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

C22H33FN4O3 — CID 91040451

IUPAC1-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3-(methylaminomethyl)pyrrole-2,5-diol
SMILESCNCc1cc(O)n(CCCN2CCN(c3cc(F)ccc3OC(C)C)CC2)c1O
InChIInChI=1S/C22H33FN4O3/c1-16(2)30-20-6-5-18(23)14-19(20)26-11-9-25(10-12-26)7-4-8-27-21(28)13-17(15-24-3)22(27)29/h5-6,13-14,16,24,28-29H,4,7-12,15H2,1-3H3
InChIKeyDDURNBVWBAZOEI-UHFFFAOYSA-N
MW420.53 g/mol
LogP2.76
Rot. Bonds9

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

1-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3-(methylaminomethyl)pyrrole-2,5-diol (PubChem CID 91040451) has the molecular formula C22H33FN4O3 and a molecular weight of 420.53 g/mol. Its IUPAC name is 1-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3-(methylaminomethyl)pyrrole-2,5-diol.

Molecular Properties

Compound Name1-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3-(methylaminomethyl)pyrrole-2,5-diol
PubChem CID91040451
Molecular FormulaC22H33FN4O3
Molecular Weight420.53 g/mol
Exact Mass420.25
IUPAC Name1-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3-(methylaminomethyl)pyrrole-2,5-diol
SMILESCNCc1cc(O)n(CCCN2CCN(c3cc(F)ccc3OC(C)C)CC2)c1O
InChIInChI=1S/C22H33FN4O3/c1-16(2)30-20-6-5-18(23)14-19(20)26-11-9-25(10-12-26)7-4-8-27-21(28)13-17(15-24-3)22(27)29/h5-6,13-14,16,24,28-29H,4,7-12,15H2,1-3H3
InChIKeyDDURNBVWBAZOEI-UHFFFAOYSA-N
XLogP2.76
TPSA73.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3-(methylaminomethyl)pyrrole-2,5-diol?
The IUPAC name of 1-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3-(methylaminomethyl)pyrrole-2,5-diol (CID 91040451) is 1-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3-(methylaminomethyl)pyrrole-2,5-diol.
What is the SMILES notation for 1-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3-(methylaminomethyl)pyrrole-2,5-diol?
The canonical SMILES for 1-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3-(methylaminomethyl)pyrrole-2,5-diol is CNCc1cc(O)n(CCCN2CCN(c3cc(F)ccc3OC(C)C)CC2)c1O.
What is the InChIKey of 1-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3-(methylaminomethyl)pyrrole-2,5-diol?
The InChIKey is DDURNBVWBAZOEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33FN4O3/c1-16(2)30-20-6-5-18(23)14-19(20)26-11-9-25(10-12-26)7-4-8-27-21(28)13-17(15-24-3)22(27)29/h5-6,13-14,16,24,28-29H,4,7-12,15H2,1-3H3.
What are the key properties of 1-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3-(methylaminomethyl)pyrrole-2,5-diol?
1-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3-(methylaminomethyl)pyrrole-2,5-diol has a molecular weight of 420.53 g/mol, XLogP of 2.76, 9 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-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3-(methylaminomethyl)pyrrole-2,5-diol is sourced from PubChem (CID 91040451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).