N-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[4-[3-[[(Z)-2-[ethenyl(methyl)amino]-3-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]prop-2-enoyl]amino]propanoylamino]-1-methylimidazole-2-carbonyl]amino]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-hydroxyphenyl]-4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide

C86H110FN19O22 — CID 177094895

About N-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[4-[3-[[(Z)-2-[ethenyl(methyl)amino]-3-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]prop-2-enoyl]amino]propanoylamino]-1-methylimidazole-2-carbonyl]amino]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-hydroxyphenyl]-4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide

N-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[4-[3-[[(Z)-2-[ethenyl(methyl)amino]-3-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]prop-2-enoyl]amino]propanoylamino]-1-methylimidazole-2-carbonyl]amino]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-hydroxyphenyl]-4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (PubChem CID 177094895) has the molecular formula C86H110FN19O22 and a molecular weight of 1780.93 g/mol. Its IUPAC name is N-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[4-[3-[[(Z)-2-[ethenyl(methyl)amino]-3-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]prop-2-enoyl]amino]propanoylamino]-1-methylimidazole-2-carbonyl]amino]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-hydroxyphenyl]-4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[4-[3-[[(Z)-2-[ethenyl(methyl)amino]-3-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]prop-2-enoyl]amino]propanoylamino]-1-methylimidazole-2-carbonyl]amino]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-hydroxyphenyl]-4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
• PubChem CID: 177094895
• Molecular Formula: C86H110FN19O22
• Molecular Weight: 1780.93 g/mol
• Exact Mass: 1779.81
• IUPAC Name: N-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[4-[3-[[(Z)-2-[ethenyl(methyl)amino]-3-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]prop-2-enoyl]amino]propanoylamino]-1-methylimidazole-2-carbonyl]amino]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-hydroxyphenyl]-4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
• SMILES: C=CN(C)/C(=C\NC(=O)c1nc(NC(=O)CCNC(=O)c2cc(NC(=O)c3nccn3C)cn2C)cn1C)C(=O)NCCC(=O)Nc1cn(C)c(C(=O)NCCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOc2ccc(NC(=O)c3cc4c(-c5cc(C(C)(C)O)ccc5Oc5c(C)cc(F)cc5C)cn(C)c(=O)c4[nH]3)cc2O)n1
• InChI: InChI=1S/C86H110FN19O22/c1-12-101(6)65(49-93-83(115)78-100-70(53-105(78)10)98-72(109)18-21-90-80(112)64-46-59(50-103(64)8)95-84(116)76-89-23-25-102(76)7)81(113)91-22-19-73(110)97-69-52-104(9)77(99-69)82(114)92-20-17-71(108)88-24-26-119-27-28-120-29-30-121-31-32-122-33-34-123-35-36-124-37-38-125-39-40-126-41-42-127-68-16-14-58(47-66(68)107)94-79(111)63-48-61-62(51-106(11)85(117)74(61)96-63)60-45-56(86(4,5)118)13-15-67(60)128-75-54(2)43-57(87)44-55(75)3/h12-16,23,25,43-53,96,107,118H,1,17-22,24,26-42H2,2-11H3,(H,88,108)(H,90,112)(H,91,113)(H,92,114)(H,93,115)(H,94,111)(H,95,116)(H,97,110)(H,98,109)/b65-49-
• InChIKey: MJXBBXXMQFVQNF-DXSILYKISA-N
• XLogP: 5.06
• TPSA: 494.08 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 31
• Rotatable Bonds: 54
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1780.93
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[4-[3-[[(Z)-2-[ethenyl(methyl)amino]-3-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]prop-2-enoyl]amino]propanoylamino]-1-methylimidazole-2-carbonyl]amino]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-hydroxyphenyl]-4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?

The IUPAC name of N-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[4-[3-[[(Z)-2-[ethenyl(methyl)amino]-3-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]prop-2-enoyl]amino]propanoylamino]-1-methylimidazole-2-carbonyl]amino]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-hydroxyphenyl]-4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (CID 177094895) is N-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[4-[3-[[(Z)-2-[ethenyl(methyl)amino]-3-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]prop-2-enoyl]amino]propanoylamino]-1-methylimidazole-2-carbonyl]amino]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-hydroxyphenyl]-4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide.

What is the SMILES notation for N-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[4-[3-[[(Z)-2-[ethenyl(methyl)amino]-3-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]prop-2-enoyl]amino]propanoylamino]-1-methylimidazole-2-carbonyl]amino]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-hydroxyphenyl]-4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?

The canonical SMILES for N-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[4-[3-[[(Z)-2-[ethenyl(methyl)amino]-3-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]prop-2-enoyl]amino]propanoylamino]-1-methylimidazole-2-carbonyl]amino]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-hydroxyphenyl]-4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide is C=CN(C)/C(=C\NC(=O)c1nc(NC(=O)CCNC(=O)c2cc(NC(=O)c3nccn3C)cn2C)cn1C)C(=O)NCCC(=O)Nc1cn(C)c(C(=O)NCCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOc2ccc(NC(=O)c3cc4c(-c5cc(C(C)(C)O)ccc5Oc5c(C)cc(F)cc5C)cn(C)c(=O)c4[nH]3)cc2O)n1.

What is the InChIKey of N-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[4-[3-[[(Z)-2-[ethenyl(methyl)amino]-3-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]prop-2-enoyl]amino]propanoylamino]-1-methylimidazole-2-carbonyl]amino]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-hydroxyphenyl]-4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?

The InChIKey is MJXBBXXMQFVQNF-DXSILYKISA-N. The full InChI is InChI=1S/C86H110FN19O22/c1-12-101(6)65(49-93-83(115)78-100-70(53-105(78)10)98-72(109)18-21-90-80(112)64-46-59(50-103(64)8)95-84(116)76-89-23-25-102(76)7)81(113)91-22-19-73(110)97-69-52-104(9)77(99-69)82(114)92-20-17-71(108)88-24-26-119-27-28-120-29-30-121-31-32-122-33-34-123-35-36-124-37-38-125-39-40-126-41-42-127-68-16-14-58(47-66(68)107)94-79(111)63-48-61-62(51-106(11)85(117)74(61)96-63)60-45-56(86(4,5)118)13-15-67(60)128-75-54(2)43-57(87)44-55(75)3/h12-16,23,25,43-53,96,107,118H,1,17-22,24,26-42H2,2-11H3,(H,88,108)(H,90,112)(H,91,113)(H,92,114)(H,93,115)(H,94,111)(H,95,116)(H,97,110)(H,98,109)/b65-49-.

What are the key properties of N-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[4-[3-[[(Z)-2-[ethenyl(methyl)amino]-3-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]prop-2-enoyl]amino]propanoylamino]-1-methylimidazole-2-carbonyl]amino]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-hydroxyphenyl]-4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?

N-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[4-[3-[[(Z)-2-[ethenyl(methyl)amino]-3-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]prop-2-enoyl]amino]propanoylamino]-1-methylimidazole-2-carbonyl]amino]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-hydroxyphenyl]-4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide has a molecular weight of 1780.93 g/mol, XLogP of 5.06, 54 rotatable bonds, 12 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[4-[3-[[(Z)-2-[ethenyl(methyl)amino]-3-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]prop-2-enoyl]amino]propanoylamino]-1-methylimidazole-2-carbonyl]amino]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-hydroxyphenyl]-4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide is sourced from PubChem (CID 177094895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).