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

C90H106FN21O15 — CID 171432039

About 4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-N-[4-[2-[2-[2-[4-[4-[1-[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]ethyl]piperidin-4-yl]buta-1,3-diynyl]piperidin-1-yl]ethoxy]ethoxy]ethoxy]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-[2-[2-[2-[4-[4-[1-[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]ethyl]piperidin-4-yl]buta-1,3-diynyl]piperidin-1-yl]ethoxy]ethoxy]ethoxy]phenyl]-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (PubChem CID 171432039) has the molecular formula C90H106FN21O15 and a molecular weight of 1740.97 g/mol. Its IUPAC name is 4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-N-[4-[2-[2-[2-[4-[4-[1-[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]ethyl]piperidin-4-yl]buta-1,3-diynyl]piperidin-1-yl]ethoxy]ethoxy]ethoxy]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-[2-[2-[2-[4-[4-[1-[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]ethyl]piperidin-4-yl]buta-1,3-diynyl]piperidin-1-yl]ethoxy]ethoxy]ethoxy]phenyl]-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
• PubChem CID: 171432039
• Molecular Formula: C90H106FN21O15
• Molecular Weight: 1740.97 g/mol
• Exact Mass: 1739.82
• IUPAC Name: 4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-N-[4-[2-[2-[2-[4-[4-[1-[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]ethyl]piperidin-4-yl]buta-1,3-diynyl]piperidin-1-yl]ethoxy]ethoxy]ethoxy]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(OCCOCCOCCN4CCC(C#CC#CC5CCN(CCNC(=O)CCNC(=O)c6nc(NC(=O)CCNC(=O)c7cc(NC(=O)c8nc(NC(=O)CCNC(=O)c9cc(NC(=O)c%10nccn%10C)cn9C)cn8C)cn7C)cn6C)CC5)CC4)cc3)cc12
• InChI: InChI=1S/C90H106FN21O15/c1-56-45-61(91)46-57(2)79(56)127-72-20-15-60(90(3,4)123)47-66(72)68-53-110(10)89(122)78-67(68)50-69(100-78)83(116)97-62-16-18-65(19-17-62)126-44-43-125-42-41-124-40-39-112-35-26-59(27-36-112)14-12-11-13-58-24-33-111(34-25-58)38-32-92-75(113)21-28-96-86(119)81-103-73(54-108(81)8)101-76(114)22-29-95-85(118)71-49-64(52-107(71)7)99-88(121)82-104-74(55-109(82)9)102-77(115)23-30-94-84(117)70-48-63(51-106(70)6)98-87(120)80-93-31-37-105(80)5/h15-20,31,37,45-55,58-59,100,123H,21-30,32-36,38-44H2,1-10H3,(H,92,113)(H,94,117)(H,95,118)(H,96,119)(H,97,116)(H,98,120)(H,99,121)(H,101,114)(H,102,115)
• InChIKey: KFUDVJKFJJZSBI-UHFFFAOYSA-N
• XLogP: 7.24
• TPSA: 426.64 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 26
• Rotatable Bonds: 37
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1740.97
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	26

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-[2-[2-[2-[4-[4-[1-[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]ethyl]piperidin-4-yl]buta-1,3-diynyl]piperidin-1-yl]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-(2-hydroxypropan-2-yl)phenyl]-6-methyl-N-[4-[2-[2-[2-[4-[4-[1-[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]ethyl]piperidin-4-yl]buta-1,3-diynyl]piperidin-1-yl]ethoxy]ethoxy]ethoxy]phenyl]-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (CID 171432039) is 4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-N-[4-[2-[2-[2-[4-[4-[1-[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]ethyl]piperidin-4-yl]buta-1,3-diynyl]piperidin-1-yl]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-(2-hydroxypropan-2-yl)phenyl]-6-methyl-N-[4-[2-[2-[2-[4-[4-[1-[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]ethyl]piperidin-4-yl]buta-1,3-diynyl]piperidin-1-yl]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-(2-hydroxypropan-2-yl)phenyl]-6-methyl-N-[4-[2-[2-[2-[4-[4-[1-[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]ethyl]piperidin-4-yl]buta-1,3-diynyl]piperidin-1-yl]ethoxy]ethoxy]ethoxy]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(OCCOCCOCCN4CCC(C#CC#CC5CCN(CCNC(=O)CCNC(=O)c6nc(NC(=O)CCNC(=O)c7cc(NC(=O)c8nc(NC(=O)CCNC(=O)c9cc(NC(=O)c%10nccn%10C)cn9C)cn8C)cn7C)cn6C)CC5)CC4)cc3)cc12.

What is the InChIKey of 4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-N-[4-[2-[2-[2-[4-[4-[1-[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]ethyl]piperidin-4-yl]buta-1,3-diynyl]piperidin-1-yl]ethoxy]ethoxy]ethoxy]phenyl]-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?

The InChIKey is KFUDVJKFJJZSBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H106FN21O15/c1-56-45-61(91)46-57(2)79(56)127-72-20-15-60(90(3,4)123)47-66(72)68-53-110(10)89(122)78-67(68)50-69(100-78)83(116)97-62-16-18-65(19-17-62)126-44-43-125-42-41-124-40-39-112-35-26-59(27-36-112)14-12-11-13-58-24-33-111(34-25-58)38-32-92-75(113)21-28-96-86(119)81-103-73(54-108(81)8)101-76(114)22-29-95-85(118)71-49-64(52-107(71)7)99-88(121)82-104-74(55-109(82)9)102-77(115)23-30-94-84(117)70-48-63(51-106(70)6)98-87(120)80-93-31-37-105(80)5/h15-20,31,37,45-55,58-59,100,123H,21-30,32-36,38-44H2,1-10H3,(H,92,113)(H,94,117)(H,95,118)(H,96,119)(H,97,116)(H,98,120)(H,99,121)(H,101,114)(H,102,115).

What are the key properties of 4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-N-[4-[2-[2-[2-[4-[4-[1-[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]ethyl]piperidin-4-yl]buta-1,3-diynyl]piperidin-1-yl]ethoxy]ethoxy]ethoxy]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-[2-[2-[2-[4-[4-[1-[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]ethyl]piperidin-4-yl]buta-1,3-diynyl]piperidin-1-yl]ethoxy]ethoxy]ethoxy]phenyl]-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide has a molecular weight of 1740.97 g/mol, XLogP of 7.24, 37 rotatable bonds, 11 hydrogen bond donors, and 26 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-[2-[2-[2-[4-[4-[1-[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]ethyl]piperidin-4-yl]buta-1,3-diynyl]piperidin-1-yl]ethoxy]ethoxy]ethoxy]phenyl]-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide is sourced from PubChem (CID 171432039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).