[4-(2,3-dimethylimidazol-4-yl)sulfonyl-2,2-dimethylpiperazin-1-yl]-[5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridin-2-yl]methanone

C28H32FN5O4S — CID 122574081

About [4-(2,3-dimethylimidazol-4-yl)sulfonyl-2,2-dimethylpiperazin-1-yl]-[5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridin-2-yl]methanone

[4-(2,3-dimethylimidazol-4-yl)sulfonyl-2,2-dimethylpiperazin-1-yl]-[5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridin-2-yl]methanone (PubChem CID 122574081) has the molecular formula C28H32FN5O4S and a molecular weight of 553.66 g/mol. Its IUPAC name is [4-(2,3-dimethylimidazol-4-yl)sulfonyl-2,2-dimethylpiperazin-1-yl]-[5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridin-2-yl]methanone.

Molecular Properties

• Compound Name: [4-(2,3-dimethylimidazol-4-yl)sulfonyl-2,2-dimethylpiperazin-1-yl]-[5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridin-2-yl]methanone
• PubChem CID: 122574081
• Molecular Formula: C28H32FN5O4S
• Molecular Weight: 553.66 g/mol
• Exact Mass: 553.22
• IUPAC Name: [4-(2,3-dimethylimidazol-4-yl)sulfonyl-2,2-dimethylpiperazin-1-yl]-[5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridin-2-yl]methanone
• SMILES: Cc1ncc(S(=O)(=O)N2CCN(C(=O)c3cc4nc(-c5ccc(F)cc5)cc(C(C)C)c4o3)C(C)(C)C2)n1C
• InChI: InChI=1S/C28H32FN5O4S/c1-17(2)21-13-22(19-7-9-20(29)10-8-19)31-23-14-24(38-26(21)23)27(35)34-12-11-33(16-28(34,4)5)39(36,37)25-15-30-18(3)32(25)6/h7-10,13-15,17H,11-12,16H2,1-6H3
• InChIKey: SIVVCFRRMUBJGL-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 101.54 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.66
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [4-(2,3-dimethylimidazol-4-yl)sulfonyl-2,2-dimethylpiperazin-1-yl]-[5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridin-2-yl]methanone?

The IUPAC name of [4-(2,3-dimethylimidazol-4-yl)sulfonyl-2,2-dimethylpiperazin-1-yl]-[5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridin-2-yl]methanone (CID 122574081) is [4-(2,3-dimethylimidazol-4-yl)sulfonyl-2,2-dimethylpiperazin-1-yl]-[5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridin-2-yl]methanone.

What is the SMILES notation for [4-(2,3-dimethylimidazol-4-yl)sulfonyl-2,2-dimethylpiperazin-1-yl]-[5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridin-2-yl]methanone?

The canonical SMILES for [4-(2,3-dimethylimidazol-4-yl)sulfonyl-2,2-dimethylpiperazin-1-yl]-[5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridin-2-yl]methanone is Cc1ncc(S(=O)(=O)N2CCN(C(=O)c3cc4nc(-c5ccc(F)cc5)cc(C(C)C)c4o3)C(C)(C)C2)n1C.

What is the InChIKey of [4-(2,3-dimethylimidazol-4-yl)sulfonyl-2,2-dimethylpiperazin-1-yl]-[5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridin-2-yl]methanone?

The InChIKey is SIVVCFRRMUBJGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN5O4S/c1-17(2)21-13-22(19-7-9-20(29)10-8-19)31-23-14-24(38-26(21)23)27(35)34-12-11-33(16-28(34,4)5)39(36,37)25-15-30-18(3)32(25)6/h7-10,13-15,17H,11-12,16H2,1-6H3.

What are the key properties of [4-(2,3-dimethylimidazol-4-yl)sulfonyl-2,2-dimethylpiperazin-1-yl]-[5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridin-2-yl]methanone?

[4-(2,3-dimethylimidazol-4-yl)sulfonyl-2,2-dimethylpiperazin-1-yl]-[5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridin-2-yl]methanone has a molecular weight of 553.66 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(2,3-dimethylimidazol-4-yl)sulfonyl-2,2-dimethylpiperazin-1-yl]-[5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridin-2-yl]methanone is sourced from PubChem (CID 122574081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).