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

C25H37FN4O3 — CID 90946431

IUPAC3-[[cyclopropyl(methyl)amino]methyl]-1-[3-[4-(4-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyrrole-2,5-diol
SMILESCC(C)Oc1cc(F)ccc1N1CCN(CCCn2c(O)cc(CN(C)C3CC3)c2O)CC1
InChIInChI=1S/C25H37FN4O3/c1-18(2)33-23-16-20(26)5-8-22(23)29-13-11-28(12-14-29)9-4-10-30-24(31)15-19(25(30)32)17-27(3)21-6-7-21/h5,8,15-16,18,21,31-32H,4,6-7,9-14,17H2,1-3H3
InChIKeyUBFZQXZVAXTHKO-UHFFFAOYSA-N
MW460.59 g/mol
LogP3.63
Rot. Bonds10

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

3-[[cyclopropyl(methyl)amino]methyl]-1-[3-[4-(4-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyrrole-2,5-diol (PubChem CID 90946431) has the molecular formula C25H37FN4O3 and a molecular weight of 460.59 g/mol. Its IUPAC name is 3-[[cyclopropyl(methyl)amino]methyl]-1-[3-[4-(4-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyrrole-2,5-diol.

Molecular Properties

Compound Name3-[[cyclopropyl(methyl)amino]methyl]-1-[3-[4-(4-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyrrole-2,5-diol
PubChem CID90946431
Molecular FormulaC25H37FN4O3
Molecular Weight460.59 g/mol
Exact Mass460.28
IUPAC Name3-[[cyclopropyl(methyl)amino]methyl]-1-[3-[4-(4-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyrrole-2,5-diol
SMILESCC(C)Oc1cc(F)ccc1N1CCN(CCCn2c(O)cc(CN(C)C3CC3)c2O)CC1
InChIInChI=1S/C25H37FN4O3/c1-18(2)33-23-16-20(26)5-8-22(23)29-13-11-28(12-14-29)9-4-10-30-24(31)15-19(25(30)32)17-27(3)21-6-7-21/h5,8,15-16,18,21,31-32H,4,6-7,9-14,17H2,1-3H3
InChIKeyUBFZQXZVAXTHKO-UHFFFAOYSA-N
XLogP3.63
TPSA64.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.59
LogP ≤ 53.63
H-Bond Donors ≤ 52
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-1,4-benzoxazin-3-yl)methyl]pyrrole-2,5-diol
CID 53852446
2-[3-[(2,5-Dihydroxypyrrol-1-yl)methyl]-4-ethyl-6-fluoro-2,3-dihydro-1,4-benzoxazin-2-yl]acetic acid
CID 53998823
1-[[2,2-Dimethyl-6-(trifluoromethyl)-3,4-dihydro-1,4-benzoxazin-3-yl]methyl]pyrrole-2,5-diol
CID 54260787
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
1-[3-[4-(5-Fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-(methylamino)pyrrole-2,5-diol
CID 90713876
3-(Cyclopropylamino)-1-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4-methylpyrrole-2,5-diol
CID 90715106

Frequently Asked Questions

What is the IUPAC name of 3-[[cyclopropyl(methyl)amino]methyl]-1-[3-[4-(4-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyrrole-2,5-diol?
The IUPAC name of 3-[[cyclopropyl(methyl)amino]methyl]-1-[3-[4-(4-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyrrole-2,5-diol (CID 90946431) is 3-[[cyclopropyl(methyl)amino]methyl]-1-[3-[4-(4-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyrrole-2,5-diol.
What is the SMILES notation for 3-[[cyclopropyl(methyl)amino]methyl]-1-[3-[4-(4-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyrrole-2,5-diol?
The canonical SMILES for 3-[[cyclopropyl(methyl)amino]methyl]-1-[3-[4-(4-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyrrole-2,5-diol is CC(C)Oc1cc(F)ccc1N1CCN(CCCn2c(O)cc(CN(C)C3CC3)c2O)CC1.
What is the InChIKey of 3-[[cyclopropyl(methyl)amino]methyl]-1-[3-[4-(4-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyrrole-2,5-diol?
The InChIKey is UBFZQXZVAXTHKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37FN4O3/c1-18(2)33-23-16-20(26)5-8-22(23)29-13-11-28(12-14-29)9-4-10-30-24(31)15-19(25(30)32)17-27(3)21-6-7-21/h5,8,15-16,18,21,31-32H,4,6-7,9-14,17H2,1-3H3.
What are the key properties of 3-[[cyclopropyl(methyl)amino]methyl]-1-[3-[4-(4-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyrrole-2,5-diol?
3-[[cyclopropyl(methyl)amino]methyl]-1-[3-[4-(4-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyrrole-2,5-diol has a molecular weight of 460.59 g/mol, XLogP of 3.63, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[cyclopropyl(methyl)amino]methyl]-1-[3-[4-(4-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyrrole-2,5-diol is sourced from PubChem (CID 90946431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).