methyl 5-[[cyclohexyl-(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]amino]pyridine-2-carboxylate

C23H25FN2O3 — CID 66777793

About methyl 5-[[cyclohexyl-(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]amino]pyridine-2-carboxylate

methyl 5-[[cyclohexyl-(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]amino]pyridine-2-carboxylate (PubChem CID 66777793) has the molecular formula C23H25FN2O3 and a molecular weight of 396.46 g/mol. Its IUPAC name is methyl 5-[[cyclohexyl-(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]amino]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[cyclohexyl-(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]amino]pyridine-2-carboxylate
• PubChem CID: 66777793
• Molecular Formula: C23H25FN2O3
• Molecular Weight: 396.46 g/mol
• Exact Mass: 396.18
• IUPAC Name: methyl 5-[[cyclohexyl-(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]amino]pyridine-2-carboxylate
• SMILES: COC(=O)c1ccc(NC(c2oc3ccc(F)cc3c2C)C2CCCCC2)cn1
• InChI: InChI=1S/C23H25FN2O3/c1-14-18-12-16(24)8-11-20(18)29-22(14)21(15-6-4-3-5-7-15)26-17-9-10-19(25-13-17)23(27)28-2/h8-13,15,21,26H,3-7H2,1-2H3
• InChIKey: GYBRVASITZYBSZ-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 64.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	396.46
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[cyclohexyl-(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]amino]pyridine-2-carboxylate?

The IUPAC name of methyl 5-[[cyclohexyl-(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]amino]pyridine-2-carboxylate (CID 66777793) is methyl 5-[[cyclohexyl-(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]amino]pyridine-2-carboxylate.

What is the SMILES notation for methyl 5-[[cyclohexyl-(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]amino]pyridine-2-carboxylate?

The canonical SMILES for methyl 5-[[cyclohexyl-(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]amino]pyridine-2-carboxylate is COC(=O)c1ccc(NC(c2oc3ccc(F)cc3c2C)C2CCCCC2)cn1.

What is the InChIKey of methyl 5-[[cyclohexyl-(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]amino]pyridine-2-carboxylate?

The InChIKey is GYBRVASITZYBSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2O3/c1-14-18-12-16(24)8-11-20(18)29-22(14)21(15-6-4-3-5-7-15)26-17-9-10-19(25-13-17)23(27)28-2/h8-13,15,21,26H,3-7H2,1-2H3.

What are the key properties of methyl 5-[[cyclohexyl-(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]amino]pyridine-2-carboxylate?

methyl 5-[[cyclohexyl-(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]amino]pyridine-2-carboxylate has a molecular weight of 396.46 g/mol, XLogP of 5.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[cyclohexyl-(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]amino]pyridine-2-carboxylate is sourced from PubChem (CID 66777793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).