5-cyano-N-[(1-cyano-4-methylcyclohexyl)methyl]-2-ethyl-1-[3-methoxy-5-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-pyridinyl]imidazole-4-carboxamide;sulfur dioxide

C27H33F3N6O4S — CID 161029708

About 5-cyano-N-[(1-cyano-4-methylcyclohexyl)methyl]-2-ethyl-1-[3-methoxy-5-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-pyridinyl]imidazole-4-carboxamide;sulfur dioxide

5-cyano-N-[(1-cyano-4-methylcyclohexyl)methyl]-2-ethyl-1-[3-methoxy-5-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-pyridinyl]imidazole-4-carboxamide;sulfur dioxide (PubChem CID 161029708) has the molecular formula C27H33F3N6O4S and a molecular weight of 594.66 g/mol. Its IUPAC name is 5-cyano-N-[(1-cyano-4-methylcyclohexyl)methyl]-2-ethyl-1-[3-methoxy-5-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-pyridinyl]imidazole-4-carboxamide;sulfur dioxide.

Molecular Properties

• Compound Name: 5-cyano-N-[(1-cyano-4-methylcyclohexyl)methyl]-2-ethyl-1-[3-methoxy-5-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-pyridinyl]imidazole-4-carboxamide;sulfur dioxide
• PubChem CID: 161029708
• Molecular Formula: C27H33F3N6O4S
• Molecular Weight: 594.66 g/mol
• Exact Mass: 594.22
• IUPAC Name: 5-cyano-N-[(1-cyano-4-methylcyclohexyl)methyl]-2-ethyl-1-[3-methoxy-5-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-pyridinyl]imidazole-4-carboxamide;sulfur dioxide
• SMILES: CCc1nc(C(=O)NCC2(C#N)CCC(C)CC2)c(C#N)n1-c1ncc(CC(C)(C)C(F)(F)F)cc1OC.O=S=O
• InChI: InChI=1S/C27H33F3N6O2.O2S/c1-6-21-35-22(24(37)34-16-26(15-32)9-7-17(2)8-10-26)19(13-31)36(21)23-20(38-5)11-18(14-33-23)12-25(3,4)27(28,29)30;1-3-2/h11,14,17H,6-10,12,16H2,1-5H3,(H,34,37)
• InChIKey: TZLFIAWPDWCZHT-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 150.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.66
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[(1-cyano-4-methylcyclohexyl)methyl]-2-ethyl-1-[3-methoxy-5-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-pyridinyl]imidazole-4-carboxamide;sulfur dioxide?

The IUPAC name of 5-cyano-N-[(1-cyano-4-methylcyclohexyl)methyl]-2-ethyl-1-[3-methoxy-5-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-pyridinyl]imidazole-4-carboxamide;sulfur dioxide (CID 161029708) is 5-cyano-N-[(1-cyano-4-methylcyclohexyl)methyl]-2-ethyl-1-[3-methoxy-5-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-pyridinyl]imidazole-4-carboxamide;sulfur dioxide.

What is the SMILES notation for 5-cyano-N-[(1-cyano-4-methylcyclohexyl)methyl]-2-ethyl-1-[3-methoxy-5-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-pyridinyl]imidazole-4-carboxamide;sulfur dioxide?

The canonical SMILES for 5-cyano-N-[(1-cyano-4-methylcyclohexyl)methyl]-2-ethyl-1-[3-methoxy-5-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-pyridinyl]imidazole-4-carboxamide;sulfur dioxide is CCc1nc(C(=O)NCC2(C#N)CCC(C)CC2)c(C#N)n1-c1ncc(CC(C)(C)C(F)(F)F)cc1OC.O=S=O.

What is the InChIKey of 5-cyano-N-[(1-cyano-4-methylcyclohexyl)methyl]-2-ethyl-1-[3-methoxy-5-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-pyridinyl]imidazole-4-carboxamide;sulfur dioxide?

The InChIKey is TZLFIAWPDWCZHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N6O2.O2S/c1-6-21-35-22(24(37)34-16-26(15-32)9-7-17(2)8-10-26)19(13-31)36(21)23-20(38-5)11-18(14-33-23)12-25(3,4)27(28,29)30;1-3-2/h11,14,17H,6-10,12,16H2,1-5H3,(H,34,37);.

What are the key properties of 5-cyano-N-[(1-cyano-4-methylcyclohexyl)methyl]-2-ethyl-1-[3-methoxy-5-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-pyridinyl]imidazole-4-carboxamide;sulfur dioxide?

5-cyano-N-[(1-cyano-4-methylcyclohexyl)methyl]-2-ethyl-1-[3-methoxy-5-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-pyridinyl]imidazole-4-carboxamide;sulfur dioxide has a molecular weight of 594.66 g/mol, XLogP of 4.62, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyano-N-[(1-cyano-4-methylcyclohexyl)methyl]-2-ethyl-1-[3-methoxy-5-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-pyridinyl]imidazole-4-carboxamide;sulfur dioxide is sourced from PubChem (CID 161029708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).