3-[3-acetyl-5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(4-fluorophenyl)methyl]-1H-pyrrol-2-yl]-(4-fluorophenyl)methyl]-4-methyl-1H-pyrrol-2-yl]-1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(2-iodophenyl)methyl]-1H-pyrrol-2-yl]-(2-iodophenyl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propan-1-one

C68H64F2I2N6O4 — CID 163541843

About 3-[3-acetyl-5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(4-fluorophenyl)methyl]-1H-pyrrol-2-yl]-(4-fluorophenyl)methyl]-4-methyl-1H-pyrrol-2-yl]-1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(2-iodophenyl)methyl]-1H-pyrrol-2-yl]-(2-iodophenyl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propan-1-one

3-[3-acetyl-5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(4-fluorophenyl)methyl]-1H-pyrrol-2-yl]-(4-fluorophenyl)methyl]-4-methyl-1H-pyrrol-2-yl]-1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(2-iodophenyl)methyl]-1H-pyrrol-2-yl]-(2-iodophenyl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propan-1-one (PubChem CID 163541843) has the molecular formula C68H64F2I2N6O4 and a molecular weight of 1321.10 g/mol. Its IUPAC name is 3-[3-acetyl-5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(4-fluorophenyl)methyl]-1H-pyrrol-2-yl]-(4-fluorophenyl)methyl]-4-methyl-1H-pyrrol-2-yl]-1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(2-iodophenyl)methyl]-1H-pyrrol-2-yl]-(2-iodophenyl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-[3-acetyl-5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(4-fluorophenyl)methyl]-1H-pyrrol-2-yl]-(4-fluorophenyl)methyl]-4-methyl-1H-pyrrol-2-yl]-1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(2-iodophenyl)methyl]-1H-pyrrol-2-yl]-(2-iodophenyl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propan-1-one
• PubChem CID: 163541843
• Molecular Formula: C68H64F2I2N6O4
• Molecular Weight: 1321.10 g/mol
• Exact Mass: 1320.30
• IUPAC Name: 3-[3-acetyl-5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(4-fluorophenyl)methyl]-1H-pyrrol-2-yl]-(4-fluorophenyl)methyl]-4-methyl-1H-pyrrol-2-yl]-1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(2-iodophenyl)methyl]-1H-pyrrol-2-yl]-(2-iodophenyl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propan-1-one
• SMILES: CC(=O)c1c(C)[nH]c(C(c2ccc(F)cc2)c2ccc(C(c3ccc(F)cc3)c3[nH]c(CCC(=O)c4c(C)[nH]c(C(c5ccc(C(c6ccccc6I)c6[nH]c(C)c(C(C)=O)c6C)[nH]5)c5ccccc5I)c4C)c(C(C)=O)c3C)[nH]2)c1C
• InChI: InChI=1S/C68H64F2I2N6O4/c1-33-57(40(8)79)37(5)73-65(33)61(43-19-23-45(69)24-20-43)52-27-28-53(76-52)62(44-21-25-46(70)26-22-44)66-36(4)60(42(10)81)51(78-66)31-32-56(82)59-35(3)68(75-39(59)7)64(48-16-12-14-18-50(48)72)55-30-29-54(77-55)63(47-15-11-13-17-49(47)71)67-34(2)58(41(9)80)38(6)74-67/h11-30,61-64,73-78H,31-32H2,1-10H3
• InChIKey: FBTUCQIXNMHJQY-UHFFFAOYSA-N
• XLogP: 16.45
• TPSA: 163.02 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 4
• Rotatable Bonds: 19
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1321.10
LogP ≤ 5	16.45
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-acetyl-5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(4-fluorophenyl)methyl]-1H-pyrrol-2-yl]-(4-fluorophenyl)methyl]-4-methyl-1H-pyrrol-2-yl]-1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(2-iodophenyl)methyl]-1H-pyrrol-2-yl]-(2-iodophenyl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propan-1-one?

