(2S)-1-(1,1-dideuterioethyl)-3-[2,5-dimethyl-3-[(2R)-2-methyl-3-(1,1,2,2,2-pentadeuterioethyl)-2H-benzimidazol-1-yl]phenyl]-2-methyl-2H-benzimidazole;(2S)-1-[3-[(2R)-2,3-dimethyl-2H-benzimidazol-1-yl]-2,5-dimethylphenyl]-2-methyl-3-(trideuteriomethyl)-2H-benzimidazole;(2S)-3-[3-[(2R)-1,2-dimethyl-2H-imidazo[4,5-b]pyridin-3-yl]-2-methylphenyl]-1,2-dimethyl-2H-imidazo[4,5-b]pyridine;(2R)-1-[2,5-dimethyl-3-[(2S)-2-methyl-3-(1,1,1,2-tetradeuteriopropan-2-yl)-2H-benzimidazol-1-yl]phenyl]-3-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-methyl-2H-benzimidazole

C107H128N18 — CID 163649250

About (2S)-1-(1,1-dideuterioethyl)-3-[2,5-dimethyl-3-[(2R)-2-methyl-3-(1,1,2,2,2-pentadeuterioethyl)-2H-benzimidazol-1-yl]phenyl]-2-methyl-2H-benzimidazole;(2S)-1-[3-[(2R)-2,3-dimethyl-2H-benzimidazol-1-yl]-2,5-dimethylphenyl]-2-methyl-3-(trideuteriomethyl)-2H-benzimidazole;(2S)-3-[3-[(2R)-1,2-dimethyl-2H-imidazo[4,5-b]pyridin-3-yl]-2-methylphenyl]-1,2-dimethyl-2H-imidazo[4,5-b]pyridine;(2R)-1-[2,5-dimethyl-3-[(2S)-2-methyl-3-(1,1,1,2-tetradeuteriopropan-2-yl)-2H-benzimidazol-1-yl]phenyl]-3-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-methyl-2H-benzimidazole

(2S)-1-(1,1-dideuterioethyl)-3-[2,5-dimethyl-3-[(2R)-2-methyl-3-(1,1,2,2,2-pentadeuterioethyl)-2H-benzimidazol-1-yl]phenyl]-2-methyl-2H-benzimidazole;(2S)-1-[3-[(2R)-2,3-dimethyl-2H-benzimidazol-1-yl]-2,5-dimethylphenyl]-2-methyl-3-(trideuteriomethyl)-2H-benzimidazole;(2S)-3-[3-[(2R)-1,2-dimethyl-2H-imidazo[4,5-b]pyridin-3-yl]-2-methylphenyl]-1,2-dimethyl-2H-imidazo[4,5-b]pyridine;(2R)-1-[2,5-dimethyl-3-[(2S)-2-methyl-3-(1,1,1,2-tetradeuteriopropan-2-yl)-2H-benzimidazol-1-yl]phenyl]-3-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-methyl-2H-benzimidazole (PubChem CID 163649250) has the molecular formula C107H128N18 and a molecular weight of 1687.46 g/mol. Its IUPAC name is (2S)-1-(1,1-dideuterioethyl)-3-[2,5-dimethyl-3-[(2R)-2-methyl-3-(1,1,2,2,2-pentadeuterioethyl)-2H-benzimidazol-1-yl]phenyl]-2-methyl-2H-benzimidazole;(2S)-1-[3-[(2R)-2,3-dimethyl-2H-benzimidazol-1-yl]-2,5-dimethylphenyl]-2-methyl-3-(trideuteriomethyl)-2H-benzimidazole;(2S)-3-[3-[(2R)-1,2-dimethyl-2H-imidazo[4,5-b]pyridin-3-yl]-2-methylphenyl]-1,2-dimethyl-2H-imidazo[4,5-b]pyridine;(2R)-1-[2,5-dimethyl-3-[(2S)-2-methyl-3-(1,1,1,2-tetradeuteriopropan-2-yl)-2H-benzimidazol-1-yl]phenyl]-3-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-methyl-2H-benzimidazole.

