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

C24H35FN4O3 — CID 91187443

IUPAC3-[(cyclopropylamino)methyl]-1-[3-[4-(5-fluoro-2-propoxyphenyl)piperazin-1-yl]propyl]pyrrole-2,5-diol
SMILESCCCOc1ccc(F)cc1N1CCN(CCCn2c(O)cc(CNC3CC3)c2O)CC1
InChIInChI=1S/C24H35FN4O3/c1-2-14-32-22-7-4-19(25)16-21(22)28-12-10-27(11-13-28)8-3-9-29-23(30)15-18(24(29)31)17-26-20-5-6-20/h4,7,15-16,20,26,30-31H,2-3,5-6,8-14,17H2,1H3
InChIKeyPIPXJHBVHDPKPP-UHFFFAOYSA-N
MW446.57 g/mol
LogP3.29
Rot. Bonds11

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

3-[(cyclopropylamino)methyl]-1-[3-[4-(5-fluoro-2-propoxyphenyl)piperazin-1-yl]propyl]pyrrole-2,5-diol (PubChem CID 91187443) has the molecular formula C24H35FN4O3 and a molecular weight of 446.57 g/mol. Its IUPAC name is 3-[(cyclopropylamino)methyl]-1-[3-[4-(5-fluoro-2-propoxyphenyl)piperazin-1-yl]propyl]pyrrole-2,5-diol.

Molecular Properties

Compound Name3-[(cyclopropylamino)methyl]-1-[3-[4-(5-fluoro-2-propoxyphenyl)piperazin-1-yl]propyl]pyrrole-2,5-diol
PubChem CID91187443
Molecular FormulaC24H35FN4O3
Molecular Weight446.57 g/mol
Exact Mass446.27
IUPAC Name3-[(cyclopropylamino)methyl]-1-[3-[4-(5-fluoro-2-propoxyphenyl)piperazin-1-yl]propyl]pyrrole-2,5-diol
SMILESCCCOc1ccc(F)cc1N1CCN(CCCn2c(O)cc(CNC3CC3)c2O)CC1
InChIInChI=1S/C24H35FN4O3/c1-2-14-32-22-7-4-19(25)16-21(22)28-12-10-27(11-13-28)8-3-9-29-23(30)15-18(24(29)31)17-26-20-5-6-20/h4,7,15-16,20,26,30-31H,2-3,5-6,8-14,17H2,1H3
InChIKeyPIPXJHBVHDPKPP-UHFFFAOYSA-N
XLogP3.29
TPSA73.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
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

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Frequently Asked Questions

What is the IUPAC name of 3-[(cyclopropylamino)methyl]-1-[3-[4-(5-fluoro-2-propoxyphenyl)piperazin-1-yl]propyl]pyrrole-2,5-diol?
The IUPAC name of 3-[(cyclopropylamino)methyl]-1-[3-[4-(5-fluoro-2-propoxyphenyl)piperazin-1-yl]propyl]pyrrole-2,5-diol (CID 91187443) is 3-[(cyclopropylamino)methyl]-1-[3-[4-(5-fluoro-2-propoxyphenyl)piperazin-1-yl]propyl]pyrrole-2,5-diol.
What is the SMILES notation for 3-[(cyclopropylamino)methyl]-1-[3-[4-(5-fluoro-2-propoxyphenyl)piperazin-1-yl]propyl]pyrrole-2,5-diol?
The canonical SMILES for 3-[(cyclopropylamino)methyl]-1-[3-[4-(5-fluoro-2-propoxyphenyl)piperazin-1-yl]propyl]pyrrole-2,5-diol is CCCOc1ccc(F)cc1N1CCN(CCCn2c(O)cc(CNC3CC3)c2O)CC1.
What is the InChIKey of 3-[(cyclopropylamino)methyl]-1-[3-[4-(5-fluoro-2-propoxyphenyl)piperazin-1-yl]propyl]pyrrole-2,5-diol?
The InChIKey is PIPXJHBVHDPKPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35FN4O3/c1-2-14-32-22-7-4-19(25)16-21(22)28-12-10-27(11-13-28)8-3-9-29-23(30)15-18(24(29)31)17-26-20-5-6-20/h4,7,15-16,20,26,30-31H,2-3,5-6,8-14,17H2,1H3.
What are the key properties of 3-[(cyclopropylamino)methyl]-1-[3-[4-(5-fluoro-2-propoxyphenyl)piperazin-1-yl]propyl]pyrrole-2,5-diol?
3-[(cyclopropylamino)methyl]-1-[3-[4-(5-fluoro-2-propoxyphenyl)piperazin-1-yl]propyl]pyrrole-2,5-diol has a molecular weight of 446.57 g/mol, XLogP of 3.29, 11 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-(5-fluoro-2-propoxyphenyl)piperazin-1-yl]propyl]pyrrole-2,5-diol is sourced from PubChem (CID 91187443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).