4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-N-[3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-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]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide

C99H134FN19O28 — CID 168980374

IUPAC4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-N-[3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-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]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
SMILESCOCCOCCOCCOCCOCCOCCOc1cc(NC(=O)c2cc3c(-c4cc(C(C)(C)O)ccc4Oc4c(C)cc(F)cc4C)cn(C)c(=O)c3[nH]2)ccc1OCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCNC(=O)c1nc(NC(=O)CCNC(=O)c2cc(NC(=O)c3nc(NC(=O)CCNC(=O)c4cc(NC(=O)c5nccn5C)cn4C)cn3C)cn2C)cn1C
InChIInChI=1S/C99H134FN19O28/c1-66-54-69(100)55-67(2)88(66)147-79-14-12-68(99(3,4)130)56-73(79)75-63-119(10)98(129)87-74(75)60-76(109-87)92(123)106-70-13-15-80(81(59-70)146-53-51-144-49-47-142-45-43-137-35-34-135-31-30-133-27-26-131-11)145-52-50-143-48-46-141-44-42-140-41-40-139-39-38-138-37-36-136-33-32-134-29-28-132-25-23-101-84(120)16-19-105-95(126)90-112-82(64-117(90)8)110-85(121)17-20-104-94(125)78-58-72(62-116(78)7)108-97(128)91-113-83(65-118(91)9)111-86(122)18-21-103-93(124)77-57-71(61-115(77)6)107-96(127)89-102-22-24-114(89)5/h12-15,22,24,54-65,109,130H,16-21,23,25-53H2,1-11H3,(H,101,120)(H,103,124)(H,104,125)(H,105,126)(H,106,123)(H,107,127)(H,108,128)(H,110,121)(H,111,122)
InChIKeyAUYYKHGKXBZOPA-UHFFFAOYSA-N
MW2057.26 g/mol
LogP6.02
Rot. Bonds71

About 4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-N-[3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-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]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide

4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-N-[3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-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]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (PubChem CID 168980374) has the molecular formula C99H134FN19O28 and a molecular weight of 2057.26 g/mol. Its IUPAC name is 4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-N-[3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-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]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-N-[3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-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]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
PubChem CID168980374
Molecular FormulaC99H134FN19O28
Molecular Weight2057.26 g/mol
Exact Mass2055.96
IUPAC Name4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-N-[3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-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]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
SMILESCOCCOCCOCCOCCOCCOCCOc1cc(NC(=O)c2cc3c(-c4cc(C(C)(C)O)ccc4Oc4c(C)cc(F)cc4C)cn(C)c(=O)c3[nH]2)ccc1OCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCNC(=O)c1nc(NC(=O)CCNC(=O)c2cc(NC(=O)c3nc(NC(=O)CCNC(=O)c4cc(NC(=O)c5nccn5C)cn4C)cn3C)cn2C)cn1C
InChIInChI=1S/C99H134FN19O28/c1-66-54-69(100)55-67(2)88(66)147-79-14-12-68(99(3,4)130)56-73(79)75-63-119(10)98(129)87-74(75)60-76(109-87)92(123)106-70-13-15-80(81(59-70)146-53-51-144-49-47-142-45-43-137-35-34-135-31-30-133-27-26-131-11)145-52-50-143-48-46-141-44-42-140-41-40-139-39-38-138-37-36-136-33-32-134-29-28-132-25-23-101-84(120)16-19-105-95(126)90-112-82(64-117(90)8)110-85(121)17-20-104-94(125)78-58-72(62-116(78)7)108-97(128)91-113-83(65-118(91)9)111-86(122)18-21-103-93(124)77-57-71(61-115(77)6)107-96(127)89-102-22-24-114(89)5/h12-15,22,24,54-65,109,130H,16-21,23,25-53H2,1-11H3,(H,101,120)(H,103,124)(H,104,125)(H,105,126)(H,106,123)(H,107,127)(H,108,128)(H,110,121)(H,111,122)
InChIKeyAUYYKHGKXBZOPA-UHFFFAOYSA-N
XLogP6.02
TPSA540.15 Ų
H-Bond Donors11
H-Bond Acceptors37
Rotatable Bonds71
Heavy Atoms147
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002057.26
LogP ≤ 56.02
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

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

Analyze 4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-N-[3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-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]-6-methyl-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-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-N-[3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-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]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
The IUPAC name of 4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-N-[3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-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]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (CID 168980374) is 4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-N-[3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-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]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide.
What is the SMILES notation for 4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-N-[3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-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]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
The canonical SMILES for 4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-N-[3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-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]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide is COCCOCCOCCOCCOCCOCCOc1cc(NC(=O)c2cc3c(-c4cc(C(C)(C)O)ccc4Oc4c(C)cc(F)cc4C)cn(C)c(=O)c3[nH]2)ccc1OCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCNC(=O)c1nc(NC(=O)CCNC(=O)c2cc(NC(=O)c3nc(NC(=O)CCNC(=O)c4cc(NC(=O)c5nccn5C)cn4C)cn3C)cn2C)cn1C.
What is the InChIKey of 4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-N-[3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-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]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
The InChIKey is AUYYKHGKXBZOPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C99H134FN19O28/c1-66-54-69(100)55-67(2)88(66)147-79-14-12-68(99(3,4)130)56-73(79)75-63-119(10)98(129)87-74(75)60-76(109-87)92(123)106-70-13-15-80(81(59-70)146-53-51-144-49-47-142-45-43-137-35-34-135-31-30-133-27-26-131-11)145-52-50-143-48-46-141-44-42-140-41-40-139-39-38-138-37-36-136-33-32-134-29-28-132-25-23-101-84(120)16-19-105-95(126)90-112-82(64-117(90)8)110-85(121)17-20-104-94(125)78-58-72(62-116(78)7)108-97(128)91-113-83(65-118(91)9)111-86(122)18-21-103-93(124)77-57-71(61-115(77)6)107-96(127)89-102-22-24-114(89)5/h12-15,22,24,54-65,109,130H,16-21,23,25-53H2,1-11H3,(H,101,120)(H,103,124)(H,104,125)(H,105,126)(H,106,123)(H,107,127)(H,108,128)(H,110,121)(H,111,122).
What are the key properties of 4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-N-[3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-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]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-N-[3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-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]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide has a molecular weight of 2057.26 g/mol, XLogP of 6.02, 71 rotatable bonds, 11 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-N-[3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-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]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide is sourced from PubChem (CID 168980374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).