6-[5-ethylsulfonyl-1-methyl-4-(6,6,7,7-tetrafluoro-3-methyl-[1,4]dioxino[2,3-f]benzimidazol-2-yl)imidazol-2-yl]pyridin-3-amine

C21H18F4N6O4S — CID 162428084

About 6-[5-ethylsulfonyl-1-methyl-4-(6,6,7,7-tetrafluoro-3-methyl-[1,4]dioxino[2,3-f]benzimidazol-2-yl)imidazol-2-yl]pyridin-3-amine

6-[5-ethylsulfonyl-1-methyl-4-(6,6,7,7-tetrafluoro-3-methyl-[1,4]dioxino[2,3-f]benzimidazol-2-yl)imidazol-2-yl]pyridin-3-amine (PubChem CID 162428084) has the molecular formula C21H18F4N6O4S and a molecular weight of 526.47 g/mol. Its IUPAC name is 6-[5-ethylsulfonyl-1-methyl-4-(6,6,7,7-tetrafluoro-3-methyl-[1,4]dioxino[2,3-f]benzimidazol-2-yl)imidazol-2-yl]pyridin-3-amine.

Molecular Properties

• Compound Name: 6-[5-ethylsulfonyl-1-methyl-4-(6,6,7,7-tetrafluoro-3-methyl-[1,4]dioxino[2,3-f]benzimidazol-2-yl)imidazol-2-yl]pyridin-3-amine
• PubChem CID: 162428084
• Molecular Formula: C21H18F4N6O4S
• Molecular Weight: 526.47 g/mol
• Exact Mass: 526.10
• IUPAC Name: 6-[5-ethylsulfonyl-1-methyl-4-(6,6,7,7-tetrafluoro-3-methyl-[1,4]dioxino[2,3-f]benzimidazol-2-yl)imidazol-2-yl]pyridin-3-amine
• SMILES: CCS(=O)(=O)c1c(-c2nc3cc4c(cc3n2C)OC(F)(F)C(F)(F)O4)nc(-c2ccc(N)cn2)n1C
• InChI: InChI=1S/C21H18F4N6O4S/c1-4-36(32,33)19-16(29-17(31(19)3)11-6-5-10(26)9-27-11)18-28-12-7-14-15(8-13(12)30(18)2)35-21(24,25)20(22,23)34-14/h5-9H,4,26H2,1-3H3
• InChIKey: NTPPQKVLKCJPOZ-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 127.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.47
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[5-ethylsulfonyl-1-methyl-4-(6,6,7,7-tetrafluoro-3-methyl-[1,4]dioxino[2,3-f]benzimidazol-2-yl)imidazol-2-yl]pyridin-3-amine?

The IUPAC name of 6-[5-ethylsulfonyl-1-methyl-4-(6,6,7,7-tetrafluoro-3-methyl-[1,4]dioxino[2,3-f]benzimidazol-2-yl)imidazol-2-yl]pyridin-3-amine (CID 162428084) is 6-[5-ethylsulfonyl-1-methyl-4-(6,6,7,7-tetrafluoro-3-methyl-[1,4]dioxino[2,3-f]benzimidazol-2-yl)imidazol-2-yl]pyridin-3-amine.

What is the SMILES notation for 6-[5-ethylsulfonyl-1-methyl-4-(6,6,7,7-tetrafluoro-3-methyl-[1,4]dioxino[2,3-f]benzimidazol-2-yl)imidazol-2-yl]pyridin-3-amine?

The canonical SMILES for 6-[5-ethylsulfonyl-1-methyl-4-(6,6,7,7-tetrafluoro-3-methyl-[1,4]dioxino[2,3-f]benzimidazol-2-yl)imidazol-2-yl]pyridin-3-amine is CCS(=O)(=O)c1c(-c2nc3cc4c(cc3n2C)OC(F)(F)C(F)(F)O4)nc(-c2ccc(N)cn2)n1C.

What is the InChIKey of 6-[5-ethylsulfonyl-1-methyl-4-(6,6,7,7-tetrafluoro-3-methyl-[1,4]dioxino[2,3-f]benzimidazol-2-yl)imidazol-2-yl]pyridin-3-amine?

The InChIKey is NTPPQKVLKCJPOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F4N6O4S/c1-4-36(32,33)19-16(29-17(31(19)3)11-6-5-10(26)9-27-11)18-28-12-7-14-15(8-13(12)30(18)2)35-21(24,25)20(22,23)34-14/h5-9H,4,26H2,1-3H3.

What are the key properties of 6-[5-ethylsulfonyl-1-methyl-4-(6,6,7,7-tetrafluoro-3-methyl-[1,4]dioxino[2,3-f]benzimidazol-2-yl)imidazol-2-yl]pyridin-3-amine?

6-[5-ethylsulfonyl-1-methyl-4-(6,6,7,7-tetrafluoro-3-methyl-[1,4]dioxino[2,3-f]benzimidazol-2-yl)imidazol-2-yl]pyridin-3-amine has a molecular weight of 526.47 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-ethylsulfonyl-1-methyl-4-(6,6,7,7-tetrafluoro-3-methyl-[1,4]dioxino[2,3-f]benzimidazol-2-yl)imidazol-2-yl]pyridin-3-amine is sourced from PubChem (CID 162428084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).