5-[2-(2,5-difluorophenyl)ethynyl]pyridine-2-carboxylic acid;N,3-dimethyloxetan-3-amine;5-[2-(4-fluorophenyl)ethynyl]-N-methyl-N-(3-methyloxetan-3-yl)pyridine-2-carboxamide

C38H35F3N4O5 — CID 172763209

About 5-[2-(2,5-difluorophenyl)ethynyl]pyridine-2-carboxylic acid;N,3-dimethyloxetan-3-amine;5-[2-(4-fluorophenyl)ethynyl]-N-methyl-N-(3-methyloxetan-3-yl)pyridine-2-carboxamide

5-[2-(2,5-difluorophenyl)ethynyl]pyridine-2-carboxylic acid;N,3-dimethyloxetan-3-amine;5-[2-(4-fluorophenyl)ethynyl]-N-methyl-N-(3-methyloxetan-3-yl)pyridine-2-carboxamide (PubChem CID 172763209) has the molecular formula C38H35F3N4O5 and a molecular weight of 684.72 g/mol. Its IUPAC name is 5-[2-(2,5-difluorophenyl)ethynyl]pyridine-2-carboxylic acid;N,3-dimethyloxetan-3-amine;5-[2-(4-fluorophenyl)ethynyl]-N-methyl-N-(3-methyloxetan-3-yl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[2-(2,5-difluorophenyl)ethynyl]pyridine-2-carboxylic acid;N,3-dimethyloxetan-3-amine;5-[2-(4-fluorophenyl)ethynyl]-N-methyl-N-(3-methyloxetan-3-yl)pyridine-2-carboxamide
• PubChem CID: 172763209
• Molecular Formula: C38H35F3N4O5
• Molecular Weight: 684.72 g/mol
• Exact Mass: 684.26
• IUPAC Name: 5-[2-(2,5-difluorophenyl)ethynyl]pyridine-2-carboxylic acid;N,3-dimethyloxetan-3-amine;5-[2-(4-fluorophenyl)ethynyl]-N-methyl-N-(3-methyloxetan-3-yl)pyridine-2-carboxamide
• SMILES: CN(C(=O)c1ccc(C#Cc2ccc(F)cc2)cn1)C1(C)COC1.CNC1(C)COC1.O=C(O)c1ccc(C#Cc2cc(F)ccc2F)cn1
• InChI: InChI=1S/C19H17FN2O2.C14H7F2NO2.C5H11NO/c1-19(12-24-13-19)22(2)18(23)17-10-7-15(11-21-17)4-3-14-5-8-16(20)9-6-14;15-11-4-5-12(16)10(7-11)3-1-9-2-6-13(14(18)19)17-8-9;1-5(6-2)3-7-4-5/h5-11H,12-13H2,1-2H3;2,4-8H,(H,18,19);6H,3-4H2,1-2H3
• InChIKey: LYWQRISQHWUGKR-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 113.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	684.72
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2,5-difluorophenyl)ethynyl]pyridine-2-carboxylic acid;N,3-dimethyloxetan-3-amine;5-[2-(4-fluorophenyl)ethynyl]-N-methyl-N-(3-methyloxetan-3-yl)pyridine-2-carboxamide?

The IUPAC name of 5-[2-(2,5-difluorophenyl)ethynyl]pyridine-2-carboxylic acid;N,3-dimethyloxetan-3-amine;5-[2-(4-fluorophenyl)ethynyl]-N-methyl-N-(3-methyloxetan-3-yl)pyridine-2-carboxamide (CID 172763209) is 5-[2-(2,5-difluorophenyl)ethynyl]pyridine-2-carboxylic acid;N,3-dimethyloxetan-3-amine;5-[2-(4-fluorophenyl)ethynyl]-N-methyl-N-(3-methyloxetan-3-yl)pyridine-2-carboxamide.

What is the SMILES notation for 5-[2-(2,5-difluorophenyl)ethynyl]pyridine-2-carboxylic acid;N,3-dimethyloxetan-3-amine;5-[2-(4-fluorophenyl)ethynyl]-N-methyl-N-(3-methyloxetan-3-yl)pyridine-2-carboxamide?

The canonical SMILES for 5-[2-(2,5-difluorophenyl)ethynyl]pyridine-2-carboxylic acid;N,3-dimethyloxetan-3-amine;5-[2-(4-fluorophenyl)ethynyl]-N-methyl-N-(3-methyloxetan-3-yl)pyridine-2-carboxamide is CN(C(=O)c1ccc(C#Cc2ccc(F)cc2)cn1)C1(C)COC1.CNC1(C)COC1.O=C(O)c1ccc(C#Cc2cc(F)ccc2F)cn1.

What is the InChIKey of 5-[2-(2,5-difluorophenyl)ethynyl]pyridine-2-carboxylic acid;N,3-dimethyloxetan-3-amine;5-[2-(4-fluorophenyl)ethynyl]-N-methyl-N-(3-methyloxetan-3-yl)pyridine-2-carboxamide?

The InChIKey is LYWQRISQHWUGKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN2O2.C14H7F2NO2.C5H11NO/c1-19(12-24-13-19)22(2)18(23)17-10-7-15(11-21-17)4-3-14-5-8-16(20)9-6-14;15-11-4-5-12(16)10(7-11)3-1-9-2-6-13(14(18)19)17-8-9;1-5(6-2)3-7-4-5/h5-11H,12-13H2,1-2H3;2,4-8H,(H,18,19);6H,3-4H2,1-2H3.

What are the key properties of 5-[2-(2,5-difluorophenyl)ethynyl]pyridine-2-carboxylic acid;N,3-dimethyloxetan-3-amine;5-[2-(4-fluorophenyl)ethynyl]-N-methyl-N-(3-methyloxetan-3-yl)pyridine-2-carboxamide?

5-[2-(2,5-difluorophenyl)ethynyl]pyridine-2-carboxylic acid;N,3-dimethyloxetan-3-amine;5-[2-(4-fluorophenyl)ethynyl]-N-methyl-N-(3-methyloxetan-3-yl)pyridine-2-carboxamide has a molecular weight of 684.72 g/mol, XLogP of 4.93, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(2,5-difluorophenyl)ethynyl]pyridine-2-carboxylic acid;N,3-dimethyloxetan-3-amine;5-[2-(4-fluorophenyl)ethynyl]-N-methyl-N-(3-methyloxetan-3-yl)pyridine-2-carboxamide is sourced from PubChem (CID 172763209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).