2-[1-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethylpiperidin-4-yl]acetic acid;2-[1-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethylpiperidin-4-yl]-N-(trifluoromethylsulfonyl)acetamide;hydroiodide

C55H61Cl2F5IN5O9S — CID 161019035

About 2-[1-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethylpiperidin-4-yl]acetic acid;2-[1-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethylpiperidin-4-yl]-N-(trifluoromethylsulfonyl)acetamide;hydroiodide

2-[1-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethylpiperidin-4-yl]acetic acid;2-[1-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethylpiperidin-4-yl]-N-(trifluoromethylsulfonyl)acetamide;hydroiodide (PubChem CID 161019035) has the molecular formula C55H61Cl2F5IN5O9S and a molecular weight of 1260.99 g/mol. Its IUPAC name is 2-[1-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethylpiperidin-4-yl]acetic acid;2-[1-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethylpiperidin-4-yl]-N-(trifluoromethylsulfonyl)acetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[1-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethylpiperidin-4-yl]acetic acid;2-[1-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethylpiperidin-4-yl]-N-(trifluoromethylsulfonyl)acetamide;hydroiodide
• PubChem CID: 161019035
• Molecular Formula: C55H61Cl2F5IN5O9S
• Molecular Weight: 1260.99 g/mol
• Exact Mass: 1259.25
• IUPAC Name: 2-[1-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethylpiperidin-4-yl]acetic acid;2-[1-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethylpiperidin-4-yl]-N-(trifluoromethylsulfonyl)acetamide;hydroiodide
• SMILES: CC(C)(C)c1cc(-c2ccc(Cl)c(F)c2)nc2cc(C(=O)N3CCC(CC(=O)NS(=O)(=O)C(F)(F)F)CC3(C)C)oc12.CC(C)(C)c1cc(-c2ccc(Cl)c(F)c2)nc2cc(C(=O)N3CCC(CC(=O)O)CC3(C)C)oc12.I
• InChI: InChI=1S/C28H30ClF4N3O5S.C27H30ClFN2O4.HI/c1-26(2,3)17-12-20(16-6-7-18(29)19(30)11-16)34-21-13-22(41-24(17)21)25(38)36-9-8-15(14-27(36,4)5)10-23(37)35-42(39,40)28(31,32)33;1-26(2,3)17-12-20(16-6-7-18(28)19(29)11-16)30-21-13-22(35-24(17)21)25(34)31-9-8-15(10-23(32)33)14-27(31,4)5;/h6-7,11-13,15H,8-10,14H2,1-5H3,(H,35,37);6-7,11-13,15H,8-10,14H2,1-5H3,(H,32,33);1H
• InChIKey: YLVRWDGLCGANHG-UHFFFAOYSA-N
• XLogP: 13.88
• TPSA: 193.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1260.99
LogP ≤ 5	13.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethylpiperidin-4-yl]acetic acid;2-[1-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethylpiperidin-4-yl]-N-(trifluoromethylsulfonyl)acetamide;hydroiodide?

The IUPAC name of 2-[1-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethylpiperidin-4-yl]acetic acid;2-[1-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethylpiperidin-4-yl]-N-(trifluoromethylsulfonyl)acetamide;hydroiodide (CID 161019035) is 2-[1-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethylpiperidin-4-yl]acetic acid;2-[1-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethylpiperidin-4-yl]-N-(trifluoromethylsulfonyl)acetamide;hydroiodide.

What is the SMILES notation for 2-[1-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethylpiperidin-4-yl]acetic acid;2-[1-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethylpiperidin-4-yl]-N-(trifluoromethylsulfonyl)acetamide;hydroiodide?

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

What is the InChIKey of 2-[1-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethylpiperidin-4-yl]acetic acid;2-[1-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethylpiperidin-4-yl]-N-(trifluoromethylsulfonyl)acetamide;hydroiodide?

The InChIKey is YLVRWDGLCGANHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClF4N3O5S.C27H30ClFN2O4.HI/c1-26(2,3)17-12-20(16-6-7-18(29)19(30)11-16)34-21-13-22(41-24(17)21)25(38)36-9-8-15(14-27(36,4)5)10-23(37)35-42(39,40)28(31,32)33;1-26(2,3)17-12-20(16-6-7-18(28)19(29)11-16)30-21-13-22(35-24(17)21)25(34)31-9-8-15(10-23(32)33)14-27(31,4)5;/h6-7,11-13,15H,8-10,14H2,1-5H3,(H,35,37);6-7,11-13,15H,8-10,14H2,1-5H3,(H,32,33);1H.

What are the key properties of 2-[1-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethylpiperidin-4-yl]acetic acid;2-[1-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethylpiperidin-4-yl]-N-(trifluoromethylsulfonyl)acetamide;hydroiodide?

2-[1-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethylpiperidin-4-yl]acetic acid;2-[1-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethylpiperidin-4-yl]-N-(trifluoromethylsulfonyl)acetamide;hydroiodide has a molecular weight of 1260.99 g/mol, XLogP of 13.88, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethylpiperidin-4-yl]acetic acid;2-[1-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethylpiperidin-4-yl]-N-(trifluoromethylsulfonyl)acetamide;hydroiodide is sourced from PubChem (CID 161019035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).