1-[4-[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-methylsulfonylpropan-1-one

C28H34FN3O5S — CID 134296640

About 1-[4-[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-methylsulfonylpropan-1-one

1-[4-[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-methylsulfonylpropan-1-one (PubChem CID 134296640) has the molecular formula C28H34FN3O5S and a molecular weight of 543.66 g/mol. Its IUPAC name is 1-[4-[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-methylsulfonylpropan-1-one.

Molecular Properties

• Compound Name: 1-[4-[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-methylsulfonylpropan-1-one
• PubChem CID: 134296640
• Molecular Formula: C28H34FN3O5S
• Molecular Weight: 543.66 g/mol
• Exact Mass: 543.22
• IUPAC Name: 1-[4-[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-methylsulfonylpropan-1-one
• SMILES: CC(C)(C)c1cc(-c2ccc(F)cc2)nc2cc(C(=O)N3CCN(C(=O)CCS(C)(=O)=O)CC3(C)C)oc12
• InChI: InChI=1S/C28H34FN3O5S/c1-27(2,3)20-15-21(18-7-9-19(29)10-8-18)30-22-16-23(37-25(20)22)26(34)32-13-12-31(17-28(32,4)5)24(33)11-14-38(6,35)36/h7-10,15-16H,11-14,17H2,1-6H3
• InChIKey: LOKASBILJCVJNN-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 100.79 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.66
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-methylsulfonylpropan-1-one?

The IUPAC name of 1-[4-[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-methylsulfonylpropan-1-one (CID 134296640) is 1-[4-[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-methylsulfonylpropan-1-one.

What is the SMILES notation for 1-[4-[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-methylsulfonylpropan-1-one?

The canonical SMILES for 1-[4-[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-methylsulfonylpropan-1-one is CC(C)(C)c1cc(-c2ccc(F)cc2)nc2cc(C(=O)N3CCN(C(=O)CCS(C)(=O)=O)CC3(C)C)oc12.

What is the InChIKey of 1-[4-[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-methylsulfonylpropan-1-one?

The InChIKey is LOKASBILJCVJNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN3O5S/c1-27(2,3)20-15-21(18-7-9-19(29)10-8-18)30-22-16-23(37-25(20)22)26(34)32-13-12-31(17-28(32,4)5)24(33)11-14-38(6,35)36/h7-10,15-16H,11-14,17H2,1-6H3.

What are the key properties of 1-[4-[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-methylsulfonylpropan-1-one?

1-[4-[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-methylsulfonylpropan-1-one has a molecular weight of 543.66 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-methylsulfonylpropan-1-one is sourced from PubChem (CID 134296640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).