4-[5-ethylsulfonyl-2-(4-fluoro-2,6-dimethylphenoxy)phenyl]-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

C85H106FN19O22S — CID 168980355

IUPAC4-[5-ethylsulfonyl-2-(4-fluoro-2,6-dimethylphenoxy)phenyl]-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
SMILESCCS(=O)(=O)c1ccc(Oc2c(C)cc(F)cc2C)c(-c2cn(C)c(=O)c3[nH]c(C(=O)Nc4ccc(OCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCNC(=O)c5nc(NC(=O)CCNC(=O)c6cc(NC(=O)c7nc(NC(=O)CCNC(=O)c8cc(NC(=O)c9nccn9C)cn8C)cn7C)cn6C)cn5C)cc4)cc23)c1
InChIInChI=1S/C85H106FN19O22S/c1-10-128(116,117)61-15-16-68(127-75-54(2)43-56(86)44-55(75)3)62(47-61)64-51-105(9)85(115)74-63(64)48-65(95-74)79(109)92-57-11-13-60(14-12-57)126-42-41-125-40-39-124-38-37-123-36-35-122-34-33-121-32-31-120-30-29-119-28-27-118-26-24-87-71(106)17-20-91-82(112)77-98-69(52-103(77)7)96-72(107)18-21-90-81(111)67-46-59(50-102(67)6)94-84(114)78-99-70(53-104(78)8)97-73(108)19-22-89-80(110)66-45-58(49-101(66)5)93-83(113)76-88-23-25-100(76)4/h11-16,23,25,43-53,95H,10,17-22,24,26-42H2,1-9H3,(H,87,106)(H,89,110)(H,90,111)(H,91,112)(H,92,109)(H,93,113)(H,94,114)(H,96,107)(H,97,108)
InChIKeyZNGPNNPFVXIQGU-UHFFFAOYSA-N
MW1796.96 g/mol
LogP5.47
Rot. Bonds53

About 4-[5-ethylsulfonyl-2-(4-fluoro-2,6-dimethylphenoxy)phenyl]-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-[5-ethylsulfonyl-2-(4-fluoro-2,6-dimethylphenoxy)phenyl]-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 168980355) has the molecular formula C85H106FN19O22S and a molecular weight of 1796.96 g/mol. Its IUPAC name is 4-[5-ethylsulfonyl-2-(4-fluoro-2,6-dimethylphenoxy)phenyl]-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-[5-ethylsulfonyl-2-(4-fluoro-2,6-dimethylphenoxy)phenyl]-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 CID168980355
Molecular FormulaC85H106FN19O22S
Molecular Weight1796.96 g/mol
Exact Mass1795.75
IUPAC Name4-[5-ethylsulfonyl-2-(4-fluoro-2,6-dimethylphenoxy)phenyl]-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
SMILESCCS(=O)(=O)c1ccc(Oc2c(C)cc(F)cc2C)c(-c2cn(C)c(=O)c3[nH]c(C(=O)Nc4ccc(OCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCNC(=O)c5nc(NC(=O)CCNC(=O)c6cc(NC(=O)c7nc(NC(=O)CCNC(=O)c8cc(NC(=O)c9nccn9C)cn8C)cn7C)cn6C)cn5C)cc4)cc23)c1
InChIInChI=1S/C85H106FN19O22S/c1-10-128(116,117)61-15-16-68(127-75-54(2)43-56(86)44-55(75)3)62(47-61)64-51-105(9)85(115)74-63(64)48-65(95-74)79(109)92-57-11-13-60(14-12-57)126-42-41-125-40-39-124-38-37-123-36-35-122-34-33-121-32-31-120-30-29-119-28-27-118-26-24-87-71(106)17-20-91-82(112)77-98-69(52-103(77)7)96-72(107)18-21-90-81(111)67-46-59(50-102(67)6)94-84(114)78-99-70(53-104(78)8)97-73(108)19-22-89-80(110)66-45-58(49-101(66)5)93-83(113)76-88-23-25-100(76)4/h11-16,23,25,43-53,95H,10,17-22,24,26-42H2,1-9H3,(H,87,106)(H,89,110)(H,90,111)(H,91,112)(H,92,109)(H,93,113)(H,94,114)(H,96,107)(H,97,108)
InChIKeyZNGPNNPFVXIQGU-UHFFFAOYSA-N
XLogP5.47
TPSA489.45 Ų
H-Bond Donors10
H-Bond Acceptors31
Rotatable Bonds53
Heavy Atoms128
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001796.96
LogP ≤ 55.47
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

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

Analyze 4-[5-ethylsulfonyl-2-(4-fluoro-2,6-dimethylphenoxy)phenyl]-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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-ethylsulfonyl-2-(4-fluoro-2,6-dimethylphenoxy)phenyl]-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-[5-ethylsulfonyl-2-(4-fluoro-2,6-dimethylphenoxy)phenyl]-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 168980355) is 4-[5-ethylsulfonyl-2-(4-fluoro-2,6-dimethylphenoxy)phenyl]-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-[5-ethylsulfonyl-2-(4-fluoro-2,6-dimethylphenoxy)phenyl]-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-[5-ethylsulfonyl-2-(4-fluoro-2,6-dimethylphenoxy)phenyl]-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 CCS(=O)(=O)c1ccc(Oc2c(C)cc(F)cc2C)c(-c2cn(C)c(=O)c3[nH]c(C(=O)Nc4ccc(OCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCNC(=O)c5nc(NC(=O)CCNC(=O)c6cc(NC(=O)c7nc(NC(=O)CCNC(=O)c8cc(NC(=O)c9nccn9C)cn8C)cn7C)cn6C)cn5C)cc4)cc23)c1.
What is the InChIKey of 4-[5-ethylsulfonyl-2-(4-fluoro-2,6-dimethylphenoxy)phenyl]-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 ZNGPNNPFVXIQGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C85H106FN19O22S/c1-10-128(116,117)61-15-16-68(127-75-54(2)43-56(86)44-55(75)3)62(47-61)64-51-105(9)85(115)74-63(64)48-65(95-74)79(109)92-57-11-13-60(14-12-57)126-42-41-125-40-39-124-38-37-123-36-35-122-34-33-121-32-31-120-30-29-119-28-27-118-26-24-87-71(106)17-20-91-82(112)77-98-69(52-103(77)7)96-72(107)18-21-90-81(111)67-46-59(50-102(67)6)94-84(114)78-99-70(53-104(78)8)97-73(108)19-22-89-80(110)66-45-58(49-101(66)5)93-83(113)76-88-23-25-100(76)4/h11-16,23,25,43-53,95H,10,17-22,24,26-42H2,1-9H3,(H,87,106)(H,89,110)(H,90,111)(H,91,112)(H,92,109)(H,93,113)(H,94,114)(H,96,107)(H,97,108).
What are the key properties of 4-[5-ethylsulfonyl-2-(4-fluoro-2,6-dimethylphenoxy)phenyl]-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-[5-ethylsulfonyl-2-(4-fluoro-2,6-dimethylphenoxy)phenyl]-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 1796.96 g/mol, XLogP of 5.47, 53 rotatable bonds, 10 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-ethylsulfonyl-2-(4-fluoro-2,6-dimethylphenoxy)phenyl]-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 168980355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).