[2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[1-[(3S)-oxolan-3-yl]triazol-4-yl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[1-[(3S)-oxolan-3-yl]triazol-4-yl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate

C74H60F6N12O9 — CID 170345095

About [2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[1-[(3S)-oxolan-3-yl]triazol-4-yl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[1-[(3S)-oxolan-3-yl]triazol-4-yl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate

[2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[1-[(3S)-oxolan-3-yl]triazol-4-yl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[1-[(3S)-oxolan-3-yl]triazol-4-yl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate (PubChem CID 170345095) has the molecular formula C74H60F6N12O9 and a molecular weight of 1375.36 g/mol. Its IUPAC name is [2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[1-[(3S)-oxolan-3-yl]triazol-4-yl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[1-[(3S)-oxolan-3-yl]triazol-4-yl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: [2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[1-[(3S)-oxolan-3-yl]triazol-4-yl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[1-[(3S)-oxolan-3-yl]triazol-4-yl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
• PubChem CID: 170345095
• Molecular Formula: C74H60F6N12O9
• Molecular Weight: 1375.36 g/mol
• Exact Mass: 1374.45
• IUPAC Name: [2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[1-[(3S)-oxolan-3-yl]triazol-4-yl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[1-[(3S)-oxolan-3-yl]triazol-4-yl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
• SMILES: O=C(OC(=O)c1ccc2nc(Cc3cc(F)c(-c4cccc(OCc5ccc(-c6cn([C@H]7CCOC7)nn6)cc5F)n4)cc3F)n(C[C@@H]3CCO3)c2c1)c1ccc2nc(Cc3cc(F)c(-c4cccc(OCc5ccc(-c6cn([C@H]7CCOC7)nn6)cc5F)n4)cc3F)n(C[C@@H]3CCO3)c2c1
• InChI: InChI=1S/C74H60F6N12O9/c75-55-23-41(65-35-91(87-85-65)49-15-19-95-39-49)7-9-45(55)37-99-71-5-1-3-61(83-71)53-31-57(77)47(25-59(53)79)29-69-81-63-13-11-43(27-67(63)89(69)33-51-17-21-97-51)73(93)101-74(94)44-12-14-64-68(28-44)90(34-52-18-22-98-52)70(82-64)30-48-26-60(80)54(32-58(48)78)62-4-2-6-72(84-62)100-38-46-10-8-42(24-56(46)76)66-36-92(88-86-66)50-16-20-96-40-50/h1-14,23-28,31-32,35-36,49-52H,15-22,29-30,33-34,37-40H2/t49-,50-,51-,52-/m0/s1
• InChIKey: OLTNIJIUOGSOQV-CFOCFGCLSA-N
• XLogP: 12.70
• TPSA: 221.59 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 22
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1375.36
LogP ≤ 5	12.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[1-[(3S)-oxolan-3-yl]triazol-4-yl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[1-[(3S)-oxolan-3-yl]triazol-4-yl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?

The IUPAC name of [2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[1-[(3S)-oxolan-3-yl]triazol-4-yl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[1-[(3S)-oxolan-3-yl]triazol-4-yl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate (CID 170345095) is [2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[1-[(3S)-oxolan-3-yl]triazol-4-yl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[1-[(3S)-oxolan-3-yl]triazol-4-yl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate.

What is the SMILES notation for [2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[1-[(3S)-oxolan-3-yl]triazol-4-yl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[1-[(3S)-oxolan-3-yl]triazol-4-yl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?

The canonical SMILES for [2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[1-[(3S)-oxolan-3-yl]triazol-4-yl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[1-[(3S)-oxolan-3-yl]triazol-4-yl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate is O=C(OC(=O)c1ccc2nc(Cc3cc(F)c(-c4cccc(OCc5ccc(-c6cn([C@H]7CCOC7)nn6)cc5F)n4)cc3F)n(C[C@@H]3CCO3)c2c1)c1ccc2nc(Cc3cc(F)c(-c4cccc(OCc5ccc(-c6cn([C@H]7CCOC7)nn6)cc5F)n4)cc3F)n(C[C@@H]3CCO3)c2c1.

What is the InChIKey of [2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[1-[(3S)-oxolan-3-yl]triazol-4-yl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[1-[(3S)-oxolan-3-yl]triazol-4-yl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?

The InChIKey is OLTNIJIUOGSOQV-CFOCFGCLSA-N. The full InChI is InChI=1S/C74H60F6N12O9/c75-55-23-41(65-35-91(87-85-65)49-15-19-95-39-49)7-9-45(55)37-99-71-5-1-3-61(83-71)53-31-57(77)47(25-59(53)79)29-69-81-63-13-11-43(27-67(63)89(69)33-51-17-21-97-51)73(93)101-74(94)44-12-14-64-68(28-44)90(34-52-18-22-98-52)70(82-64)30-48-26-60(80)54(32-58(48)78)62-4-2-6-72(84-62)100-38-46-10-8-42(24-56(46)76)66-36-92(88-86-66)50-16-20-96-40-50/h1-14,23-28,31-32,35-36,49-52H,15-22,29-30,33-34,37-40H2/t49-,50-,51-,52-/m0/s1.

What are the key properties of [2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[1-[(3S)-oxolan-3-yl]triazol-4-yl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[1-[(3S)-oxolan-3-yl]triazol-4-yl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?

[2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[1-[(3S)-oxolan-3-yl]triazol-4-yl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[1-[(3S)-oxolan-3-yl]triazol-4-yl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate has a molecular weight of 1375.36 g/mol, XLogP of 12.70, 22 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[1-[(3S)-oxolan-3-yl]triazol-4-yl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[1-[(3S)-oxolan-3-yl]triazol-4-yl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 170345095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).