Molecular Properties

• Compound Name: (2S)-1-(1,1-dideuterioethyl)-3-[2,5-dimethyl-3-[(2R)-2-methyl-3-(1,1,2,2,2-pentadeuterioethyl)-2H-benzimidazol-1-yl]phenyl]-2-methyl-2H-benzimidazole;(2S)-1-[3-[(2R)-2,3-dimethyl-2H-benzimidazol-1-yl]-2,5-dimethylphenyl]-2-methyl-3-(trideuteriomethyl)-2H-benzimidazole;(2S)-3-[3-[(2R)-1,2-dimethyl-2H-imidazo[4,5-b]pyridin-3-yl]-2-methylphenyl]-1,2-dimethyl-2H-imidazo[4,5-b]pyridine;(2R)-1-[2,5-dimethyl-3-[(2S)-2-methyl-3-(1,1,1,2-tetradeuteriopropan-2-yl)-2H-benzimidazol-1-yl]phenyl]-3-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-methyl-2H-benzimidazole
• PubChem CID: 163649250
• Molecular Formula: C107H128N18
• Molecular Weight: 1687.46 g/mol
• Exact Mass: 1686.19
• IUPAC Name: (2S)-1-(1,1-dideuterioethyl)-3-[2,5-dimethyl-3-[(2R)-2-methyl-3-(1,1,2,2,2-pentadeuterioethyl)-2H-benzimidazol-1-yl]phenyl]-2-methyl-2H-benzimidazole;(2S)-1-[3-[(2R)-2,3-dimethyl-2H-benzimidazol-1-yl]-2,5-dimethylphenyl]-2-methyl-3-(trideuteriomethyl)-2H-benzimidazole;(2S)-3-[3-[(2R)-1,2-dimethyl-2H-imidazo[4,5-b]pyridin-3-yl]-2-methylphenyl]-1,2-dimethyl-2H-imidazo[4,5-b]pyridine;(2R)-1-[2,5-dimethyl-3-[(2S)-2-methyl-3-(1,1,1,2-tetradeuteriopropan-2-yl)-2H-benzimidazol-1-yl]phenyl]-3-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-methyl-2H-benzimidazole
• SMILES: Cc1c(N2c3ncccc3N(C)[C@H]2C)cccc1N1c2ncccc2N(C)[C@@H]1C.[2H]C([2H])(C)N1c2ccccc2N(c2cc(C)cc(N3c4ccccc4N(C([2H])([2H])C([2H])([2H])[2H])[C@H]3C)c2C)[C@H]1C.[2H]C([2H])([2H])C([2H])(C)N1c2ccccc2N(c2cc(C)cc(N3c4ccccc4N(C([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])[C@H]3C)c2C)[C@H]1C.[2H]C([2H])([2H])N1c2ccccc2N(c2cc(C)cc(N3c4ccccc4N(C)[C@H]3C)c2C)[C@H]1C
• InChI: InChI=1S/C30H38N4.C28H34N4.C26H30N4.C23H26N6/c1-19(2)31-23(7)33(27-15-11-9-13-25(27)31)29-17-21(5)18-30(22(29)6)34-24(8)32(20(3)4)26-14-10-12-16-28(26)34;1-7-29-21(5)31(25-15-11-9-13-23(25)29)27-17-19(3)18-28(20(27)4)32-22(6)30(8-2)24-14-10-12-16-26(24)32;1-17-15-25(29-19(3)27(5)21-11-7-9-13-23(21)29)18(2)26(16-17)30-20(4)28(6)22-12-8-10-14-24(22)30;1-15-18(28-16(2)26(4)20-11-7-13-24-22(20)28)9-6-10-19(15)29-17(3)27(5)21-12-8-14-25-23(21)29/h9-20,23-24H,1-8H3;9-18,21-22H,7-8H2,1-6H3;7-16,19-20H,1-6H3;6-14,16-17H,1-5H3/t23-,24+;21-,22+;19-,20+;16-,17+/i1D3,2D3,3D3,19D,20D;1D3,7D2,8D2;5D3;/t20?,23-,24+;2m;/m110./s1
• InChIKey: IKVPPUZDNAKYMB-HXHYTYFESA-N
• XLogP: 25.50
• TPSA: 77.62 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 17
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1687.46
LogP ≤ 5	25.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1,1-dideuterioethyl)-3-[2,5-dimethyl-3-[(2R)-2-methyl-3-(1,1,2,2,2-pentadeuterioethyl)-2H-benzimidazol-1-yl]phenyl]-2-methyl-2H-benzimidazole;(2S)-1-[3-[(2R)-2,3-dimethyl-2H-benzimidazol-1-yl]-2,5-dimethylphenyl]-2-methyl-3-(trideuteriomethyl)-2H-benzimidazole;(2S)-3-[3-[(2R)-1,2-dimethyl-2H-imidazo[4,5-b]pyridin-3-yl]-2-methylphenyl]-1,2-dimethyl-2H-imidazo[4,5-b]pyridine;(2R)-1-[2,5-dimethyl-3-[(2S)-2-methyl-3-(1,1,1,2-tetradeuteriopropan-2-yl)-2H-benzimidazol-1-yl]phenyl]-3-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-methyl-2H-benzimidazole?

