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

C22H33FN4O3 — CID 91322392

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

1-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-(methylamino)pyrrole-2,5-diol (PubChem CID 91322392) 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-methyl-4-(methylamino)pyrrole-2,5-diol.

Molecular Properties

• Compound Name: 1-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-(methylamino)pyrrole-2,5-diol
• PubChem CID: 91322392
• Molecular Formula: C22H33FN4O3
• Molecular Weight: 420.53 g/mol
• Exact Mass: 420.25
• IUPAC Name: 1-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-(methylamino)pyrrole-2,5-diol
• SMILES: CNc1c(C)c(O)n(CCCN2CCN(c3cc(F)ccc3OC(C)C)CC2)c1O
• InChI: InChI=1S/C22H33FN4O3/c1-15(2)30-19-7-6-17(23)14-18(19)26-12-10-25(11-13-26)8-5-9-27-21(28)16(3)20(24-4)22(27)29/h6-7,14-15,24,28-29H,5,8-13H2,1-4H3
• InChIKey: RTGWTTHOOPHFKI-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 73.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.53
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-(methylamino)pyrrole-2,5-diol (CID 91322392) is 1-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-(methylamino)pyrrole-2,5-diol.

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

The canonical SMILES for 1-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-(methylamino)pyrrole-2,5-diol is CNc1c(C)c(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-methyl-4-(methylamino)pyrrole-2,5-diol?

The InChIKey is RTGWTTHOOPHFKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33FN4O3/c1-15(2)30-19-7-6-17(23)14-18(19)26-12-10-25(11-13-26)8-5-9-27-21(28)16(3)20(24-4)22(27)29/h6-7,14-15,24,28-29H,5,8-13H2,1-4H3.

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

1-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-(methylamino)pyrrole-2,5-diol has a molecular weight of 420.53 g/mol, XLogP of 3.39, 8 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-methyl-4-(methylamino)pyrrole-2,5-diol is sourced from PubChem (CID 91322392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).