3-[(2,3-difluorophenoxy)methyl]-3-fluoro-1-methylazetidine;4-[(5-methyloxolane-2-carbonyl)amino]pyridine-2-carboxamide

C23H27F3N4O4 — CID 166159908

About 3-[(2,3-difluorophenoxy)methyl]-3-fluoro-1-methylazetidine;4-[(5-methyloxolane-2-carbonyl)amino]pyridine-2-carboxamide

3-[(2,3-difluorophenoxy)methyl]-3-fluoro-1-methylazetidine;4-[(5-methyloxolane-2-carbonyl)amino]pyridine-2-carboxamide (PubChem CID 166159908) has the molecular formula C23H27F3N4O4 and a molecular weight of 480.49 g/mol. Its IUPAC name is 3-[(2,3-difluorophenoxy)methyl]-3-fluoro-1-methylazetidine;4-[(5-methyloxolane-2-carbonyl)amino]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[(2,3-difluorophenoxy)methyl]-3-fluoro-1-methylazetidine;4-[(5-methyloxolane-2-carbonyl)amino]pyridine-2-carboxamide
• PubChem CID: 166159908
• Molecular Formula: C23H27F3N4O4
• Molecular Weight: 480.49 g/mol
• Exact Mass: 480.20
• IUPAC Name: 3-[(2,3-difluorophenoxy)methyl]-3-fluoro-1-methylazetidine;4-[(5-methyloxolane-2-carbonyl)amino]pyridine-2-carboxamide
• SMILES: CC1CCC(C(=O)Nc2ccnc(C(N)=O)c2)O1.CN1CC(F)(COc2cccc(F)c2F)C1
• InChI: InChI=1S/C12H15N3O3.C11H12F3NO/c1-7-2-3-10(18-7)12(17)15-8-4-5-14-9(6-8)11(13)16;1-15-5-11(14,6-15)7-16-9-4-2-3-8(12)10(9)13/h4-7,10H,2-3H2,1H3,(H2,13,16)(H,14,15,17);2-4H,5-7H2,1H3
• InChIKey: WEBCFWJYTUIEMG-UHFFFAOYSA-N
• XLogP: 2.68
• TPSA: 106.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.49
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(2,3-difluorophenoxy)methyl]-3-fluoro-1-methylazetidine;4-[(5-methyloxolane-2-carbonyl)amino]pyridine-2-carboxamide?

The IUPAC name of 3-[(2,3-difluorophenoxy)methyl]-3-fluoro-1-methylazetidine;4-[(5-methyloxolane-2-carbonyl)amino]pyridine-2-carboxamide (CID 166159908) is 3-[(2,3-difluorophenoxy)methyl]-3-fluoro-1-methylazetidine;4-[(5-methyloxolane-2-carbonyl)amino]pyridine-2-carboxamide.

What is the SMILES notation for 3-[(2,3-difluorophenoxy)methyl]-3-fluoro-1-methylazetidine;4-[(5-methyloxolane-2-carbonyl)amino]pyridine-2-carboxamide?

The canonical SMILES for 3-[(2,3-difluorophenoxy)methyl]-3-fluoro-1-methylazetidine;4-[(5-methyloxolane-2-carbonyl)amino]pyridine-2-carboxamide is CC1CCC(C(=O)Nc2ccnc(C(N)=O)c2)O1.CN1CC(F)(COc2cccc(F)c2F)C1.

What is the InChIKey of 3-[(2,3-difluorophenoxy)methyl]-3-fluoro-1-methylazetidine;4-[(5-methyloxolane-2-carbonyl)amino]pyridine-2-carboxamide?

The InChIKey is WEBCFWJYTUIEMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3.C11H12F3NO/c1-7-2-3-10(18-7)12(17)15-8-4-5-14-9(6-8)11(13)16;1-15-5-11(14,6-15)7-16-9-4-2-3-8(12)10(9)13/h4-7,10H,2-3H2,1H3,(H2,13,16)(H,14,15,17);2-4H,5-7H2,1H3.

What are the key properties of 3-[(2,3-difluorophenoxy)methyl]-3-fluoro-1-methylazetidine;4-[(5-methyloxolane-2-carbonyl)amino]pyridine-2-carboxamide?

3-[(2,3-difluorophenoxy)methyl]-3-fluoro-1-methylazetidine;4-[(5-methyloxolane-2-carbonyl)amino]pyridine-2-carboxamide has a molecular weight of 480.49 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2,3-difluorophenoxy)methyl]-3-fluoro-1-methylazetidine;4-[(5-methyloxolane-2-carbonyl)amino]pyridine-2-carboxamide is sourced from PubChem (CID 166159908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).