4-[(4-chlorophenyl)methyl]-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-methylfuro[3,2-b]pyrrole-5-carboxamide

C28H30ClFN4O2 — CID 20885172

About 4-[(4-chlorophenyl)methyl]-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-methylfuro[3,2-b]pyrrole-5-carboxamide

4-[(4-chlorophenyl)methyl]-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-methylfuro[3,2-b]pyrrole-5-carboxamide (PubChem CID 20885172) has the molecular formula C28H30ClFN4O2 and a molecular weight of 509.03 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methyl]-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-methylfuro[3,2-b]pyrrole-5-carboxamide.

Molecular Properties

• Compound Name: 4-[(4-chlorophenyl)methyl]-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-methylfuro[3,2-b]pyrrole-5-carboxamide
• PubChem CID: 20885172
• Molecular Formula: C28H30ClFN4O2
• Molecular Weight: 509.03 g/mol
• Exact Mass: 508.20
• IUPAC Name: 4-[(4-chlorophenyl)methyl]-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-methylfuro[3,2-b]pyrrole-5-carboxamide
• SMILES: Cc1cc2c(cc(C(=O)NCCCN3CCN(c4ccccc4F)CC3)n2Cc2ccc(Cl)cc2)o1
• InChI: InChI=1S/C28H30ClFN4O2/c1-20-17-25-27(36-20)18-26(34(25)19-21-7-9-22(29)10-8-21)28(35)31-11-4-12-32-13-15-33(16-14-32)24-6-3-2-5-23(24)30/h2-3,5-10,17-18H,4,11-16,19H2,1H3,(H,31,35)
• InChIKey: MRSOLBVZBUIUIG-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 53.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.03
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methyl]-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-methylfuro[3,2-b]pyrrole-5-carboxamide?

The IUPAC name of 4-[(4-chlorophenyl)methyl]-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-methylfuro[3,2-b]pyrrole-5-carboxamide (CID 20885172) is 4-[(4-chlorophenyl)methyl]-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-methylfuro[3,2-b]pyrrole-5-carboxamide.

What is the SMILES notation for 4-[(4-chlorophenyl)methyl]-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-methylfuro[3,2-b]pyrrole-5-carboxamide?

The canonical SMILES for 4-[(4-chlorophenyl)methyl]-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-methylfuro[3,2-b]pyrrole-5-carboxamide is Cc1cc2c(cc(C(=O)NCCCN3CCN(c4ccccc4F)CC3)n2Cc2ccc(Cl)cc2)o1.

What is the InChIKey of 4-[(4-chlorophenyl)methyl]-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-methylfuro[3,2-b]pyrrole-5-carboxamide?

The InChIKey is MRSOLBVZBUIUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClFN4O2/c1-20-17-25-27(36-20)18-26(34(25)19-21-7-9-22(29)10-8-21)28(35)31-11-4-12-32-13-15-33(16-14-32)24-6-3-2-5-23(24)30/h2-3,5-10,17-18H,4,11-16,19H2,1H3,(H,31,35).

What are the key properties of 4-[(4-chlorophenyl)methyl]-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-methylfuro[3,2-b]pyrrole-5-carboxamide?

4-[(4-chlorophenyl)methyl]-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-methylfuro[3,2-b]pyrrole-5-carboxamide has a molecular weight of 509.03 g/mol, XLogP of 5.33, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-chlorophenyl)methyl]-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-methylfuro[3,2-b]pyrrole-5-carboxamide is sourced from PubChem (CID 20885172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).