5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide;pyrrolidine

C33H36F4N4O3 — CID 162107160

About 5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide;pyrrolidine

5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide;pyrrolidine (PubChem CID 162107160) has the molecular formula C33H36F4N4O3 and a molecular weight of 612.67 g/mol. Its IUPAC name is 5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide;pyrrolidine.

Molecular Properties

• Compound Name: 5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide;pyrrolidine
• PubChem CID: 162107160
• Molecular Formula: C33H36F4N4O3
• Molecular Weight: 612.67 g/mol
• Exact Mass: 612.27
• IUPAC Name: 5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide;pyrrolidine
• SMILES: C1CCNC1.CNC(=O)c1c(-c2ccc(F)cc2)oc2nc(CCC(F)(F)F)c(-c3cccc(C(=O)NC(C)(C)C)c3)cc12
• InChI: InChI=1S/C29H27F4N3O3.C4H9N/c1-28(2,3)36-25(37)18-7-5-6-17(14-18)20-15-21-23(26(38)34-4)24(16-8-10-19(30)11-9-16)39-27(21)35-22(20)12-13-29(31,32)33;1-2-4-5-3-1/h5-11,14-15H,12-13H2,1-4H3,(H,34,38)(H,36,37);5H,1-4H2
• InChIKey: ZFQUMMOYFZADHD-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 96.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.67
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide;pyrrolidine?

The IUPAC name of 5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide;pyrrolidine (CID 162107160) is 5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide;pyrrolidine.

What is the SMILES notation for 5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide;pyrrolidine?

The canonical SMILES for 5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide;pyrrolidine is C1CCNC1.CNC(=O)c1c(-c2ccc(F)cc2)oc2nc(CCC(F)(F)F)c(-c3cccc(C(=O)NC(C)(C)C)c3)cc12.

What is the InChIKey of 5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide;pyrrolidine?

The InChIKey is ZFQUMMOYFZADHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F4N3O3.C4H9N/c1-28(2,3)36-25(37)18-7-5-6-17(14-18)20-15-21-23(26(38)34-4)24(16-8-10-19(30)11-9-16)39-27(21)35-22(20)12-13-29(31,32)33;1-2-4-5-3-1/h5-11,14-15H,12-13H2,1-4H3,(H,34,38)(H,36,37);5H,1-4H2.

What are the key properties of 5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide;pyrrolidine?

5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide;pyrrolidine has a molecular weight of 612.67 g/mol, XLogP of 7.05, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide;pyrrolidine is sourced from PubChem (CID 162107160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).