2-[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(4-fluorophenyl)methyl]-1H-pyrrol-3-yl]-1-[5-[[5-[2-[3-acetyl-5-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)-(4-fluorophenyl)methyl]-4-methyl-1H-pyrrol-2-yl]ethyl]-1H-pyrrol-2-yl]-(4-fluorophenyl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone

C62H63F3N6O3 — CID 123712840

IUPAC2-[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(4-fluorophenyl)methyl]-1H-pyrrol-3-yl]-1-[5-[[5-[2-[3-acetyl-5-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)-(4-fluorophenyl)methyl]-4-methyl-1H-pyrrol-2-yl]ethyl]-1H-pyrrol-2-yl]-(4-fluorophenyl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
SMILESCCc1c(C)[nH]c(C(c2ccc(F)cc2)c2[nH]c(CCc3ccc(C(c4ccc(F)cc4)c4[nH]c(C)c(C(=O)Cc5c[nH]c(C(c6ccc(F)cc6)c6[nH]c(C)c(C(C)=O)c6C)c5)c4C)[nH]3)c(C(C)=O)c2C)c1C
InChIInChI=1S/C62H63F3N6O3/c1-11-48-31(2)59(67-35(48)6)58(43-16-22-46(65)23-17-43)62-34(5)55(39(10)73)49(71-62)26-24-47-25-27-50(70-47)56(41-12-18-44(63)19-13-41)61-33(4)54(37(8)69-61)52(74)29-40-28-51(66-30-40)57(42-14-20-45(64)21-15-42)60-32(3)53(38(9)72)36(7)68-60/h12-23,25,27-28,30,56-58,66-71H,11,24,26,29H2,1-10H3
InChIKeyORNZFKJOUCCIHT-UHFFFAOYSA-N
MW997.22 g/mol
LogP13.95
Rot. Bonds18

About 2-[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(4-fluorophenyl)methyl]-1H-pyrrol-3-yl]-1-[5-[[5-[2-[3-acetyl-5-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)-(4-fluorophenyl)methyl]-4-methyl-1H-pyrrol-2-yl]ethyl]-1H-pyrrol-2-yl]-(4-fluorophenyl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone

2-[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(4-fluorophenyl)methyl]-1H-pyrrol-3-yl]-1-[5-[[5-[2-[3-acetyl-5-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)-(4-fluorophenyl)methyl]-4-methyl-1H-pyrrol-2-yl]ethyl]-1H-pyrrol-2-yl]-(4-fluorophenyl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone (PubChem CID 123712840) has the molecular formula C62H63F3N6O3 and a molecular weight of 997.22 g/mol. Its IUPAC name is 2-[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(4-fluorophenyl)methyl]-1H-pyrrol-3-yl]-1-[5-[[5-[2-[3-acetyl-5-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)-(4-fluorophenyl)methyl]-4-methyl-1H-pyrrol-2-yl]ethyl]-1H-pyrrol-2-yl]-(4-fluorophenyl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(4-fluorophenyl)methyl]-1H-pyrrol-3-yl]-1-[5-[[5-[2-[3-acetyl-5-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)-(4-fluorophenyl)methyl]-4-methyl-1H-pyrrol-2-yl]ethyl]-1H-pyrrol-2-yl]-(4-fluorophenyl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
PubChem CID123712840
Molecular FormulaC62H63F3N6O3
Molecular Weight997.22 g/mol
Exact Mass996.49
IUPAC Name2-[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(4-fluorophenyl)methyl]-1H-pyrrol-3-yl]-1-[5-[[5-[2-[3-acetyl-5-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)-(4-fluorophenyl)methyl]-4-methyl-1H-pyrrol-2-yl]ethyl]-1H-pyrrol-2-yl]-(4-fluorophenyl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
SMILESCCc1c(C)[nH]c(C(c2ccc(F)cc2)c2[nH]c(CCc3ccc(C(c4ccc(F)cc4)c4[nH]c(C)c(C(=O)Cc5c[nH]c(C(c6ccc(F)cc6)c6[nH]c(C)c(C(C)=O)c6C)c5)c4C)[nH]3)c(C(C)=O)c2C)c1C
InChIInChI=1S/C62H63F3N6O3/c1-11-48-31(2)59(67-35(48)6)58(43-16-22-46(65)23-17-43)62-34(5)55(39(10)73)49(71-62)26-24-47-25-27-50(70-47)56(41-12-18-44(63)19-13-41)61-33(4)54(37(8)69-61)52(74)29-40-28-51(66-30-40)57(42-14-20-45(64)21-15-42)60-32(3)53(38(9)72)36(7)68-60/h12-23,25,27-28,30,56-58,66-71H,11,24,26,29H2,1-10H3
InChIKeyORNZFKJOUCCIHT-UHFFFAOYSA-N
XLogP13.95
TPSA145.95 Ų
H-Bond Donors6
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500997.22
LogP ≤ 513.95
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 103

Analyze 2-[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(4-fluorophenyl)methyl]-1H-pyrrol-3-yl]-1-[5-[[5-[2-[3-acetyl-5-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)-(4-fluorophenyl)methyl]-4-methyl-1H-pyrrol-2-yl]ethyl]-1H-pyrrol-2-yl]-(4-fluorophenyl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone with MolForge

