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

C25H37FN4O3 — CID 90724070

IUPAC3-(cyclobutylamino)-1-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4-methylpyrrole-2,5-diol
SMILESCc1c(NC2CCC2)c(O)n(CCCN2CCN(c3cc(F)ccc3OC(C)C)CC2)c1O
InChIInChI=1S/C25H37FN4O3/c1-17(2)33-22-9-8-19(26)16-21(22)29-14-12-28(13-15-29)10-5-11-30-24(31)18(3)23(25(30)32)27-20-6-4-7-20/h8-9,16-17,20,27,31-32H,4-7,10-15H2,1-3H3
InChIKeyOOJZANVEIGOIBN-UHFFFAOYSA-N
MW460.59 g/mol
LogP4.31
Rot. Bonds9

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

3-(cyclobutylamino)-1-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4-methylpyrrole-2,5-diol (PubChem CID 90724070) has the molecular formula C25H37FN4O3 and a molecular weight of 460.59 g/mol. Its IUPAC name is 3-(cyclobutylamino)-1-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4-methylpyrrole-2,5-diol.

Molecular Properties

Compound Name3-(cyclobutylamino)-1-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4-methylpyrrole-2,5-diol
PubChem CID90724070
Molecular FormulaC25H37FN4O3
Molecular Weight460.59 g/mol
Exact Mass460.28
IUPAC Name3-(cyclobutylamino)-1-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4-methylpyrrole-2,5-diol
SMILESCc1c(NC2CCC2)c(O)n(CCCN2CCN(c3cc(F)ccc3OC(C)C)CC2)c1O
InChIInChI=1S/C25H37FN4O3/c1-17(2)33-22-9-8-19(26)16-21(22)29-14-12-28(13-15-29)10-5-11-30-24(31)18(3)23(25(30)32)27-20-6-4-7-20/h8-9,16-17,20,27,31-32H,4-7,10-15H2,1-3H3
InChIKeyOOJZANVEIGOIBN-UHFFFAOYSA-N
XLogP4.31
TPSA73.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.59
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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
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
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
3-(Dimethylamino)-1-[3-[4-(3-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]pyrrole-2,5-diol
CID 90741159

Frequently Asked Questions

What is the IUPAC name of 3-(cyclobutylamino)-1-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4-methylpyrrole-2,5-diol?
The IUPAC name of 3-(cyclobutylamino)-1-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4-methylpyrrole-2,5-diol (CID 90724070) is 3-(cyclobutylamino)-1-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4-methylpyrrole-2,5-diol.
What is the SMILES notation for 3-(cyclobutylamino)-1-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4-methylpyrrole-2,5-diol?
The canonical SMILES for 3-(cyclobutylamino)-1-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4-methylpyrrole-2,5-diol is Cc1c(NC2CCC2)c(O)n(CCCN2CCN(c3cc(F)ccc3OC(C)C)CC2)c1O.
What is the InChIKey of 3-(cyclobutylamino)-1-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4-methylpyrrole-2,5-diol?
The InChIKey is OOJZANVEIGOIBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37FN4O3/c1-17(2)33-22-9-8-19(26)16-21(22)29-14-12-28(13-15-29)10-5-11-30-24(31)18(3)23(25(30)32)27-20-6-4-7-20/h8-9,16-17,20,27,31-32H,4-7,10-15H2,1-3H3.
What are the key properties of 3-(cyclobutylamino)-1-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4-methylpyrrole-2,5-diol?
3-(cyclobutylamino)-1-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4-methylpyrrole-2,5-diol has a molecular weight of 460.59 g/mol, XLogP of 4.31, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclobutylamino)-1-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4-methylpyrrole-2,5-diol is sourced from PubChem (CID 90724070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).