1-[1-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethylpiperidin-4-yl]-3-methylsulfonylurea

C27H32ClFN4O5S — CID 122573921

About 1-[1-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethylpiperidin-4-yl]-3-methylsulfonylurea

1-[1-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethylpiperidin-4-yl]-3-methylsulfonylurea (PubChem CID 122573921) has the molecular formula C27H32ClFN4O5S and a molecular weight of 579.09 g/mol. Its IUPAC name is 1-[1-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethylpiperidin-4-yl]-3-methylsulfonylurea.

Molecular Properties

• Compound Name: 1-[1-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethylpiperidin-4-yl]-3-methylsulfonylurea
• PubChem CID: 122573921
• Molecular Formula: C27H32ClFN4O5S
• Molecular Weight: 579.09 g/mol
• Exact Mass: 578.18
• IUPAC Name: 1-[1-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethylpiperidin-4-yl]-3-methylsulfonylurea
• SMILES: CC(C)(C)c1cc(-c2ccc(Cl)c(F)c2)nc2cc(C(=O)N3CCC(NC(=O)NS(C)(=O)=O)CC3(C)C)oc12
• InChI: InChI=1S/C27H32ClFN4O5S/c1-26(2,3)17-12-20(15-7-8-18(28)19(29)11-15)31-21-13-22(38-23(17)21)24(34)33-10-9-16(14-27(33,4)5)30-25(35)32-39(6,36)37/h7-8,11-13,16H,9-10,14H2,1-6H3,(H2,30,32,35)
• InChIKey: HOSUESCKERKKKV-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 121.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.09
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[1-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethylpiperidin-4-yl]-3-methylsulfonylurea (CID 122573921) is 1-[1-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethylpiperidin-4-yl]-3-methylsulfonylurea.

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

The canonical SMILES for 1-[1-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethylpiperidin-4-yl]-3-methylsulfonylurea is CC(C)(C)c1cc(-c2ccc(Cl)c(F)c2)nc2cc(C(=O)N3CCC(NC(=O)NS(C)(=O)=O)CC3(C)C)oc12.

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

The InChIKey is HOSUESCKERKKKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClFN4O5S/c1-26(2,3)17-12-20(15-7-8-18(28)19(29)11-15)31-21-13-22(38-23(17)21)24(34)33-10-9-16(14-27(33,4)5)30-25(35)32-39(6,36)37/h7-8,11-13,16H,9-10,14H2,1-6H3,(H2,30,32,35).

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

1-[1-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethylpiperidin-4-yl]-3-methylsulfonylurea has a molecular weight of 579.09 g/mol, XLogP of 5.23, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethylpiperidin-4-yl]-3-methylsulfonylurea is sourced from PubChem (CID 122573921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).