[2,2-dimethyl-4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]-[5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridin-2-yl]methanone

C27H30FN5O4S — CID 122573878

About [2,2-dimethyl-4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]-[5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridin-2-yl]methanone

[2,2-dimethyl-4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]-[5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridin-2-yl]methanone (PubChem CID 122573878) has the molecular formula C27H30FN5O4S and a molecular weight of 539.63 g/mol. Its IUPAC name is [2,2-dimethyl-4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]-[5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridin-2-yl]methanone.

Molecular Properties

• Compound Name: [2,2-dimethyl-4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]-[5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridin-2-yl]methanone
• PubChem CID: 122573878
• Molecular Formula: C27H30FN5O4S
• Molecular Weight: 539.63 g/mol
• Exact Mass: 539.20
• IUPAC Name: [2,2-dimethyl-4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]-[5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridin-2-yl]methanone
• SMILES: CC(C)c1cc(-c2ccc(F)cc2)nc2cc(C(=O)N3CCN(S(=O)(=O)c4cn(C)cn4)CC3(C)C)oc12
• InChI: InChI=1S/C27H30FN5O4S/c1-17(2)20-12-21(18-6-8-19(28)9-7-18)30-22-13-23(37-25(20)22)26(34)33-11-10-32(15-27(33,3)4)38(35,36)24-14-31(5)16-29-24/h6-9,12-14,16-17H,10-11,15H2,1-5H3
• InChIKey: FLBDOGSRYOCOPK-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 101.54 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.63
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [2,2-dimethyl-4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]-[5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridin-2-yl]methanone (CID 122573878) is [2,2-dimethyl-4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]-[5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridin-2-yl]methanone.

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

The canonical SMILES for [2,2-dimethyl-4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]-[5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridin-2-yl]methanone is CC(C)c1cc(-c2ccc(F)cc2)nc2cc(C(=O)N3CCN(S(=O)(=O)c4cn(C)cn4)CC3(C)C)oc12.

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

The InChIKey is FLBDOGSRYOCOPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN5O4S/c1-17(2)20-12-21(18-6-8-19(28)9-7-18)30-22-13-23(37-25(20)22)26(34)33-11-10-32(15-27(33,3)4)38(35,36)24-14-31(5)16-29-24/h6-9,12-14,16-17H,10-11,15H2,1-5H3.

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

[2,2-dimethyl-4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]-[5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridin-2-yl]methanone has a molecular weight of 539.63 g/mol, XLogP of 4.42, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2,2-dimethyl-4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]-[5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridin-2-yl]methanone is sourced from PubChem (CID 122573878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).