4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-methylsulfonylphenyl]-6-methyl-N-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide

C84H104FN19O22S — CID 168980310

IUPAC4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-methylsulfonylphenyl]-6-methyl-N-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
SMILESCc1cc(F)cc(C)c1Oc1ccc(S(C)(=O)=O)cc1-c1cn(C)c(=O)c2[nH]c(C(=O)Nc3ccc(OCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCNC(=O)c4nc(NC(=O)CCNC(=O)c5cc(NC(=O)c6nc(NC(=O)CCNC(=O)c7cc(NC(=O)c8nccn8C)cn7C)cn6C)cn5C)cn4C)cc3)cc12
InChIInChI=1S/C84H104FN19O22S/c1-53-42-55(85)43-54(2)74(53)126-67-15-14-60(127(9,115)116)46-61(67)63-50-104(8)84(114)73-62(63)47-64(94-73)78(108)91-56-10-12-59(13-11-56)125-41-40-124-39-38-123-37-36-122-35-34-121-33-32-120-31-30-119-29-28-118-27-26-117-25-23-86-70(105)16-19-90-81(111)76-97-68(51-102(76)6)95-71(106)17-20-89-80(110)66-45-58(49-101(66)5)93-83(113)77-98-69(52-103(77)7)96-72(107)18-21-88-79(109)65-44-57(48-100(65)4)92-82(112)75-87-22-24-99(75)3/h10-15,22,24,42-52,94H,16-21,23,25-41H2,1-9H3,(H,86,105)(H,88,109)(H,89,110)(H,90,111)(H,91,108)(H,92,112)(H,93,113)(H,95,106)(H,96,107)
InChIKeyOJBYPUYGDFMBRR-UHFFFAOYSA-N
MW1782.93 g/mol
LogP5.08
Rot. Bonds52

About 4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-methylsulfonylphenyl]-6-methyl-N-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide

4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-methylsulfonylphenyl]-6-methyl-N-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (PubChem CID 168980310) has the molecular formula C84H104FN19O22S and a molecular weight of 1782.93 g/mol. Its IUPAC name is 4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-methylsulfonylphenyl]-6-methyl-N-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-methylsulfonylphenyl]-6-methyl-N-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
PubChem CID168980310
Molecular FormulaC84H104FN19O22S
Molecular Weight1782.93 g/mol
Exact Mass1781.73
IUPAC Name4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-methylsulfonylphenyl]-6-methyl-N-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
SMILESCc1cc(F)cc(C)c1Oc1ccc(S(C)(=O)=O)cc1-c1cn(C)c(=O)c2[nH]c(C(=O)Nc3ccc(OCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCNC(=O)c4nc(NC(=O)CCNC(=O)c5cc(NC(=O)c6nc(NC(=O)CCNC(=O)c7cc(NC(=O)c8nccn8C)cn7C)cn6C)cn5C)cn4C)cc3)cc12
InChIInChI=1S/C84H104FN19O22S/c1-53-42-55(85)43-54(2)74(53)126-67-15-14-60(127(9,115)116)46-61(67)63-50-104(8)84(114)73-62(63)47-64(94-73)78(108)91-56-10-12-59(13-11-56)125-41-40-124-39-38-123-37-36-122-35-34-121-33-32-120-31-30-119-29-28-118-27-26-117-25-23-86-70(105)16-19-90-81(111)76-97-68(51-102(76)6)95-71(106)17-20-89-80(110)66-45-58(49-101(66)5)93-83(113)77-98-69(52-103(77)7)96-72(107)18-21-88-79(109)65-44-57(48-100(65)4)92-82(112)75-87-22-24-99(75)3/h10-15,22,24,42-52,94H,16-21,23,25-41H2,1-9H3,(H,86,105)(H,88,109)(H,89,110)(H,90,111)(H,91,108)(H,92,112)(H,93,113)(H,95,106)(H,96,107)
InChIKeyOJBYPUYGDFMBRR-UHFFFAOYSA-N
XLogP5.08
TPSA489.45 Ų
H-Bond Donors10
H-Bond Acceptors31
Rotatable Bonds52
Heavy Atoms127
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001782.93
LogP ≤ 55.08
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

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

Analyze 4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-methylsulfonylphenyl]-6-methyl-N-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-methylsulfonylphenyl]-6-methyl-N-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
The IUPAC name of 4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-methylsulfonylphenyl]-6-methyl-N-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (CID 168980310) is 4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-methylsulfonylphenyl]-6-methyl-N-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide.
What is the SMILES notation for 4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-methylsulfonylphenyl]-6-methyl-N-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
The canonical SMILES for 4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-methylsulfonylphenyl]-6-methyl-N-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide is Cc1cc(F)cc(C)c1Oc1ccc(S(C)(=O)=O)cc1-c1cn(C)c(=O)c2[nH]c(C(=O)Nc3ccc(OCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCNC(=O)c4nc(NC(=O)CCNC(=O)c5cc(NC(=O)c6nc(NC(=O)CCNC(=O)c7cc(NC(=O)c8nccn8C)cn7C)cn6C)cn5C)cn4C)cc3)cc12.
What is the InChIKey of 4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-methylsulfonylphenyl]-6-methyl-N-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
The InChIKey is OJBYPUYGDFMBRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H104FN19O22S/c1-53-42-55(85)43-54(2)74(53)126-67-15-14-60(127(9,115)116)46-61(67)63-50-104(8)84(114)73-62(63)47-64(94-73)78(108)91-56-10-12-59(13-11-56)125-41-40-124-39-38-123-37-36-122-35-34-121-33-32-120-31-30-119-29-28-118-27-26-117-25-23-86-70(105)16-19-90-81(111)76-97-68(51-102(76)6)95-71(106)17-20-89-80(110)66-45-58(49-101(66)5)93-83(113)77-98-69(52-103(77)7)96-72(107)18-21-88-79(109)65-44-57(48-100(65)4)92-82(112)75-87-22-24-99(75)3/h10-15,22,24,42-52,94H,16-21,23,25-41H2,1-9H3,(H,86,105)(H,88,109)(H,89,110)(H,90,111)(H,91,108)(H,92,112)(H,93,113)(H,95,106)(H,96,107).
What are the key properties of 4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-methylsulfonylphenyl]-6-methyl-N-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-methylsulfonylphenyl]-6-methyl-N-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide has a molecular weight of 1782.93 g/mol, XLogP of 5.08, 52 rotatable bonds, 10 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-methylsulfonylphenyl]-6-methyl-N-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide is sourced from PubChem (CID 168980310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).