methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(2,2-difluorocyclobutyl)methyl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(2R)-1-methoxypropan-2-yl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(2S)-1-methoxypropan-2-yl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(2S)-2-methoxypropyl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(2R)-2-methoxypropyl]benzimidazole-5-carboxylate

C166H133F17N20O19 — CID 158699538

About methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(2,2-difluorocyclobutyl)methyl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(2R)-1-methoxypropan-2-yl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(2S)-1-methoxypropan-2-yl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(2S)-2-methoxypropyl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(2R)-2-methoxypropyl]benzimidazole-5-carboxylate

methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(2,2-difluorocyclobutyl)methyl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(2R)-1-methoxypropan-2-yl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(2S)-1-methoxypropan-2-yl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(2S)-2-methoxypropyl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(2R)-2-methoxypropyl]benzimidazole-5-carboxylate (PubChem CID 158699538) has the molecular formula C166H133F17N20O19 and a molecular weight of 3034.98 g/mol. Its IUPAC name is methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(2,2-difluorocyclobutyl)methyl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(2R)-1-methoxypropan-2-yl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(2S)-1-methoxypropan-2-yl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(2S)-2-methoxypropyl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(2R)-2-methoxypropyl]benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(2,2-difluorocyclobutyl)methyl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(2R)-1-methoxypropan-2-yl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(2S)-1-methoxypropan-2-yl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(2S)-2-methoxypropyl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(2R)-2-methoxypropyl]benzimidazole-5-carboxylate
• PubChem CID: 158699538
• Molecular Formula: C166H133F17N20O19
• Molecular Weight: 3034.98 g/mol
• Exact Mass: 3032.98
• IUPAC Name: methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(2,2-difluorocyclobutyl)methyl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(2R)-1-methoxypropan-2-yl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(2S)-1-methoxypropan-2-yl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(2S)-2-methoxypropyl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(2R)-2-methoxypropyl]benzimidazole-5-carboxylate
• SMILES: COC(=O)c1ccc2nc(Cc3cc(F)c(-c4cccc(OCc5ccc(C#N)cc5F)n4)cc3F)n(CC3CCC3(F)F)c2c1.COC(=O)c1ccc2nc(Cc3cc(F)c(-c4cccc(OCc5ccc(C#N)cc5F)n4)cc3F)n(C[C@@H](C)OC)c2c1.COC(=O)c1ccc2nc(Cc3cc(F)c(-c4cccc(OCc5ccc(C#N)cc5F)n4)cc3F)n(C[C@H](C)OC)c2c1.COC[C@@H](C)n1c(Cc2cc(F)c(-c3cccc(OCc4ccc(C#N)cc4F)n3)cc2F)nc2ccc(C(=O)OC)cc21.COC[C@H](C)n1c(Cc2cc(F)c(-c3cccc(OCc4ccc(C#N)cc4F)n3)cc2F)nc2ccc(C(=O)OC)cc21
• InChI: InChI=1S/C34H25F5N4O3.4C33H27F3N4O4/c1-45-33(44)20-7-8-29-30(13-20)43(17-23-9-10-34(23,38)39)31(41-29)14-22-12-27(37)24(15-26(22)36)28-3-2-4-32(42-28)46-18-21-6-5-19(16-40)11-25(21)35;2*1-19(17-42-2)40-30-13-21(33(41)43-3)9-10-29(30)38-31(40)14-23-12-27(36)24(15-26(23)35)28-5-4-6-32(39-28)44-18-22-8-7-20(16-37)11-25(22)34;2*1-19(42-2)17-40-30-13-21(33(41)43-3)9-10-29(30)38-31(40)14-23-12-27(36)24(15-26(23)35)28-5-4-6-32(39-28)44-18-22-8-7-20(16-37)11-25(22)34/h2-8,11-13,15,23H,9-10,14,17-18H2,1H3;4*4-13,15,19H,14,17-18H2,1-3H3/t;4*19-/m.1010/s1
• InChIKey: IHJCJVCUBRWBSM-NCORQGKBSA-N
• XLogP: 33.25
• TPSA: 487.07 Ų
• H-Bond Acceptors: 39
• Rotatable Bonds: 49
• Heavy Atoms: 222
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3034.98
LogP ≤ 5	33.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(2,2-difluorocyclobutyl)methyl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(2R)-1-methoxypropan-2-yl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(2S)-1-methoxypropan-2-yl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(2S)-2-methoxypropyl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(2R)-2-methoxypropyl]benzimidazole-5-carboxylate?

