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

C23H30F4N4O3 — CID 90737414

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

3-[(cyclopropylamino)methyl]-1-[3-[4-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]pyrrole-2,5-diol (PubChem CID 90737414) has the molecular formula C23H30F4N4O3 and a molecular weight of 486.51 g/mol. Its IUPAC name is 3-[(cyclopropylamino)methyl]-1-[3-[4-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]pyrrole-2,5-diol.

Molecular Properties

• Compound Name: 3-[(cyclopropylamino)methyl]-1-[3-[4-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]pyrrole-2,5-diol
• PubChem CID: 90737414
• Molecular Formula: C23H30F4N4O3
• Molecular Weight: 486.51 g/mol
• Exact Mass: 486.23
• IUPAC Name: 3-[(cyclopropylamino)methyl]-1-[3-[4-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]pyrrole-2,5-diol
• SMILES: Oc1cc(CNC2CC2)c(O)n1CCCN1CCN(c2cc(F)ccc2OCC(F)(F)F)CC1
• InChI: InChI=1S/C23H30F4N4O3/c24-17-2-5-20(34-15-23(25,26)27)19(13-17)30-10-8-29(9-11-30)6-1-7-31-21(32)12-16(22(31)33)14-28-18-3-4-18/h2,5,12-13,18,28,32-33H,1,3-4,6-11,14-15H2
• InChIKey: BQTOLDSEWCIIRG-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 73.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.51
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(cyclopropylamino)methyl]-1-[3-[4-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]pyrrole-2,5-diol?

The IUPAC name of 3-[(cyclopropylamino)methyl]-1-[3-[4-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]pyrrole-2,5-diol (CID 90737414) is 3-[(cyclopropylamino)methyl]-1-[3-[4-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]pyrrole-2,5-diol.

What is the SMILES notation for 3-[(cyclopropylamino)methyl]-1-[3-[4-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]pyrrole-2,5-diol?

The canonical SMILES for 3-[(cyclopropylamino)methyl]-1-[3-[4-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]pyrrole-2,5-diol is Oc1cc(CNC2CC2)c(O)n1CCCN1CCN(c2cc(F)ccc2OCC(F)(F)F)CC1.

What is the InChIKey of 3-[(cyclopropylamino)methyl]-1-[3-[4-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]pyrrole-2,5-diol?

The InChIKey is BQTOLDSEWCIIRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F4N4O3/c24-17-2-5-20(34-15-23(25,26)27)19(13-17)30-10-8-29(9-11-30)6-1-7-31-21(32)12-16(22(31)33)14-28-18-3-4-18/h2,5,12-13,18,28,32-33H,1,3-4,6-11,14-15H2.

What are the key properties of 3-[(cyclopropylamino)methyl]-1-[3-[4-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]pyrrole-2,5-diol?

3-[(cyclopropylamino)methyl]-1-[3-[4-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]pyrrole-2,5-diol has a molecular weight of 486.51 g/mol, XLogP of 3.44, 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-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]pyrrole-2,5-diol is sourced from PubChem (CID 90737414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).