(2S,4R)-1-[2-[3-acetyl-5-[2-[[[2-[2-[2-[2-[[1-[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-hydroxypropoxy]-3-[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]amino]-2-hydroxyethoxy]ethoxy]ethoxy]acetyl]amino]methyl]pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide

C81H113BrF7N17O26 — CID 167221386

About (2S,4R)-1-[2-[3-acetyl-5-[2-[[[2-[2-[2-[2-[[1-[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-hydroxypropoxy]-3-[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]amino]-2-hydroxyethoxy]ethoxy]ethoxy]acetyl]amino]methyl]pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-acetyl-5-[2-[[[2-[2-[2-[2-[[1-[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-hydroxypropoxy]-3-[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]amino]-2-hydroxyethoxy]ethoxy]ethoxy]acetyl]amino]methyl]pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (PubChem CID 167221386) has the molecular formula C81H113BrF7N17O26 and a molecular weight of 1953.78 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-[2-[[[2-[2-[2-[2-[[1-[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-hydroxypropoxy]-3-[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]amino]-2-hydroxyethoxy]ethoxy]ethoxy]acetyl]amino]methyl]pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[2-[3-acetyl-5-[2-[[[2-[2-[2-[2-[[1-[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-hydroxypropoxy]-3-[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]amino]-2-hydroxyethoxy]ethoxy]ethoxy]acetyl]amino]methyl]pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
• PubChem CID: 167221386
• Molecular Formula: C81H113BrF7N17O26
• Molecular Weight: 1953.78 g/mol
• Exact Mass: 1951.71
• IUPAC Name: (2S,4R)-1-[2-[3-acetyl-5-[2-[[[2-[2-[2-[2-[[1-[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-hydroxypropoxy]-3-[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]amino]-2-hydroxyethoxy]ethoxy]ethoxy]acetyl]amino]methyl]pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
• SMILES: CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(-c3cnc(CNC(=O)COCCOCCOCC(O)NC(COCCC(=O)NCCOCCOCCOCCOC[C@H]4OC[C@H](Nc5cncc(C(F)(F)F)n5)[C@@H](O)[C@H]4O)COCCC(O)NCCOCCOCCOCCOC[C@H]4OC[C@H](Nc5cncc(C(F)(F)F)n5)[C@@H](O)[C@H]4O)nc3)cc12
• InChI: InChI=1S/C81H113BrF7N17O26/c1-50(107)74-55-31-51(5-6-58(55)106(104-74)41-73(112)105-40-53(83)32-59(105)79(117)103-65-4-2-3-64(82)102-65)52-33-94-66(95-34-52)39-96-71(110)48-129-29-25-124-26-30-130-49-72(111)97-54(42-125-11-7-69(108)92-9-13-118-15-17-120-19-21-122-23-27-127-46-60-77(115)75(113)56(44-131-60)98-67-37-90-35-62(100-67)80(84,85)86)43-126-12-8-70(109)93-10-14-119-16-18-121-20-22-123-24-28-128-47-61-78(116)76(114)57(45-132-61)99-68-38-91-36-63(101-68)81(87,88)89/h2-6,31,33-38,53-54,56-57,59-61,69,72,75-78,92,97,108,111,113-116H,7-30,32,39-49H2,1H3,(H,93,109)(H,96,110)(H,98,100)(H,99,101)(H,102,103,117)/t53-,54?,56+,57+,59+,60-,61-,69?,72?,75-,76-,77+,78+/m1/s1
• InChIKey: ZUVWSLQXJPFPKE-QKUABQHHSA-N
• XLogP: 0.16
• TPSA: 540.68 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 39
• Rotatable Bonds: 63
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1953.78
LogP ≤ 5	0.16
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-[2-[[[2-[2-[2-[2-[[1-[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-hydroxypropoxy]-3-[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]amino]-2-hydroxyethoxy]ethoxy]ethoxy]acetyl]amino]methyl]pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-[2-[[[2-[2-[2-[2-[[1-[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-hydroxypropoxy]-3-[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]amino]-2-hydroxyethoxy]ethoxy]ethoxy]acetyl]amino]methyl]pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (CID 167221386) is (2S,4R)-1-[2-[3-acetyl-5-[2-[[[2-[2-[2-[2-[[1-[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-hydroxypropoxy]-3-[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]amino]-2-hydroxyethoxy]ethoxy]ethoxy]acetyl]amino]methyl]pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[2-[3-acetyl-5-[2-[[[2-[2-[2-[2-[[1-[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-hydroxypropoxy]-3-[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]amino]-2-hydroxyethoxy]ethoxy]ethoxy]acetyl]amino]methyl]pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-[2-[[[2-[2-[2-[2-[[1-[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-hydroxypropoxy]-3-[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]amino]-2-hydroxyethoxy]ethoxy]ethoxy]acetyl]amino]methyl]pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(-c3cnc(CNC(=O)COCCOCCOCC(O)NC(COCCC(=O)NCCOCCOCCOCCOC[C@H]4OC[C@H](Nc5cncc(C(F)(F)F)n5)[C@@H](O)[C@H]4O)COCCC(O)NCCOCCOCCOCCOC[C@H]4OC[C@H](Nc5cncc(C(F)(F)F)n5)[C@@H](O)[C@H]4O)nc3)cc12.

What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-[2-[[[2-[2-[2-[2-[[1-[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-hydroxypropoxy]-3-[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]amino]-2-hydroxyethoxy]ethoxy]ethoxy]acetyl]amino]methyl]pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?

The InChIKey is ZUVWSLQXJPFPKE-QKUABQHHSA-N. The full InChI is InChI=1S/C81H113BrF7N17O26/c1-50(107)74-55-31-51(5-6-58(55)106(104-74)41-73(112)105-40-53(83)32-59(105)79(117)103-65-4-2-3-64(82)102-65)52-33-94-66(95-34-52)39-96-71(110)48-129-29-25-124-26-30-130-49-72(111)97-54(42-125-11-7-69(108)92-9-13-118-15-17-120-19-21-122-23-27-127-46-60-77(115)75(113)56(44-131-60)98-67-37-90-35-62(100-67)80(84,85)86)43-126-12-8-70(109)93-10-14-119-16-18-121-20-22-123-24-28-128-47-61-78(116)76(114)57(45-132-61)99-68-38-91-36-63(101-68)81(87,88)89/h2-6,31,33-38,53-54,56-57,59-61,69,72,75-78,92,97,108,111,113-116H,7-30,32,39-49H2,1H3,(H,93,109)(H,96,110)(H,98,100)(H,99,101)(H,102,103,117)/t53-,54?,56+,57+,59+,60-,61-,69?,72?,75-,76-,77+,78+/m1/s1.

What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-[2-[[[2-[2-[2-[2-[[1-[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-hydroxypropoxy]-3-[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]amino]-2-hydroxyethoxy]ethoxy]ethoxy]acetyl]amino]methyl]pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?

(2S,4R)-1-[2-[3-acetyl-5-[2-[[[2-[2-[2-[2-[[1-[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-hydroxypropoxy]-3-[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]amino]-2-hydroxyethoxy]ethoxy]ethoxy]acetyl]amino]methyl]pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 1953.78 g/mol, XLogP of 0.16, 63 rotatable bonds, 13 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-[3-acetyl-5-[2-[[[2-[2-[2-[2-[[1-[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-hydroxypropoxy]-3-[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]amino]-2-hydroxyethoxy]ethoxy]ethoxy]acetyl]amino]methyl]pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 167221386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).