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-[3-[[4-[[1-methyl-4-[3-[[4-[(1-methylimidazole-2-carbonyl)amino]-1H-pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]-1H-pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide

C81H99FN18O20 — CID 168980317

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-[3-[[4-[[1-methyl-4-[3-[[4-[(1-methylimidazole-2-carbonyl)amino]-1H-pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]-1H-pyrrole-2-carbonyl]amino]propanoylamino]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)CCNC(=O)c5cc(NC(=O)c6nc(NC(=O)CCNC(=O)c7cc(NC(=O)c8nccn8C)c[nH]7)cn6C)c[nH]5)cn4C)cc3)cc12
InChIInChI=1S/C81H99FN18O20/c1-50-39-53(82)40-51(2)70(50)120-64-14-9-52(81(3,4)110)41-58(64)60-47-100(8)80(109)69-59(60)44-63(92-69)76(105)89-54-10-12-57(13-11-54)119-38-37-118-36-35-117-34-33-116-32-31-115-30-29-114-28-27-113-26-25-112-24-23-111-22-20-86-77(106)72-95-65(48-98(72)6)93-67(101)15-17-85-75(104)62-43-56(46-88-62)91-79(108)73-96-66(49-99(73)7)94-68(102)16-18-84-74(103)61-42-55(45-87-61)90-78(107)71-83-19-21-97(71)5/h9-14,19,21,39-49,87-88,92,110H,15-18,20,22-38H2,1-8H3,(H,84,103)(H,85,104)(H,86,106)(H,89,105)(H,90,107)(H,91,108)(H,93,101)(H,94,102)
InChIKeySRZGGNSQSFIBDK-UHFFFAOYSA-N
MW1663.79 g/mol
LogP6.38
Rot. Bonds49

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-[3-[[4-[[1-methyl-4-[3-[[4-[(1-methylimidazole-2-carbonyl)amino]-1H-pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]-1H-pyrrole-2-carbonyl]amino]propanoylamino]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-[3-[[4-[[1-methyl-4-[3-[[4-[(1-methylimidazole-2-carbonyl)amino]-1H-pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]-1H-pyrrole-2-carbonyl]amino]propanoylamino]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 168980317) has the molecular formula C81H99FN18O20 and a molecular weight of 1663.79 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-[3-[[4-[[1-methyl-4-[3-[[4-[(1-methylimidazole-2-carbonyl)amino]-1H-pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]-1H-pyrrole-2-carbonyl]amino]propanoylamino]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-[3-[[4-[[1-methyl-4-[3-[[4-[(1-methylimidazole-2-carbonyl)amino]-1H-pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]-1H-pyrrole-2-carbonyl]amino]propanoylamino]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 CID168980317
Molecular FormulaC81H99FN18O20
Molecular Weight1663.79 g/mol
Exact Mass1662.73
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-[3-[[4-[[1-methyl-4-[3-[[4-[(1-methylimidazole-2-carbonyl)amino]-1H-pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]-1H-pyrrole-2-carbonyl]amino]propanoylamino]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)CCNC(=O)c5cc(NC(=O)c6nc(NC(=O)CCNC(=O)c7cc(NC(=O)c8nccn8C)c[nH]7)cn6C)c[nH]5)cn4C)cc3)cc12
InChIInChI=1S/C81H99FN18O20/c1-50-39-53(82)40-51(2)70(50)120-64-14-9-52(81(3,4)110)41-58(64)60-47-100(8)80(109)69-59(60)44-63(92-69)76(105)89-54-10-12-57(13-11-54)119-38-37-118-36-35-117-34-33-116-32-31-115-30-29-114-28-27-113-26-25-112-24-23-111-22-20-86-77(106)72-95-65(48-98(72)6)93-67(101)15-17-85-75(104)62-43-56(46-88-62)91-79(108)73-96-66(49-99(73)7)94-68(102)16-18-84-74(103)61-42-55(45-87-61)90-78(107)71-83-19-21-97(71)5/h9-14,19,21,39-49,87-88,92,110H,15-18,20,22-38H2,1-8H3,(H,84,103)(H,85,104)(H,86,106)(H,89,105)(H,90,107)(H,91,108)(H,93,101)(H,94,102)
InChIKeySRZGGNSQSFIBDK-UHFFFAOYSA-N
XLogP6.38
TPSA468.16 Ų
H-Bond Donors12
H-Bond Acceptors27
Rotatable Bonds49
Heavy Atoms120
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001663.79
LogP ≤ 56.38
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1027

