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

C84H102FN21O20 — CID 171431998

IUPAC4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-N-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[1-methyl-4-[[4-[[[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]methyl]triazole-1-carbonyl]amino]imidazole-2-carbonyl]amino]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(C(C)(C)O)cc1-c1cn(C)c(=O)c2[nH]c(C(=O)Nc3ccc(OCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)c4nc(NC(=O)n5cc(CNC(=O)c6cc(NC(=O)c7nc(NC(=O)CCNC(=O)c8cc(NC(=O)c9nccn9C)cn8C)cn7C)cn6C)nn5)cn4C)cc3)cc12
InChIInChI=1S/C84H102FN21O20/c1-52-39-55(85)40-53(2)72(52)126-67-16-11-54(84(3,4)116)41-61(67)63-49-105(10)82(114)71-62(63)44-64(93-71)76(108)90-56-12-14-60(15-13-56)125-38-37-124-36-35-123-34-33-122-32-31-121-30-29-120-28-27-119-26-25-118-24-23-117-22-20-88-79(111)74-96-69(51-103(74)8)97-83(115)106-48-59(98-99-106)45-89-78(110)66-43-58(47-102(66)7)92-81(113)75-95-68(50-104(75)9)94-70(107)17-18-87-77(109)65-42-57(46-101(65)6)91-80(112)73-86-19-21-100(73)5/h11-16,19,21,39-44,46-51,93,116H,17-18,20,22-38,45H2,1-10H3,(H,87,109)(H,88,111)(H,89,110)(H,90,108)(H,91,112)(H,92,113)(H,94,107)(H,97,115)
InChIKeyPMZHXDXTJADCCH-UHFFFAOYSA-N
MW1744.86 g/mol
LogP6.25
Rot. Bonds48

About 4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-N-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[1-methyl-4-[[4-[[[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]methyl]triazole-1-carbonyl]amino]imidazole-2-carbonyl]amino]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-(2-hydroxypropan-2-yl)phenyl]-6-methyl-N-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[1-methyl-4-[[4-[[[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]methyl]triazole-1-carbonyl]amino]imidazole-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (PubChem CID 171431998) has the molecular formula C84H102FN21O20 and a molecular weight of 1744.86 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-[2-[2-[2-[2-[2-[2-[[1-methyl-4-[[4-[[[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]methyl]triazole-1-carbonyl]amino]imidazole-2-carbonyl]amino]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-(2-hydroxypropan-2-yl)phenyl]-6-methyl-N-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[1-methyl-4-[[4-[[[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]methyl]triazole-1-carbonyl]amino]imidazole-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
PubChem CID171431998
Molecular FormulaC84H102FN21O20
Molecular Weight1744.86 g/mol
Exact Mass1743.76
IUPAC Name4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-N-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[1-methyl-4-[[4-[[[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]methyl]triazole-1-carbonyl]amino]imidazole-2-carbonyl]amino]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(C(C)(C)O)cc1-c1cn(C)c(=O)c2[nH]c(C(=O)Nc3ccc(OCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)c4nc(NC(=O)n5cc(CNC(=O)c6cc(NC(=O)c7nc(NC(=O)CCNC(=O)c8cc(NC(=O)c9nccn9C)cn8C)cn7C)cn6C)nn5)cn4C)cc3)cc12
InChIInChI=1S/C84H102FN21O20/c1-52-39-55(85)40-53(2)72(52)126-67-16-11-54(84(3,4)116)41-61(67)63-49-105(10)82(114)71-62(63)44-64(93-71)76(108)90-56-12-14-60(15-13-56)125-38-37-124-36-35-123-34-33-122-32-31-121-30-29-120-28-27-119-26-25-118-24-23-117-22-20-88-79(111)74-96-69(51-103(74)8)97-83(115)106-48-59(98-99-106)45-89-78(110)66-43-58(47-102(66)7)92-81(113)75-95-68(50-104(75)9)94-70(107)17-18-87-77(109)65-42-57(46-101(65)6)91-80(112)73-86-19-21-100(73)5/h11-16,19,21,39-44,46-51,93,116H,17-18,20,22-38,45H2,1-10H3,(H,87,109)(H,88,111)(H,89,110)(H,90,108)(H,91,112)(H,92,113)(H,94,107)(H,97,115)
InChIKeyPMZHXDXTJADCCH-UHFFFAOYSA-N
XLogP6.25
TPSA477.15 Ų
H-Bond Donors10
H-Bond Acceptors32
Rotatable Bonds48
Heavy Atoms126
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001744.86
LogP ≤ 56.25
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1032