The IUPAC name of (2S)-1-(1,1-dideuterioethyl)-3-[2,5-dimethyl-3-[(2R)-2-methyl-3-(1,1,2,2,2-pentadeuterioethyl)-2H-benzimidazol-1-yl]phenyl]-2-methyl-2H-benzimidazole;(2S)-1-[3-[(2R)-2,3-dimethyl-2H-benzimidazol-1-yl]-2,5-dimethylphenyl]-2-methyl-3-(trideuteriomethyl)-2H-benzimidazole;(2S)-3-[3-[(2R)-1,2-dimethyl-2H-imidazo[4,5-b]pyridin-3-yl]-2-methylphenyl]-1,2-dimethyl-2H-imidazo[4,5-b]pyridine;(2R)-1-[2,5-dimethyl-3-[(2S)-2-methyl-3-(1,1,1,2-tetradeuteriopropan-2-yl)-2H-benzimidazol-1-yl]phenyl]-3-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-methyl-2H-benzimidazole (CID 163649250) is (2S)-1-(1,1-dideuterioethyl)-3-[2,5-dimethyl-3-[(2R)-2-methyl-3-(1,1,2,2,2-pentadeuterioethyl)-2H-benzimidazol-1-yl]phenyl]-2-methyl-2H-benzimidazole;(2S)-1-[3-[(2R)-2,3-dimethyl-2H-benzimidazol-1-yl]-2,5-dimethylphenyl]-2-methyl-3-(trideuteriomethyl)-2H-benzimidazole;(2S)-3-[3-[(2R)-1,2-dimethyl-2H-imidazo[4,5-b]pyridin-3-yl]-2-methylphenyl]-1,2-dimethyl-2H-imidazo[4,5-b]pyridine;(2R)-1-[2,5-dimethyl-3-[(2S)-2-methyl-3-(1,1,1,2-tetradeuteriopropan-2-yl)-2H-benzimidazol-1-yl]phenyl]-3-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-methyl-2H-benzimidazole.