The IUPAC name of 3-[3-acetyl-5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(4-fluorophenyl)methyl]-1H-pyrrol-2-yl]-(4-fluorophenyl)methyl]-4-methyl-1H-pyrrol-2-yl]-1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(2-iodophenyl)methyl]-1H-pyrrol-2-yl]-(2-iodophenyl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propan-1-one (CID 163541843) is 3-[3-acetyl-5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(4-fluorophenyl)methyl]-1H-pyrrol-2-yl]-(4-fluorophenyl)methyl]-4-methyl-1H-pyrrol-2-yl]-1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(2-iodophenyl)methyl]-1H-pyrrol-2-yl]-(2-iodophenyl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propan-1-one.

What is the SMILES notation for 3-[3-acetyl-5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(4-fluorophenyl)methyl]-1H-pyrrol-2-yl]-(4-fluorophenyl)methyl]-4-methyl-1H-pyrrol-2-yl]-1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(2-iodophenyl)methyl]-1H-pyrrol-2-yl]-(2-iodophenyl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propan-1-one?

The canonical SMILES for 3-[3-acetyl-5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(4-fluorophenyl)methyl]-1H-pyrrol-2-yl]-(4-fluorophenyl)methyl]-4-methyl-1H-pyrrol-2-yl]-1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(2-iodophenyl)methyl]-1H-pyrrol-2-yl]-(2-iodophenyl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propan-1-one is CC(=O)c1c(C)[nH]c(C(c2ccc(F)cc2)c2ccc(C(c3ccc(F)cc3)c3[nH]c(CCC(=O)c4c(C)[nH]c(C(c5ccc(C(c6ccccc6I)c6[nH]c(C)c(C(C)=O)c6C)[nH]5)c5ccccc5I)c4C)c(C(C)=O)c3C)[nH]2)c1C.

What is the InChIKey of 3-[3-acetyl-5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(4-fluorophenyl)methyl]-1H-pyrrol-2-yl]-(4-fluorophenyl)methyl]-4-methyl-1H-pyrrol-2-yl]-1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(2-iodophenyl)methyl]-1H-pyrrol-2-yl]-(2-iodophenyl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propan-1-one?

The InChIKey is FBTUCQIXNMHJQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H64F2I2N6O4/c1-33-57(40(8)79)37(5)73-65(33)61(43-19-23-45(69)24-20-43)52-27-28-53(76-52)62(44-21-25-46(70)26-22-44)66-36(4)60(42(10)81)51(78-66)31-32-56(82)59-35(3)68(75-39(59)7)64(48-16-12-14-18-50(48)72)55-30-29-54(77-55)63(47-15-11-13-17-49(47)71)67-34(2)58(41(9)80)38(6)74-67/h11-30,61-64,73-78H,31-32H2,1-10H3.

What are the key properties of 3-[3-acetyl-5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(4-fluorophenyl)methyl]-1H-pyrrol-2-yl]-(4-fluorophenyl)methyl]-4-methyl-1H-pyrrol-2-yl]-1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(2-iodophenyl)methyl]-1H-pyrrol-2-yl]-(2-iodophenyl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propan-1-one?

3-[3-acetyl-5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(4-fluorophenyl)methyl]-1H-pyrrol-2-yl]-(4-fluorophenyl)methyl]-4-methyl-1H-pyrrol-2-yl]-1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(2-iodophenyl)methyl]-1H-pyrrol-2-yl]-(2-iodophenyl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propan-1-one has a molecular weight of 1321.10 g/mol, XLogP of 16.45, 19 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-acetyl-5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(4-fluorophenyl)methyl]-1H-pyrrol-2-yl]-(4-fluorophenyl)methyl]-4-methyl-1H-pyrrol-2-yl]-1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(2-iodophenyl)methyl]-1H-pyrrol-2-yl]-(2-iodophenyl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propan-1-one is sourced from PubChem (CID 163541843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).