[2,2-dimethyl-1-[2-[methyl-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]-3-pyridinyl]propyl] hydrogen carbonate

C29H30F3N5O6S — CID 66880203

About [2,2-dimethyl-1-[2-[methyl-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]-3-pyridinyl]propyl] hydrogen carbonate

[2,2-dimethyl-1-[2-[methyl-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]-3-pyridinyl]propyl] hydrogen carbonate (PubChem CID 66880203) has the molecular formula C29H30F3N5O6S and a molecular weight of 633.65 g/mol. Its IUPAC name is [2,2-dimethyl-1-[2-[methyl-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]-3-pyridinyl]propyl] hydrogen carbonate.

Molecular Properties

• Compound Name: [2,2-dimethyl-1-[2-[methyl-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]-3-pyridinyl]propyl] hydrogen carbonate
• PubChem CID: 66880203
• Molecular Formula: C29H30F3N5O6S
• Molecular Weight: 633.65 g/mol
• Exact Mass: 633.19
• IUPAC Name: [2,2-dimethyl-1-[2-[methyl-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]-3-pyridinyl]propyl] hydrogen carbonate
• SMILES: Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2n1C(=O)N(C)c1ncccc1C(OC(=O)O)C(C)(C)C
• InChI: InChI=1S/C29H30F3N5O6S/c1-17-20(33-14-12-22(17)42-16-29(30,31)32)15-44(41)25-35-19-10-6-7-11-21(19)37(25)26(38)36(5)24-18(9-8-13-34-24)23(28(2,3)4)43-27(39)40/h6-14,23H,15-16H2,1-5H3,(H,39,40)
• InChIKey: BGVDOYITDADBNB-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 136.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.65
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [2,2-dimethyl-1-[2-[methyl-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]-3-pyridinyl]propyl] hydrogen carbonate?

The IUPAC name of [2,2-dimethyl-1-[2-[methyl-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]-3-pyridinyl]propyl] hydrogen carbonate (CID 66880203) is [2,2-dimethyl-1-[2-[methyl-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]-3-pyridinyl]propyl] hydrogen carbonate.

What is the SMILES notation for [2,2-dimethyl-1-[2-[methyl-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]-3-pyridinyl]propyl] hydrogen carbonate?

The canonical SMILES for [2,2-dimethyl-1-[2-[methyl-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]-3-pyridinyl]propyl] hydrogen carbonate is Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2n1C(=O)N(C)c1ncccc1C(OC(=O)O)C(C)(C)C.

What is the InChIKey of [2,2-dimethyl-1-[2-[methyl-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]-3-pyridinyl]propyl] hydrogen carbonate?

The InChIKey is BGVDOYITDADBNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N5O6S/c1-17-20(33-14-12-22(17)42-16-29(30,31)32)15-44(41)25-35-19-10-6-7-11-21(19)37(25)26(38)36(5)24-18(9-8-13-34-24)23(28(2,3)4)43-27(39)40/h6-14,23H,15-16H2,1-5H3,(H,39,40).

What are the key properties of [2,2-dimethyl-1-[2-[methyl-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]-3-pyridinyl]propyl] hydrogen carbonate?

[2,2-dimethyl-1-[2-[methyl-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]-3-pyridinyl]propyl] hydrogen carbonate has a molecular weight of 633.65 g/mol, XLogP of 6.27, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2,2-dimethyl-1-[2-[methyl-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]-3-pyridinyl]propyl] hydrogen carbonate is sourced from PubChem (CID 66880203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).