyrrole-2,5-diol.
What is the SMILES notation for 3-[(cyclopropylamino)methyl]-1-[3-[4-(3-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyrrole-2,5-diol?
The canonical SMILES for 3-[(cyclopropylamino)methyl]-1-[3-[4-(3-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyrrole-2,5-diol is CC(C)Oc1c(F)cccc1N1CCN(CCCn2c(O)cc(CNC3CC3)c2O)CC1.
What is the InChIKey of 3-[(cyclopropylamino)methyl]-1-[3-[4-(3-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyrrole-2,5-diol?
The InChIKey is CJSXLXZDUKPBGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35FN4O3/c1-17(2)32-23-20(25)5-3-6-21(23)28-13-11-27(12-14-28)9-4-10-29-22(30)15-18(24(29)31)16-26-19-7-8-19/h3,5-6,15,17,19,26,30-31H,4,7-14,16H2,1-2H3.
What are the key properties of 3-[(cyclopropylamino)methyl]-1-[3-[4-(3-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyrrole-2,5-diol?
3-[(cyclopropylamino)methyl]-1-[3-[4-(3-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyrrole-2,5-diol has a molecular weight of 446.57 g/mol, XLogP of 3.29, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(cyclopropylamino)methyl]-1-[3-[4-(3-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyrrole-2,5-diol is sourced from PubChem (CID 90955948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).