What is the SMILES notation for (2S)-1-(1,1-dideuterioethyl)-3-[2,5-dimethyl-3-[(2R)-2-methyl-3-(1,1,2,2,2-pentadeuterioethyl)-2H-benzimidazol-1-yl]phenyl]-2-methyl-2H-benzimidazole;(2S)-1-[3-[(2R)-2,3-dimethyl-2H-benzimidazol-1-yl]-2,5-dimethylphenyl]-2-methyl-3-(trideuteriomethyl)-2H-benzimidazole;(2S)-3-[3-[(2R)-1,2-dimethyl-2H-imidazo[4,5-b]pyridin-3-yl]-2-methylphenyl]-1,2-dimethyl-2H-imidazo[4,5-b]pyridine;(2R)-1-[2,5-dimethyl-3-[(2S)-2-methyl-3-(1,1,1,2-tetradeuteriopropan-2-yl)-2H-benzimidazol-1-yl]phenyl]-3-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-methyl-2H-benzimidazole?

The canonical SMILES for (2S)-1-(1,1-dideuterioethyl)-3-[2,5-dimethyl-3-[(2R)-2-methyl-3-(1,1,2,2,2-pentadeuterioethyl)-2H-benzimidazol-1-yl]phenyl]-2-methyl-2H-benzimidazole;(2S)-1-[3-[(2R)-2,3-dimethyl-2H-benzimidazol-1-yl]-2,5-dimethylphenyl]-2-methyl-3-(trideuteriomethyl)-2H-benzimidazole;(2S)-3-[3-[(2R)-1,2-dimethyl-2H-imidazo[4,5-b]pyridin-3-yl]-2-methylphenyl]-1,2-dimethyl-2H-imidazo[4,5-b]pyridine;(2R)-1-[2,5-dimethyl-3-[(2S)-2-methyl-3-(1,1,1,2-tetradeuteriopropan-2-yl)-2H-benzimidazol-1-yl]phenyl]-3-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-methyl-2H-benzimidazole is Cc1c(N2c3ncccc3N(C)[C@H]2C)cccc1N1c2ncccc2N(C)[C@@H]1C.[2H]C([2H])(C)N1c2ccccc2N(c2cc(C)cc(N3c4ccccc4N(C([2H])([2H])C([2H])([2H])[2H])[C@H]3C)c2C)[C@H]1C.[2H]C([2H])([2H])C([2H])(C)N1c2ccccc2N(c2cc(C)cc(N3c4ccccc4N(C([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])[C@H]3C)c2C)[C@H]1C.[2H]C([2H])([2H])N1c2ccccc2N(c2cc(C)cc(N3c4ccccc4N(C)[C@H]3C)c2C)[C@H]1C.

What is the InChIKey of (2S)-1-(1,1-dideuterioethyl)-3-[2,5-dimethyl-3-[(2R)-2-methyl-3-(1,1,2,2,2-pentadeuterioethyl)-2H-benzimidazol-1-yl]phenyl]-2-methyl-2H-benzimidazole;(2S)-1-[3-[(2R)-2,3-dimethyl-2H-benzimidazol-1-yl]-2,5-dimethylphenyl]-2-methyl-3-(trideuteriomethyl)-2H-benzimidazole;(2S)-3-[3-[(2R)-1,2-dimethyl-2H-imidazo[4,5-b]pyridin-3-yl]-2-methylphenyl]-1,2-dimethyl-2H-imidazo[4,5-b]pyridine;(2R)-1-[2,5-dimethyl-3-[(2S)-2-methyl-3-(1,1,1,2-tetradeuteriopropan-2-yl)-2H-benzimidazol-1-yl]phenyl]-3-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-methyl-2H-benzimidazole?