The IUPAC name of methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(2,2-difluorocyclobutyl)methyl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(2R)-1-methoxypropan-2-yl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(2S)-1-methoxypropan-2-yl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(2S)-2-methoxypropyl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(2R)-2-methoxypropyl]benzimidazole-5-carboxylate (CID 158699538) is methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(2,2-difluorocyclobutyl)methyl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(2R)-1-methoxypropan-2-yl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(2S)-1-methoxypropan-2-yl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(2S)-2-methoxypropyl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(2R)-2-methoxypropyl]benzimidazole-5-carboxylate.

What is the SMILES notation for methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(2,2-difluorocyclobutyl)methyl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(2R)-1-methoxypropan-2-yl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(2S)-1-methoxypropan-2-yl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(2S)-2-methoxypropyl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(2R)-2-methoxypropyl]benzimidazole-5-carboxylate?

The canonical SMILES for methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(2,2-difluorocyclobutyl)methyl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(2R)-1-methoxypropan-2-yl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(2S)-1-methoxypropan-2-yl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(2S)-2-methoxypropyl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(2R)-2-methoxypropyl]benzimidazole-5-carboxylate is COC(=O)c1ccc2nc(Cc3cc(F)c(-c4cccc(OCc5ccc(C#N)cc5F)n4)cc3F)n(CC3CCC3(F)F)c2c1.COC(=O)c1ccc2nc(Cc3cc(F)c(-c4cccc(OCc5ccc(C#N)cc5F)n4)cc3F)n(C[C@@H](C)OC)c2c1.COC(=O)c1ccc2nc(Cc3cc(F)c(-c4cccc(OCc5ccc(C#N)cc5F)n4)cc3F)n(C[C@H](C)OC)c2c1.COC[C@@H](C)n1c(Cc2cc(F)c(-c3cccc(OCc4ccc(C#N)cc4F)n3)cc2F)nc2ccc(C(=O)OC)cc21.COC[C@H](C)n1c(Cc2cc(F)c(-c3cccc(OCc4ccc(C#N)cc4F)n3)cc2F)nc2ccc(C(=O)OC)cc21.

What is the InChIKey of methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(2,2-difluorocyclobutyl)methyl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(2R)-1-methoxypropan-2-yl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(2S)-1-methoxypropan-2-yl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(2S)-2-methoxypropyl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(2R)-2-methoxypropyl]benzimidazole-5-carboxylate?

The InChIKey is IHJCJVCUBRWBSM-NCORQGKBSA-N. The full InChI is InChI=1S/C34H25F5N4O3.4C33H27F3N4O4/c1-45-33(44)20-7-8-29-30(13-20)43(17-23-9-10-34(23,38)39)31(41-29)14-22-12-27(37)24(15-26(22)36)28-3-2-4-32(42-28)46-18-21-6-5-19(16-40)11-25(21)35;2*1-19(17-42-2)40-30-13-21(33(41)43-3)9-10-29(30)38-31(40)14-23-12-27(36)24(15-26(23)35)28-5-4-6-32(39-28)44-18-22-8-7-20(16-37)11-25(22)34;2*1-19(42-2)17-40-30-13-21(33(41)43-3)9-10-29(30)38-31(40)14-23-12-27(36)24(15-26(23)35)28-5-4-6-32(39-28)44-18-22-8-7-20(16-37)11-25(22)34/h2-8,11-13,15,23H,9-10,14,17-18H2,1H3;4*4-13,15,19H,14,17-18H2,1-3H3/t;4*19-/m.1010/s1.

What are the key properties of methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(2,2-difluorocyclobutyl)methyl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(2R)-1-methoxypropan-2-yl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(2S)-1-methoxypropan-2-yl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(2S)-2-methoxypropyl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(2R)-2-methoxypropyl]benzimidazole-5-carboxylate?

methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(2,2-difluorocyclobutyl)methyl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(2R)-1-methoxypropan-2-yl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(2S)-1-methoxypropan-2-yl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(2S)-2-methoxypropyl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(2R)-2-methoxypropyl]benzimidazole-5-carboxylate has a molecular weight of 3034.98 g/mol, XLogP of 33.25, 49 rotatable bonds, 0 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(2,2-difluorocyclobutyl)methyl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(2R)-1-methoxypropan-2-yl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(2S)-1-methoxypropan-2-yl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(2S)-2-methoxypropyl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(2R)-2-methoxypropyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 158699538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).