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]-(3-methyl-2,3-dihydro-1-benzothiophen-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]butane-1,4-dione

C79H75FN6O4S — CID 123759849

IUPAC1-[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]-(3-methyl-2,3-dihydro-1-benzothiophen-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]butane-1,4-dione
SMILESCC(=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)C5Sc6ccccc6C5C)c4C)c3C)c3cccc4ccccc34)[nH]2)c1C
InChIInChI=1S/C79H75FN6O4S/c1-40-55-24-16-17-29-66(55)91-79(40)74(63-37-36-62(86-63)72(76-42(3)68(50(11)88)46(7)82-76)58-27-18-22-51-20-12-14-25-56(51)58)78-44(5)70(48(9)84-78)65(90)39-38-64(89)69-43(4)77(83-47(69)8)73(59-28-19-23-52-21-13-15-26-57(52)59)61-35-34-60(85-61)71(53-30-32-54(80)33-31-53)75-41(2)67(49(10)87)45(6)81-75/h12-37,40,71-74,79,81-86H,38-39H2,1-11H3
InChIKeyTXXZJMUVECTVBU-UHFFFAOYSA-N
MW1223.57 g/mol
LogP18.77
Rot. Bonds19

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]-(3-methyl-2,3-dihydro-1-benzothiophen-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]butane-1,4-dione

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]-(3-methyl-2,3-dihydro-1-benzothiophen-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]butane-1,4-dione (PubChem CID 123759849) has the molecular formula C79H75FN6O4S and a molecular weight of 1223.57 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]-(3-methyl-2,3-dihydro-1-benzothiophen-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]butane-1,4-dione.

Molecular Properties

Compound Name1-[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]-(3-methyl-2,3-dihydro-1-benzothiophen-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]butane-1,4-dione
PubChem CID123759849
Molecular FormulaC79H75FN6O4S
Molecular Weight1223.57 g/mol
Exact Mass1222.56
IUPAC Name1-[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]-(3-methyl-2,3-dihydro-1-benzothiophen-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]butane-1,4-dione
SMILESCC(=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)C5Sc6ccccc6C5C)c4C)c3C)c3cccc4ccccc34)[nH]2)c1C
InChIInChI=1S/C79H75FN6O4S/c1-40-55-24-16-17-29-66(55)91-79(40)74(63-37-36-62(86-63)72(76-42(3)68(50(11)88)46(7)82-76)58-27-18-22-51-20-12-14-25-56(51)58)78-44(5)70(48(9)84-78)65(90)39-38-64(89)69-43(4)77(83-47(69)8)73(59-28-19-23-52-21-13-15-26-57(52)59)61-35-34-60(85-61)71(53-30-32-54(80)33-31-53)75-41(2)67(49(10)87)45(6)81-75/h12-37,40,71-74,79,81-86H,38-39H2,1-11H3
InChIKeyTXXZJMUVECTVBU-UHFFFAOYSA-N
XLogP18.77
TPSA163.02 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001223.57
LogP ≤ 518.77
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Analyze 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]-(3-methyl-2,3-dihydro-1-benzothiophen-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]butane-1,4-dione with MolForge

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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]-(3-methyl-2,3-dihydro-1-benzothiophen-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]butane-1,4-dione?
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]-(3-methyl-2,3-dihydro-1-benzothiophen-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]butane-1,4-dione (CID 123759849) 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]-(3-methyl-2,3-dihydro-1-benzothiophen-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]butane-1,4-dione.
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]-(3-methyl-2,3-dihydro-1-benzothiophen-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]butane-1,4-dione?
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]-(3-methyl-2,3-dihydro-1-benzothiophen-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]butane-1,4-dione 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)C5Sc6ccccc6C5C)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]-(3-methyl-2,3-dihydro-1-benzothiophen-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]butane-1,4-dione?
The InChIKey is TXXZJMUVECTVBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H75FN6O4S/c1-40-55-24-16-17-29-66(55)91-79(40)74(63-37-36-62(86-63)72(76-42(3)68(50(11)88)46(7)82-76)58-27-18-22-51-20-12-14-25-56(51)58)78-44(5)70(48(9)84-78)65(90)39-38-64(89)69-43(4)77(83-47(69)8)73(59-28-19-23-52-21-13-15-26-57(52)59)61-35-34-60(85-61)71(53-30-32-54(80)33-31-53)75-41(2)67(49(10)87)45(6)81-75/h12-37,40,71-74,79,81-86H,38-39H2,1-11H3.
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]-(3-methyl-2,3-dihydro-1-benzothiophen-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]butane-1,4-dione?
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]-(3-methyl-2,3-dihydro-1-benzothiophen-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]butane-1,4-dione has a molecular weight of 1223.57 g/mol, XLogP of 18.77, 19 rotatable bonds, 6 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]-(3-methyl-2,3-dihydro-1-benzothiophen-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]butane-1,4-dione is sourced from PubChem (CID 123759849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).