The InChIKey is IKVPPUZDNAKYMB-HXHYTYFESA-N. The full InChI is InChI=1S/C30H38N4.C28H34N4.C26H30N4.C23H26N6/c1-19(2)31-23(7)33(27-15-11-9-13-25(27)31)29-17-21(5)18-30(22(29)6)34-24(8)32(20(3)4)26-14-10-12-16-28(26)34;1-7-29-21(5)31(25-15-11-9-13-23(25)29)27-17-19(3)18-28(20(27)4)32-22(6)30(8-2)24-14-10-12-16-26(24)32;1-17-15-25(29-19(3)27(5)21-11-7-9-13-23(21)29)18(2)26(16-17)30-20(4)28(6)22-12-8-10-14-24(22)30;1-15-18(28-16(2)26(4)20-11-7-13-24-22(20)28)9-6-10-19(15)29-17(3)27(5)21-12-8-14-25-23(21)29/h9-20,23-24H,1-8H3;9-18,21-22H,7-8H2,1-6H3;7-16,19-20H,1-6H3;6-14,16-17H,1-5H3/t23-,24+;21-,22+;19-,20+;16-,17+/i1D3,2D3,3D3,19D,20D;1D3,7D2,8D2;5D3;/t20?,23-,24+;2m;/m110./s1.

What are the key properties of (2S)-1-(1,1-dideuterioethyl)-3-[2,5-dimethyl-3-[(2R)-2-methyl-3-(1,1,2,2,2-pentadeuterioethyl)-2H-benzimidazol-1-yl]phenyl]-2-methyl-2H-benzimidazole;(2S)-1-[3-[(2R)-2,3-dimethyl-2H-benzimidazol-1-yl]-2,5-dimethylphenyl]-2-methyl-3-(trideuteriomethyl)-2H-benzimidazole;(2S)-3-[3-[(2R)-1,2-dimethyl-2H-imidazo[4,5-b]pyridin-3-yl]-2-methylphenyl]-1,2-dimethyl-2H-imidazo[4,5-b]pyridine;(2R)-1-[2,5-dimethyl-3-[(2S)-2-methyl-3-(1,1,1,2-tetradeuteriopropan-2-yl)-2H-benzimidazol-1-yl]phenyl]-3-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-methyl-2H-benzimidazole?

(2S)-1-(1,1-dideuterioethyl)-3-[2,5-dimethyl-3-[(2R)-2-methyl-3-(1,1,2,2,2-pentadeuterioethyl)-2H-benzimidazol-1-yl]phenyl]-2-methyl-2H-benzimidazole;(2S)-1-[3-[(2R)-2,3-dimethyl-2H-benzimidazol-1-yl]-2,5-dimethylphenyl]-2-methyl-3-(trideuteriomethyl)-2H-benzimidazole;(2S)-3-[3-[(2R)-1,2-dimethyl-2H-imidazo[4,5-b]pyridin-3-yl]-2-methylphenyl]-1,2-dimethyl-2H-imidazo[4,5-b]pyridine;(2R)-1-[2,5-dimethyl-3-[(2S)-2-methyl-3-(1,1,1,2-tetradeuteriopropan-2-yl)-2H-benzimidazol-1-yl]phenyl]-3-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-methyl-2H-benzimidazole has a molecular weight of 1687.46 g/mol, XLogP of 25.50, 17 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-(1,1-dideuterioethyl)-3-[2,5-dimethyl-3-[(2R)-2-methyl-3-(1,1,2,2,2-pentadeuterioethyl)-2H-benzimidazol-1-yl]phenyl]-2-methyl-2H-benzimidazole;(2S)-1-[3-[(2R)-2,3-dimethyl-2H-benzimidazol-1-yl]-2,5-dimethylphenyl]-2-methyl-3-(trideuteriomethyl)-2H-benzimidazole;(2S)-3-[3-[(2R)-1,2-dimethyl-2H-imidazo[4,5-b]pyridin-3-yl]-2-methylphenyl]-1,2-dimethyl-2H-imidazo[4,5-b]pyridine;(2R)-1-[2,5-dimethyl-3-[(2S)-2-methyl-3-(1,1,1,2-tetradeuteriopropan-2-yl)-2H-benzimidazol-1-yl]phenyl]-3-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-methyl-2H-benzimidazole is sourced from PubChem (CID 163649250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).