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Related Compounds

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1-[5-[(4-fluorophenyl)-(1H-pyrrol-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
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1-[5-[[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(4-fluorophenyl)methyl]-1H-pyrrol-2-yl]-(4-fluorophenyl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
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CID 71679042
1-[5-[[5-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)-(4-fluorophenyl)methyl]-1H-pyrrol-2-yl]-(4-fluorophenyl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
CID 71679043
1-[5-[(4-fluorocyclohexa-1,3-dien-1-yl)-[5-[(4-fluorophenyl)-(5-methyl-1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
CID 118699447
1-[5-[[5-[[5-[2-[3-acetyl-5-[[5-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)-(4-fluorophenyl)methyl]-1H-pyrrol-2-yl]-(4-fluorophenyl)methyl]-4-methyl-1H-pyrrol-2-yl]ethyl]-1H-pyrrol-2-yl]-(4-fluorophenyl)methyl]-1H-pyrrol-2-yl]-(4-fluorophenyl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
CID 123180968
3-[5-[3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-5-fluoro-1H-indol-7-yl]-3,3-dimethylindol-2-yl]-1,5,6,7-tetrahydroindol-4-one
CID 123820362

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(4-fluorophenyl)methyl]-1H-pyrrol-3-yl]-1-[5-[[5-[2-[3-acetyl-5-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)-(4-fluorophenyl)methyl]-4-methyl-1H-pyrrol-2-yl]ethyl]-1H-pyrrol-2-yl]-(4-fluorophenyl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone?
The IUPAC name of 2-[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(4-fluorophenyl)methyl]-1H-pyrrol-3-yl]-1-[5-[[5-[2-[3-acetyl-5-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)-(4-fluorophenyl)methyl]-4-methyl-1H-pyrrol-2-yl]ethyl]-1H-pyrrol-2-yl]-(4-fluorophenyl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone (CID 123712840) is 2-[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(4-fluorophenyl)methyl]-1H-pyrrol-3-yl]-1-[5-[[5-[2-[3-acetyl-5-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)-(4-fluorophenyl)methyl]-4-methyl-1H-pyrrol-2-yl]ethyl]-1H-pyrrol-2-yl]-(4-fluorophenyl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone.
What is the SMILES notation for 2-[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(4-fluorophenyl)methyl]-1H-pyrrol-3-yl]-1-[5-[[5-[2-[3-acetyl-5-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)-(4-fluorophenyl)methyl]-4-methyl-1H-pyrrol-2-yl]ethyl]-1H-pyrrol-2-yl]-(4-fluorophenyl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone?
The canonical SMILES for 2-[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(4-fluorophenyl)methyl]-1H-pyrrol-3-yl]-1-[5-[[5-[2-[3-acetyl-5-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)-(4-fluorophenyl)methyl]-4-methyl-1H-pyrrol-2-yl]ethyl]-1H-pyrrol-2-yl]-(4-fluorophenyl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone is CCc1c(C)[nH]c(C(c2ccc(F)cc2)c2[nH]c(CCc3ccc(C(c4ccc(F)cc4)c4[nH]c(C)c(C(=O)Cc5c[nH]c(C(c6ccc(F)cc6)c6[nH]c(C)c(C(C)=O)c6C)c5)c4C)[nH]3)c(C(C)=O)c2C)c1C.
What is the InChIKey of 2-[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(4-fluorophenyl)methyl]-1H-pyrrol-3-yl]-1-[5-[[5-[2-[3-acetyl-5-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)-(4-fluorophenyl)methyl]-4-methyl-1H-pyrrol-2-yl]ethyl]-1H-pyrrol-2-yl]-(4-fluorophenyl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone?
The InChIKey is ORNZFKJOUCCIHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H63F3N6O3/c1-11-48-31(2)59(67-35(48)6)58(43-16-22-46(65)23-17-43)62-34(5)55(39(10)73)49(71-62)26-24-47-25-27-50(70-47)56(41-12-18-44(63)19-13-41)61-33(4)54(37(8)69-61)52(74)29-40-28-51(66-30-40)57(42-14-20-45(64)21-15-42)60-32(3)53(38(9)72)36(7)68-60/h12-23,25,27-28,30,56-58,66-71H,11,24,26,29H2,1-10H3.
What are the key properties of 2-[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(4-fluorophenyl)methyl]-1H-pyrrol-3-yl]-1-[5-[[5-[2-[3-acetyl-5-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)-(4-fluorophenyl)methyl]-4-methyl-1H-pyrrol-2-yl]ethyl]-1H-pyrrol-2-yl]-(4-fluorophenyl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone?
2-[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(4-fluorophenyl)methyl]-1H-pyrrol-3-yl]-1-[5-[[5-[2-[3-acetyl-5-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)-(4-fluorophenyl)methyl]-4-methyl-1H-pyrrol-2-yl]ethyl]-1H-pyrrol-2-yl]-(4-fluorophenyl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone has a molecular weight of 997.22 g/mol, XLogP of 13.95, 18 rotatable bonds, 6 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(4-fluorophenyl)methyl]-1H-pyrrol-3-yl]-1-[5-[[5-[2-[3-acetyl-5-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)-(4-fluorophenyl)methyl]-4-methyl-1H-pyrrol-2-yl]ethyl]-1H-pyrrol-2-yl]-(4-fluorophenyl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone is sourced from PubChem (CID 123712840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).