1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(4-fluorophenyl)methyl]-1H-pyrrol-2-yl]-naphthalen-1-ylmethyl]-2,4-dimethyl-1H-pyrrol-3-yl]-4-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-naphthalen-1-ylmethyl]-1H-pyrrol-2-yl]-(1-benzothiophen-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-4-hydroxybutan-1-one

C78H73FN6O4S — CID 123169620

About 1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(4-fluorophenyl)methyl]-1H-pyrrol-2-yl]-naphthalen-1-ylmethyl]-2,4-dimethyl-1H-pyrrol-3-yl]-4-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-naphthalen-1-ylmethyl]-1H-pyrrol-2-yl]-(1-benzothiophen-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-4-hydroxybutan-1-one

1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(4-fluorophenyl)methyl]-1H-pyrrol-2-yl]-naphthalen-1-ylmethyl]-2,4-dimethyl-1H-pyrrol-3-yl]-4-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-naphthalen-1-ylmethyl]-1H-pyrrol-2-yl]-(1-benzothiophen-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-4-hydroxybutan-1-one (PubChem CID 123169620) has the molecular formula C78H73FN6O4S and a molecular weight of 1209.54 g/mol. Its IUPAC name is 1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(4-fluorophenyl)methyl]-1H-pyrrol-2-yl]-naphthalen-1-ylmethyl]-2,4-dimethyl-1H-pyrrol-3-yl]-4-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-naphthalen-1-ylmethyl]-1H-pyrrol-2-yl]-(1-benzothiophen-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-4-hydroxybutan-1-one.

Molecular Properties

• Compound Name: 1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(4-fluorophenyl)methyl]-1H-pyrrol-2-yl]-naphthalen-1-ylmethyl]-2,4-dimethyl-1H-pyrrol-3-yl]-4-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-naphthalen-1-ylmethyl]-1H-pyrrol-2-yl]-(1-benzothiophen-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-4-hydroxybutan-1-one
• PubChem CID: 123169620
• Molecular Formula: C78H73FN6O4S
• Molecular Weight: 1209.54 g/mol
• Exact Mass: 1208.54
• IUPAC Name: 1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(4-fluorophenyl)methyl]-1H-pyrrol-2-yl]-naphthalen-1-ylmethyl]-2,4-dimethyl-1H-pyrrol-3-yl]-4-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-naphthalen-1-ylmethyl]-1H-pyrrol-2-yl]-(1-benzothiophen-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-4-hydroxybutan-1-one
• SMILES: CC(=O)c1c(C)[nH]c(C(c2ccc(F)cc2)c2ccc(C(c3[nH]c(C)c(C(=O)CCC(O)c4c(C)[nH]c(C(c5ccc(C(c6[nH]c(C)c(C(C)=O)c6C)c6cccc7ccccc67)[nH]5)c5cc6ccccc6s5)c4C)c3C)c3cccc4ccccc34)[nH]2)c1C
• InChI: InChI=1S/C78H73FN6O4S/c1-40-67(48(9)86)44(5)80-75(40)71(52-29-31-54(79)32-30-52)59-33-34-60(84-59)73(58-27-18-23-51-20-12-15-25-56(51)58)77-42(3)69(46(7)82-77)63(88)37-38-64(89)70-43(4)78(83-47(70)8)74(66-39-53-21-13-16-28-65(53)90-66)62-36-35-61(85-62)72(76-41(2)68(49(10)87)45(6)81-76)57-26-17-22-50-19-11-14-24-55(50)57/h11-36,39,64,71-74,80-85,89H,37-38H2,1-10H3
• InChIKey: DCQCRAQHWVWHFP-UHFFFAOYSA-N
• XLogP: 18.61
• TPSA: 166.18 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 5
• Rotatable Bonds: 19
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1209.54
LogP ≤ 5	18.61
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(4-fluorophenyl)methyl]-1H-pyrrol-2-yl]-naphthalen-1-ylmethyl]-2,4-dimethyl-1H-pyrrol-3-yl]-4-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-naphthalen-1-ylmethyl]-1H-pyrrol-2-yl]-(1-benzothiophen-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-4-hydroxybutan-1-one (CID 123169620) is 1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(4-fluorophenyl)methyl]-1H-pyrrol-2-yl]-naphthalen-1-ylmethyl]-2,4-dimethyl-1H-pyrrol-3-yl]-4-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-naphthalen-1-ylmethyl]-1H-pyrrol-2-yl]-(1-benzothiophen-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-4-hydroxybutan-1-one.

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

The canonical SMILES for 1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(4-fluorophenyl)methyl]-1H-pyrrol-2-yl]-naphthalen-1-ylmethyl]-2,4-dimethyl-1H-pyrrol-3-yl]-4-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-naphthalen-1-ylmethyl]-1H-pyrrol-2-yl]-(1-benzothiophen-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-4-hydroxybutan-1-one is CC(=O)c1c(C)[nH]c(C(c2ccc(F)cc2)c2ccc(C(c3[nH]c(C)c(C(=O)CCC(O)c4c(C)[nH]c(C(c5ccc(C(c6[nH]c(C)c(C(C)=O)c6C)c6cccc7ccccc67)[nH]5)c5cc6ccccc6s5)c4C)c3C)c3cccc4ccccc34)[nH]2)c1C.

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

The InChIKey is DCQCRAQHWVWHFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H73FN6O4S/c1-40-67(48(9)86)44(5)80-75(40)71(52-29-31-54(79)32-30-52)59-33-34-60(84-59)73(58-27-18-23-51-20-12-15-25-56(51)58)77-42(3)69(46(7)82-77)63(88)37-38-64(89)70-43(4)78(83-47(70)8)74(66-39-53-21-13-16-28-65(53)90-66)62-36-35-61(85-62)72(76-41(2)68(49(10)87)45(6)81-76)57-26-17-22-50-19-11-14-24-55(50)57/h11-36,39,64,71-74,80-85,89H,37-38H2,1-10H3.

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

1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(4-fluorophenyl)methyl]-1H-pyrrol-2-yl]-naphthalen-1-ylmethyl]-2,4-dimethyl-1H-pyrrol-3-yl]-4-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-naphthalen-1-ylmethyl]-1H-pyrrol-2-yl]-(1-benzothiophen-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-4-hydroxybutan-1-one has a molecular weight of 1209.54 g/mol, XLogP of 18.61, 19 rotatable bonds, 7 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(4-fluorophenyl)methyl]-1H-pyrrol-2-yl]-naphthalen-1-ylmethyl]-2,4-dimethyl-1H-pyrrol-3-yl]-4-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-naphthalen-1-ylmethyl]-1H-pyrrol-2-yl]-(1-benzothiophen-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-4-hydroxybutan-1-one is sourced from PubChem (CID 123169620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).