1-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]propyl]-3-[(cyclopropylamino)methyl]pyrrole-2,5-diol

C₂₆H₃₇FN₄O₃ — CID 90729601

About 1-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]propyl]-3-[(cyclopropylamino)methyl]pyrrole-2,5-diol

1-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]propyl]-3-[(cyclopropylamino)methyl]pyrrole-2,5-diol (PubChem CID 90729601) has the molecular formula C₂₆H₃₇FN₄O₃ and a molecular weight of 472.61 g/mol. Its IUPAC name is 1-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]propyl]-3-[(cyclopropylamino)methyl]pyrrole-2,5-diol.

Molecular Properties

• Compound Name: 1-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]propyl]-3-[(cyclopropylamino)methyl]pyrrole-2,5-diol
• PubChem CID: 90729601
• Molecular Formula: C₂₆H₃₇FN₄O₃
• Molecular Weight: 472.61 g/mol
• Exact Mass: 472.28
• IUPAC Name: 1-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]propyl]-3-[(cyclopropylamino)methyl]pyrrole-2,5-diol
• SMILES: Oc1cc(CNC2CC2)c(O)n1CCCN1CCN(c2cc(F)ccc2OC2CCCC2)CC1
• InChI: InChI=1S/C26H37FN4O3/c27-20-6-9-24(34-22-4-1-2-5-22)23(17-20)30-14-12-29(13-15-30)10-3-11-31-25(32)16-19(26(31)33)18-28-21-7-8-21/h6,9,16-17,21-22,28,32-33H,1-5,7-8,10-15,18H2
• InChIKey: CJTCZWONCAKOKJ-UHFFFAOYSA-N
• XLogP: 3.82
• 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	472.61
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]propyl]-3-[(cyclopropylamino)methyl]pyrrole-2,5-diol (CID 90729601) is 1-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]propyl]-3-[(cyclopropylamino)methyl]pyrrole-2,5-diol.

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

The canonical SMILES for 1-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]propyl]-3-[(cyclopropylamino)methyl]pyrrole-2,5-diol is Oc1cc(CNC2CC2)c(O)n1CCCN1CCN(c2cc(F)ccc2OC2CCCC2)CC1.

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

The InChIKey is CJTCZWONCAKOKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37FN4O3/c27-20-6-9-24(34-22-4-1-2-5-22)23(17-20)30-14-12-29(13-15-30)10-3-11-31-25(32)16-19(26(31)33)18-28-21-7-8-21/h6,9,16-17,21-22,28,32-33H,1-5,7-8,10-15,18H2.

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

1-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]propyl]-3-[(cyclopropylamino)methyl]pyrrole-2,5-diol has a molecular weight of 472.61 g/mol, XLogP of 3.82, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]propyl]-3-[(cyclopropylamino)methyl]pyrrole-2,5-diol is sourced from PubChem (CID 90729601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 90729601 — identifiers, structure, computed properties (public domain)

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