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]-6-methyl-N-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[1-methyl-4-[[4-[[[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]methyl]triazole-1-carbonyl]amino]imidazole-2-carbonyl]amino]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-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-N-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[1-methyl-4-[[4-[[[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]methyl]triazole-1-carbonyl]amino]imidazole-2-carbonyl]amino]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-(2-hydroxypropan-2-yl)phenyl]-6-methyl-N-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[1-methyl-4-[[4-[[[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]methyl]triazole-1-carbonyl]amino]imidazole-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (CID 171431998) is 4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-N-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[1-methyl-4-[[4-[[[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]methyl]triazole-1-carbonyl]amino]imidazole-2-carbonyl]amino]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-(2-hydroxypropan-2-yl)phenyl]-6-methyl-N-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[1-methyl-4-[[4-[[[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]methyl]triazole-1-carbonyl]amino]imidazole-2-carbonyl]amino]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-(2-hydroxypropan-2-yl)phenyl]-6-methyl-N-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[1-methyl-4-[[4-[[[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]methyl]triazole-1-carbonyl]amino]imidazole-2-carbonyl]amino]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(C(C)(C)O)cc1-c1cn(C)c(=O)c2[nH]c(C(=O)Nc3ccc(OCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)c4nc(NC(=O)n5cc(CNC(=O)c6cc(NC(=O)c7nc(NC(=O)CCNC(=O)c8cc(NC(=O)c9nccn9C)cn8C)cn7C)cn6C)nn5)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-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[1-methyl-4-[[4-[[[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]methyl]triazole-1-carbonyl]amino]imidazole-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
The InChIKey is PMZHXDXTJADCCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H102FN21O20/c1-52-39-55(85)40-53(2)72(52)126-67-16-11-54(84(3,4)116)41-61(67)63-49-105(10)82(114)71-62(63)44-64(93-71)76(108)90-56-12-14-60(15-13-56)125-38-37-124-36-35-123-34-33-122-32-31-121-30-29-120-28-27-119-26-25-118-24-23-117-22-20-88-79(111)74-96-69(51-103(74)8)97-83(115)106-48-59(98-99-106)45-89-78(110)66-43-58(47-102(66)7)92-81(113)75-95-68(50-104(75)9)94-70(107)17-18-87-77(109)65-42-57(46-101(65)6)91-80(112)73-86-19-21-100(73)5/h11-16,19,21,39-44,46-51,93,116H,17-18,20,22-38,45H2,1-10H3,(H,87,109)(H,88,111)(H,89,110)(H,90,108)(H,91,112)(H,92,113)(H,94,107)(H,97,115).
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-[2-[2-[2-[2-[2-[2-[[1-methyl-4-[[4-[[[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]methyl]triazole-1-carbonyl]amino]imidazole-2-carbonyl]amino]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-(2-hydroxypropan-2-yl)phenyl]-6-methyl-N-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[1-methyl-4-[[4-[[[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]methyl]triazole-1-carbonyl]amino]imidazole-2-carbonyl]amino]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 1744.86 g/mol, XLogP of 6.25, 48 rotatable bonds, 10 hydrogen bond donors, and 32 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-[2-[2-[2-[2-[2-[2-[[1-methyl-4-[[4-[[[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]methyl]triazole-1-carbonyl]amino]imidazole-2-carbonyl]amino]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 171431998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).