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

C24H35FN4O3 — CID 90715106

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

3-(cyclopropylamino)-1-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4-methylpyrrole-2,5-diol (PubChem CID 90715106) has the molecular formula C24H35FN4O3 and a molecular weight of 446.57 g/mol. Its IUPAC name is 3-(cyclopropylamino)-1-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4-methylpyrrole-2,5-diol.

Molecular Properties

• Compound Name: 3-(cyclopropylamino)-1-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4-methylpyrrole-2,5-diol
• PubChem CID: 90715106
• Molecular Formula: C24H35FN4O3
• Molecular Weight: 446.57 g/mol
• Exact Mass: 446.27
• IUPAC Name: 3-(cyclopropylamino)-1-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4-methylpyrrole-2,5-diol
• SMILES: Cc1c(NC2CC2)c(O)n(CCCN2CCN(c3cc(F)ccc3OC(C)C)CC2)c1O
• InChI: InChI=1S/C24H35FN4O3/c1-16(2)32-21-8-5-18(25)15-20(21)28-13-11-27(12-14-28)9-4-10-29-23(30)17(3)22(24(29)31)26-19-6-7-19/h5,8,15-16,19,26,30-31H,4,6-7,9-14H2,1-3H3
• InChIKey: YMWPDEGNVBTNDZ-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 73.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.57
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-(cyclopropylamino)-1-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4-methylpyrrole-2,5-diol (CID 90715106) is 3-(cyclopropylamino)-1-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4-methylpyrrole-2,5-diol.

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

The canonical SMILES for 3-(cyclopropylamino)-1-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4-methylpyrrole-2,5-diol is Cc1c(NC2CC2)c(O)n(CCCN2CCN(c3cc(F)ccc3OC(C)C)CC2)c1O.

What is the InChIKey of 3-(cyclopropylamino)-1-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4-methylpyrrole-2,5-diol?

The InChIKey is YMWPDEGNVBTNDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35FN4O3/c1-16(2)32-21-8-5-18(25)15-20(21)28-13-11-27(12-14-28)9-4-10-29-23(30)17(3)22(24(29)31)26-19-6-7-19/h5,8,15-16,19,26,30-31H,4,6-7,9-14H2,1-3H3.

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

3-(cyclopropylamino)-1-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4-methylpyrrole-2,5-diol has a molecular weight of 446.57 g/mol, XLogP of 3.92, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(cyclopropylamino)-1-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4-methylpyrrole-2,5-diol is sourced from PubChem (CID 90715106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).