N-[3-[[5-[[2-[[3-[2-[2-[4-[[2-[4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-2-yl]acetyl]amino]phenoxy]ethoxy]ethylamino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]-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]butanoylamino]imidazole-2-carboxamide

C88H100FN25O17 — CID 170691528

About N-[3-[[5-[[2-[[3-[2-[2-[4-[[2-[4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-2-yl]acetyl]amino]phenoxy]ethoxy]ethylamino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]-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]butanoylamino]imidazole-2-carboxamide

N-[3-[[5-[[2-[[3-[2-[2-[4-[[2-[4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-2-yl]acetyl]amino]phenoxy]ethoxy]ethylamino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]-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]butanoylamino]imidazole-2-carboxamide (PubChem CID 170691528) has the molecular formula C88H100FN25O17 and a molecular weight of 1798.92 g/mol. Its IUPAC name is N-[3-[[5-[[2-[[3-[2-[2-[4-[[2-[4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-2-yl]acetyl]amino]phenoxy]ethoxy]ethylamino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]-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]butanoylamino]imidazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[[5-[[2-[[3-[2-[2-[4-[[2-[4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-2-yl]acetyl]amino]phenoxy]ethoxy]ethylamino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]-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]butanoylamino]imidazole-2-carboxamide
• PubChem CID: 170691528
• Molecular Formula: C88H100FN25O17
• Molecular Weight: 1798.92 g/mol
• Exact Mass: 1797.77
• IUPAC Name: N-[3-[[5-[[2-[[3-[2-[2-[4-[[2-[4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-2-yl]acetyl]amino]phenoxy]ethoxy]ethylamino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]-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]butanoylamino]imidazole-2-carboxamide
• SMILES: Cc1cc(F)cc(C)c1Oc1ccc(C(C)(C)O)cc1-c1cn(C)c(=O)c2[nH]c(CC(=O)Nc3ccc(OCCOCCNC(=O)CCNC(=O)c4nc(NC(=O)c5cc(NC(=O)CCNC(=O)c6nc(NC(=O)CCCNC(=O)c7cc(NC(=O)c8nc(NC(=O)CCNC(=O)c9cc(NC(=O)c%10nccn%10C)cn9C)cn8C)cn7C)cn6C)cn5C)cn4C)cc3)cc12
• InChI: InChI=1S/C88H100FN25O17/c1-49-34-52(89)35-50(2)75(49)131-65-20-15-51(88(3,4)128)36-59(65)61-45-114(12)87(127)74-60(61)37-54(98-74)41-73(119)96-53-16-18-58(19-17-53)130-33-32-129-31-29-90-69(115)21-25-94-84(124)78-105-68(48-112(78)10)106-82(122)64-38-55(42-110(64)8)97-71(117)22-27-95-83(123)77-103-66(46-111(77)9)101-70(116)14-13-24-92-80(120)62-40-57(44-108(62)6)100-86(126)79-104-67(47-113(79)11)102-72(118)23-26-93-81(121)63-39-56(43-109(63)7)99-85(125)76-91-28-30-107(76)5/h15-20,28,30,34-40,42-48,98,128H,13-14,21-27,29,31-33,41H2,1-12H3,(H,90,115)(H,92,120)(H,93,121)(H,94,124)(H,95,123)(H,96,119)(H,97,117)(H,99,125)(H,100,126)(H,101,116)(H,102,118)(H,106,122)
• InChIKey: VUDRMBBAZQHWGD-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 520.98 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 29
• Rotatable Bonds: 40
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1798.92
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-[[2-[[3-[2-[2-[4-[[2-[4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-2-yl]acetyl]amino]phenoxy]ethoxy]ethylamino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]-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]butanoylamino]imidazole-2-carboxamide?

The IUPAC name of N-[3-[[5-[[2-[[3-[2-[2-[4-[[2-[4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-2-yl]acetyl]amino]phenoxy]ethoxy]ethylamino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]-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]butanoylamino]imidazole-2-carboxamide (CID 170691528) is N-[3-[[5-[[2-[[3-[2-[2-[4-[[2-[4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-2-yl]acetyl]amino]phenoxy]ethoxy]ethylamino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]-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]butanoylamino]imidazole-2-carboxamide.

What is the SMILES notation for N-[3-[[5-[[2-[[3-[2-[2-[4-[[2-[4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-2-yl]acetyl]amino]phenoxy]ethoxy]ethylamino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]-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]butanoylamino]imidazole-2-carboxamide?

The canonical SMILES for N-[3-[[5-[[2-[[3-[2-[2-[4-[[2-[4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-2-yl]acetyl]amino]phenoxy]ethoxy]ethylamino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]-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]butanoylamino]imidazole-2-carboxamide is Cc1cc(F)cc(C)c1Oc1ccc(C(C)(C)O)cc1-c1cn(C)c(=O)c2[nH]c(CC(=O)Nc3ccc(OCCOCCNC(=O)CCNC(=O)c4nc(NC(=O)c5cc(NC(=O)CCNC(=O)c6nc(NC(=O)CCCNC(=O)c7cc(NC(=O)c8nc(NC(=O)CCNC(=O)c9cc(NC(=O)c%10nccn%10C)cn9C)cn8C)cn7C)cn6C)cn5C)cn4C)cc3)cc12.

What is the InChIKey of N-[3-[[5-[[2-[[3-[2-[2-[4-[[2-[4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-2-yl]acetyl]amino]phenoxy]ethoxy]ethylamino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]-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]butanoylamino]imidazole-2-carboxamide?

The InChIKey is VUDRMBBAZQHWGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H100FN25O17/c1-49-34-52(89)35-50(2)75(49)131-65-20-15-51(88(3,4)128)36-59(65)61-45-114(12)87(127)74-60(61)37-54(98-74)41-73(119)96-53-16-18-58(19-17-53)130-33-32-129-31-29-90-69(115)21-25-94-84(124)78-105-68(48-112(78)10)106-82(122)64-38-55(42-110(64)8)97-71(117)22-27-95-83(123)77-103-66(46-111(77)9)101-70(116)14-13-24-92-80(120)62-40-57(44-108(62)6)100-86(126)79-104-67(47-113(79)11)102-72(118)23-26-93-81(121)63-39-56(43-109(63)7)99-85(125)76-91-28-30-107(76)5/h15-20,28,30,34-40,42-48,98,128H,13-14,21-27,29,31-33,41H2,1-12H3,(H,90,115)(H,92,120)(H,93,121)(H,94,124)(H,95,123)(H,96,119)(H,97,117)(H,99,125)(H,100,126)(H,101,116)(H,102,118)(H,106,122).

What are the key properties of N-[3-[[5-[[2-[[3-[2-[2-[4-[[2-[4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-2-yl]acetyl]amino]phenoxy]ethoxy]ethylamino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]-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]butanoylamino]imidazole-2-carboxamide?

N-[3-[[5-[[2-[[3-[2-[2-[4-[[2-[4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-2-yl]acetyl]amino]phenoxy]ethoxy]ethylamino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]-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]butanoylamino]imidazole-2-carboxamide has a molecular weight of 1798.92 g/mol, XLogP of 6.19, 40 rotatable bonds, 14 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[5-[[2-[[3-[2-[2-[4-[[2-[4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-2-yl]acetyl]amino]phenoxy]ethoxy]ethylamino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]-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]butanoylamino]imidazole-2-carboxamide is sourced from PubChem (CID 170691528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).