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

C24H37FN4O3 — CID 91490823

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

1-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3-[(propan-2-ylamino)methyl]pyrrole-2,5-diol (PubChem CID 91490823) has the molecular formula C24H37FN4O3 and a molecular weight of 448.58 g/mol. Its IUPAC name is 1-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3-[(propan-2-ylamino)methyl]pyrrole-2,5-diol.

Molecular Properties

• Compound Name: 1-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3-[(propan-2-ylamino)methyl]pyrrole-2,5-diol
• PubChem CID: 91490823
• Molecular Formula: C24H37FN4O3
• Molecular Weight: 448.58 g/mol
• Exact Mass: 448.28
• IUPAC Name: 1-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3-[(propan-2-ylamino)methyl]pyrrole-2,5-diol
• SMILES: CC(C)NCc1cc(O)n(CCCN2CCN(c3cc(F)ccc3OC(C)C)CC2)c1O
• InChI: InChI=1S/C24H37FN4O3/c1-17(2)26-16-19-14-23(30)29(24(19)31)9-5-8-27-10-12-28(13-11-27)21-15-20(25)6-7-22(21)32-18(3)4/h6-7,14-15,17-18,26,30-31H,5,8-13,16H2,1-4H3
• InChIKey: RJFHTOMHQQZHEB-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 73.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.58
LogP ≤ 5	3.54
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-[(propan-2-ylamino)methyl]pyrrole-2,5-diol?

The IUPAC name of 1-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3-[(propan-2-ylamino)methyl]pyrrole-2,5-diol (CID 91490823) is 1-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3-[(propan-2-ylamino)methyl]pyrrole-2,5-diol.

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

The canonical SMILES for 1-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3-[(propan-2-ylamino)methyl]pyrrole-2,5-diol is CC(C)NCc1cc(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-[(propan-2-ylamino)methyl]pyrrole-2,5-diol?

The InChIKey is RJFHTOMHQQZHEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37FN4O3/c1-17(2)26-16-19-14-23(30)29(24(19)31)9-5-8-27-10-12-28(13-11-27)21-15-20(25)6-7-22(21)32-18(3)4/h6-7,14-15,17-18,26,30-31H,5,8-13,16H2,1-4H3.

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

1-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3-[(propan-2-ylamino)methyl]pyrrole-2,5-diol has a molecular weight of 448.58 g/mol, XLogP of 3.54, 10 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-[(propan-2-ylamino)methyl]pyrrole-2,5-diol is sourced from PubChem (CID 91490823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).