[2-[[4-[6-[[4-chloro-6-[[(1R)-1-cyanoethyl]carbamoyl]-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl] 2-[[4-[6-[[4-chloro-6-[[(1R)-1-cyanoethyl]carbamoyl]-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate

C68H52Cl2F4N12O9 — CID 170345072

About [2-[[4-[6-[[4-chloro-6-[[(1R)-1-cyanoethyl]carbamoyl]-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl] 2-[[4-[6-[[4-chloro-6-[[(1R)-1-cyanoethyl]carbamoyl]-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate

[2-[[4-[6-[[4-chloro-6-[[(1R)-1-cyanoethyl]carbamoyl]-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl] 2-[[4-[6-[[4-chloro-6-[[(1R)-1-cyanoethyl]carbamoyl]-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate (PubChem CID 170345072) has the molecular formula C68H52Cl2F4N12O9 and a molecular weight of 1328.14 g/mol. Its IUPAC name is [2-[[4-[6-[[4-chloro-6-[[(1R)-1-cyanoethyl]carbamoyl]-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl] 2-[[4-[6-[[4-chloro-6-[[(1R)-1-cyanoethyl]carbamoyl]-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: [2-[[4-[6-[[4-chloro-6-[[(1R)-1-cyanoethyl]carbamoyl]-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl] 2-[[4-[6-[[4-chloro-6-[[(1R)-1-cyanoethyl]carbamoyl]-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
• PubChem CID: 170345072
• Molecular Formula: C68H52Cl2F4N12O9
• Molecular Weight: 1328.14 g/mol
• Exact Mass: 1326.33
• IUPAC Name: [2-[[4-[6-[[4-chloro-6-[[(1R)-1-cyanoethyl]carbamoyl]-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl] 2-[[4-[6-[[4-chloro-6-[[(1R)-1-cyanoethyl]carbamoyl]-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
• SMILES: C[C@H](C#N)NC(=O)c1cc(Cl)c(COc2cccc(-c3cc(F)c(Cc4nc5ccc(C(=O)OC(=O)c6ccc7nc(Cc8cc(F)c(-c9cccc(OCc%10cnc(C(=O)N[C@H](C)C#N)cc%10Cl)n9)cc8F)n(C[C@@H]8CCO8)c7c6)cc5n4C[C@@H]4CCO4)cc3F)n2)cn1
• InChI: InChI=1S/C68H52Cl2F4N12O9/c1-35(27-75)79-65(87)57-25-47(69)41(29-77-57)33-93-63-7-3-5-53(83-63)45-23-49(71)39(17-51(45)73)21-61-81-55-11-9-37(19-59(55)85(61)31-43-13-15-91-43)67(89)95-68(90)38-10-12-56-60(20-38)86(32-44-14-16-92-44)62(82-56)22-40-18-52(74)46(24-50(40)72)54-6-4-8-64(84-54)94-34-42-30-78-58(26-48(42)70)66(88)80-36(2)28-76/h3-12,17-20,23-26,29-30,35-36,43-44H,13-16,21-22,31-34H2,1-2H3,(H,79,87)(H,80,88)/t35-,36-,43+,44+/m1/s1
• InChIKey: XMFXELANOGGNBA-NXNBWVIESA-N
• XLogP: 11.36
• TPSA: 273.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 22
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1328.14
LogP ≤ 5	11.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[4-[6-[[4-chloro-6-[[(1R)-1-cyanoethyl]carbamoyl]-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl] 2-[[4-[6-[[4-chloro-6-[[(1R)-1-cyanoethyl]carbamoyl]-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?

The IUPAC name of [2-[[4-[6-[[4-chloro-6-[[(1R)-1-cyanoethyl]carbamoyl]-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl] 2-[[4-[6-[[4-chloro-6-[[(1R)-1-cyanoethyl]carbamoyl]-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate (CID 170345072) is [2-[[4-[6-[[4-chloro-6-[[(1R)-1-cyanoethyl]carbamoyl]-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl] 2-[[4-[6-[[4-chloro-6-[[(1R)-1-cyanoethyl]carbamoyl]-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate.

What is the SMILES notation for [2-[[4-[6-[[4-chloro-6-[[(1R)-1-cyanoethyl]carbamoyl]-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl] 2-[[4-[6-[[4-chloro-6-[[(1R)-1-cyanoethyl]carbamoyl]-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?

The canonical SMILES for [2-[[4-[6-[[4-chloro-6-[[(1R)-1-cyanoethyl]carbamoyl]-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl] 2-[[4-[6-[[4-chloro-6-[[(1R)-1-cyanoethyl]carbamoyl]-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate is C[C@H](C#N)NC(=O)c1cc(Cl)c(COc2cccc(-c3cc(F)c(Cc4nc5ccc(C(=O)OC(=O)c6ccc7nc(Cc8cc(F)c(-c9cccc(OCc%10cnc(C(=O)N[C@H](C)C#N)cc%10Cl)n9)cc8F)n(C[C@@H]8CCO8)c7c6)cc5n4C[C@@H]4CCO4)cc3F)n2)cn1.

What is the InChIKey of [2-[[4-[6-[[4-chloro-6-[[(1R)-1-cyanoethyl]carbamoyl]-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl] 2-[[4-[6-[[4-chloro-6-[[(1R)-1-cyanoethyl]carbamoyl]-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?

The InChIKey is XMFXELANOGGNBA-NXNBWVIESA-N. The full InChI is InChI=1S/C68H52Cl2F4N12O9/c1-35(27-75)79-65(87)57-25-47(69)41(29-77-57)33-93-63-7-3-5-53(83-63)45-23-49(71)39(17-51(45)73)21-61-81-55-11-9-37(19-59(55)85(61)31-43-13-15-91-43)67(89)95-68(90)38-10-12-56-60(20-38)86(32-44-14-16-92-44)62(82-56)22-40-18-52(74)46(24-50(40)72)54-6-4-8-64(84-54)94-34-42-30-78-58(26-48(42)70)66(88)80-36(2)28-76/h3-12,17-20,23-26,29-30,35-36,43-44H,13-16,21-22,31-34H2,1-2H3,(H,79,87)(H,80,88)/t35-,36-,43+,44+/m1/s1.

What are the key properties of [2-[[4-[6-[[4-chloro-6-[[(1R)-1-cyanoethyl]carbamoyl]-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl] 2-[[4-[6-[[4-chloro-6-[[(1R)-1-cyanoethyl]carbamoyl]-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?

[2-[[4-[6-[[4-chloro-6-[[(1R)-1-cyanoethyl]carbamoyl]-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl] 2-[[4-[6-[[4-chloro-6-[[(1R)-1-cyanoethyl]carbamoyl]-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate has a molecular weight of 1328.14 g/mol, XLogP of 11.36, 22 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[4-[6-[[4-chloro-6-[[(1R)-1-cyanoethyl]carbamoyl]-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl] 2-[[4-[6-[[4-chloro-6-[[(1R)-1-cyanoethyl]carbamoyl]-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 170345072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).