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-[3-[[4-[[1-methyl-4-[3-[[4-[(1-methylimidazole-2-carbonyl)amino]-1H-pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]-1H-pyrrole-2-carbonyl]amino]propanoylamino]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-[3-[[4-[[1-methyl-4-[3-[[4-[(1-methylimidazole-2-carbonyl)amino]-1H-pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]-1H-pyrrole-2-carbonyl]amino]propanoylamino]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-[3-[[4-[[1-methyl-4-[3-[[4-[(1-methylimidazole-2-carbonyl)amino]-1H-pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]-1H-pyrrole-2-carbonyl]amino]propanoylamino]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 168980317) 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-[3-[[4-[[1-methyl-4-[3-[[4-[(1-methylimidazole-2-carbonyl)amino]-1H-pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]-1H-pyrrole-2-carbonyl]amino]propanoylamino]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-[3-[[4-[[1-methyl-4-[3-[[4-[(1-methylimidazole-2-carbonyl)amino]-1H-pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]-1H-pyrrole-2-carbonyl]amino]propanoylamino]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-[3-[[4-[[1-methyl-4-[3-[[4-[(1-methylimidazole-2-carbonyl)amino]-1H-pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]-1H-pyrrole-2-carbonyl]amino]propanoylamino]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)CCNC(=O)c5cc(NC(=O)c6nc(NC(=O)CCNC(=O)c7cc(NC(=O)c8nccn8C)c[nH]7)cn6C)c[nH]5)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-[3-[[4-[[1-methyl-4-[3-[[4-[(1-methylimidazole-2-carbonyl)amino]-1H-pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]-1H-pyrrole-2-carbonyl]amino]propanoylamino]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 SRZGGNSQSFIBDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H99FN18O20/c1-50-39-53(82)40-51(2)70(50)120-64-14-9-52(81(3,4)110)41-58(64)60-47-100(8)80(109)69-59(60)44-63(92-69)76(105)89-54-10-12-57(13-11-54)119-38-37-118-36-35-117-34-33-116-32-31-115-30-29-114-28-27-113-26-25-112-24-23-111-22-20-86-77(106)72-95-65(48-98(72)6)93-67(101)15-17-85-75(104)62-43-56(46-88-62)91-79(108)73-96-66(49-99(73)7)94-68(102)16-18-84-74(103)61-42-55(45-87-61)90-78(107)71-83-19-21-97(71)5/h9-14,19,21,39-49,87-88,92,110H,15-18,20,22-38H2,1-8H3,(H,84,103)(H,85,104)(H,86,106)(H,89,105)(H,90,107)(H,91,108)(H,93,101)(H,94,102).
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-[3-[[4-[[1-methyl-4-[3-[[4-[(1-methylimidazole-2-carbonyl)amino]-1H-pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]-1H-pyrrole-2-carbonyl]amino]propanoylamino]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-[3-[[4-[[1-methyl-4-[3-[[4-[(1-methylimidazole-2-carbonyl)amino]-1H-pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]-1H-pyrrole-2-carbonyl]amino]propanoylamino]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 1663.79 g/mol, XLogP of 6.38, 49 rotatable bonds, 12 hydrogen bond donors, and 27 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-[3-[[4-[[1-methyl-4-[3-[[4-[(1-methylimidazole-2-carbonyl)amino]-1H-pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]-1H-pyrrole-2-carbonyl]amino]propanoylamino]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 168980317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).