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

C82H93FN20O15 — CID 171431909

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

4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-N-[4-[5-[methyl-[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]ethyl]amino]penta-1,3-diynyl]phenyl]-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (PubChem CID 171431909) has the molecular formula C82H93FN20O15 and a molecular weight of 1617.77 g/mol. Its IUPAC name is 4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-N-[4-[5-[methyl-[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]ethyl]amino]penta-1,3-diynyl]phenyl]-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-N-[4-[5-[methyl-[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]ethyl]amino]penta-1,3-diynyl]phenyl]-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
• PubChem CID: 171431909
• Molecular Formula: C82H93FN20O15
• Molecular Weight: 1617.77 g/mol
• Exact Mass: 1616.71
• IUPAC Name: 4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-N-[4-[5-[methyl-[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]ethyl]amino]penta-1,3-diynyl]phenyl]-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
• SMILES: Cc1cc(F)cc(C)c1Oc1ccc(C(C)(C)O)cc1-c1cn(C)c(=O)c2[nH]c(C(=O)Nc3ccc(C#CC#CCN(C)CCOCCOCCOCCNC(=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
• InChI: InChI=1S/C82H93FN20O15/c1-50-39-54(83)40-51(2)71(50)118-64-21-18-53(82(3,4)114)41-58(64)60-47-103(11)81(113)70-59(60)44-61(92-70)75(107)89-55-19-16-52(17-20-55)15-13-12-14-30-97(5)32-34-116-36-38-117-37-35-115-33-29-84-67(104)22-25-88-78(110)73-95-65(48-101(73)9)93-68(105)23-26-87-77(109)63-43-57(46-100(63)8)91-80(112)74-96-66(49-102(74)10)94-69(106)24-27-86-76(108)62-42-56(45-99(62)7)90-79(111)72-85-28-31-98(72)6/h16-21,28,31,39-49,92,114H,22-27,29-30,32-38H2,1-11H3,(H,84,104)(H,86,108)(H,87,109)(H,88,110)(H,89,107)(H,90,111)(H,91,112)(H,93,105)(H,94,106)
• InChIKey: SBZVZTOXRCMYEB-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 423.40 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 25
• Rotatable Bonds: 37
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1617.77
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-N-[4-[5-[methyl-[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]ethyl]amino]penta-1,3-diynyl]phenyl]-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]-6-methyl-N-[4-[5-[methyl-[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]ethyl]amino]penta-1,3-diynyl]phenyl]-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (CID 171431909) is 4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-N-[4-[5-[methyl-[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]ethyl]amino]penta-1,3-diynyl]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-(2-hydroxypropan-2-yl)phenyl]-6-methyl-N-[4-[5-[methyl-[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]ethyl]amino]penta-1,3-diynyl]phenyl]-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]-6-methyl-N-[4-[5-[methyl-[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]ethyl]amino]penta-1,3-diynyl]phenyl]-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide is Cc1cc(F)cc(C)c1Oc1ccc(C(C)(C)O)cc1-c1cn(C)c(=O)c2[nH]c(C(=O)Nc3ccc(C#CC#CCN(C)CCOCCOCCOCCNC(=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-(2-hydroxypropan-2-yl)phenyl]-6-methyl-N-[4-[5-[methyl-[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]ethyl]amino]penta-1,3-diynyl]phenyl]-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?

The InChIKey is SBZVZTOXRCMYEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H93FN20O15/c1-50-39-54(83)40-51(2)71(50)118-64-21-18-53(82(3,4)114)41-58(64)60-47-103(11)81(113)70-59(60)44-61(92-70)75(107)89-55-19-16-52(17-20-55)15-13-12-14-30-97(5)32-34-116-36-38-117-37-35-115-33-29-84-67(104)22-25-88-78(110)73-95-65(48-101(73)9)93-68(105)23-26-87-77(109)63-43-57(46-100(63)8)91-80(112)74-96-66(49-102(74)10)94-69(106)24-27-86-76(108)62-42-56(45-99(62)7)90-79(111)72-85-28-31-98(72)6/h16-21,28,31,39-49,92,114H,22-27,29-30,32-38H2,1-11H3,(H,84,104)(H,86,108)(H,87,109)(H,88,110)(H,89,107)(H,90,111)(H,91,112)(H,93,105)(H,94,106).

What are the key properties of 4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-N-[4-[5-[methyl-[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]ethyl]amino]penta-1,3-diynyl]phenyl]-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?

4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-N-[4-[5-[methyl-[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]ethyl]amino]penta-1,3-diynyl]phenyl]-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide has a molecular weight of 1617.77 g/mol, XLogP of 5.73, 37 rotatable bonds, 11 hydrogen bond donors, and 25 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]-6-methyl-N-[4-[5-[methyl-[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]ethyl]amino]penta-1,3-diynyl]phenyl]-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide is sourced from PubChem (CID 171431909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).