5-(3,3-difluoroazetidin-1-yl)-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid;N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)-1-methylsulfonylpropan-2-yl]decan-1-amine

C28H42F5N5O6S — CID 158031524

About 5-(3,3-difluoroazetidin-1-yl)-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid;N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)-1-methylsulfonylpropan-2-yl]decan-1-amine

5-(3,3-difluoroazetidin-1-yl)-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid;N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)-1-methylsulfonylpropan-2-yl]decan-1-amine (PubChem CID 158031524) has the molecular formula C28H42F5N5O6S and a molecular weight of 671.73 g/mol. Its IUPAC name is 5-(3,3-difluoroazetidin-1-yl)-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid;N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)-1-methylsulfonylpropan-2-yl]decan-1-amine.

Molecular Properties

• Compound Name: 5-(3,3-difluoroazetidin-1-yl)-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid;N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)-1-methylsulfonylpropan-2-yl]decan-1-amine
• PubChem CID: 158031524
• Molecular Formula: C28H42F5N5O6S
• Molecular Weight: 671.73 g/mol
• Exact Mass: 671.28
• IUPAC Name: 5-(3,3-difluoroazetidin-1-yl)-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid;N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)-1-methylsulfonylpropan-2-yl]decan-1-amine
• SMILES: CCCCCCCCCCNC(C)(CS(C)(=O)=O)c1noc(C)n1.O=C(O)c1cc(OCC(F)(F)F)c(N2CC(F)(F)C2)cn1
• InChI: InChI=1S/C17H33N3O3S.C11H9F5N2O3/c1-5-6-7-8-9-10-11-12-13-18-17(3,14-24(4,21)22)16-19-15(2)23-20-16;12-10(13)3-18(4-10)7-2-17-6(9(19)20)1-8(7)21-5-11(14,15)16/h18H,5-14H2,1-4H3;1-2H,3-5H2,(H,19,20)
• InChIKey: FHFSYMWGRIMXQK-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 147.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.73
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(3,3-difluoroazetidin-1-yl)-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid;N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)-1-methylsulfonylpropan-2-yl]decan-1-amine?

The IUPAC name of 5-(3,3-difluoroazetidin-1-yl)-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid;N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)-1-methylsulfonylpropan-2-yl]decan-1-amine (CID 158031524) is 5-(3,3-difluoroazetidin-1-yl)-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid;N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)-1-methylsulfonylpropan-2-yl]decan-1-amine.

What is the SMILES notation for 5-(3,3-difluoroazetidin-1-yl)-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid;N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)-1-methylsulfonylpropan-2-yl]decan-1-amine?

The canonical SMILES for 5-(3,3-difluoroazetidin-1-yl)-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid;N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)-1-methylsulfonylpropan-2-yl]decan-1-amine is CCCCCCCCCCNC(C)(CS(C)(=O)=O)c1noc(C)n1.O=C(O)c1cc(OCC(F)(F)F)c(N2CC(F)(F)C2)cn1.

What is the InChIKey of 5-(3,3-difluoroazetidin-1-yl)-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid;N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)-1-methylsulfonylpropan-2-yl]decan-1-amine?

The InChIKey is FHFSYMWGRIMXQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N3O3S.C11H9F5N2O3/c1-5-6-7-8-9-10-11-12-13-18-17(3,14-24(4,21)22)16-19-15(2)23-20-16;12-10(13)3-18(4-10)7-2-17-6(9(19)20)1-8(7)21-5-11(14,15)16/h18H,5-14H2,1-4H3;1-2H,3-5H2,(H,19,20).

What are the key properties of 5-(3,3-difluoroazetidin-1-yl)-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid;N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)-1-methylsulfonylpropan-2-yl]decan-1-amine?

5-(3,3-difluoroazetidin-1-yl)-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid;N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)-1-methylsulfonylpropan-2-yl]decan-1-amine has a molecular weight of 671.73 g/mol, XLogP of 5.54, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3,3-difluoroazetidin-1-yl)-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid;N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)-1-methylsulfonylpropan-2-yl]decan-1-amine is sourced from PubChem (CID 158031524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).