methyl 6-(5-fluoro-3-pyridinyl)-3-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridine-2-carboxylate

C21H26FN3O5 — CID 130471259

About methyl 6-(5-fluoro-3-pyridinyl)-3-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridine-2-carboxylate

methyl 6-(5-fluoro-3-pyridinyl)-3-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridine-2-carboxylate (PubChem CID 130471259) has the molecular formula C21H26FN3O5 and a molecular weight of 419.45 g/mol. Its IUPAC name is methyl 6-(5-fluoro-3-pyridinyl)-3-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 6-(5-fluoro-3-pyridinyl)-3-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridine-2-carboxylate
• PubChem CID: 130471259
• Molecular Formula: C21H26FN3O5
• Molecular Weight: 419.45 g/mol
• Exact Mass: 419.19
• IUPAC Name: methyl 6-(5-fluoro-3-pyridinyl)-3-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridine-2-carboxylate
• SMILES: COC(=O)c1nc(-c2cncc(F)c2)ccc1N(OC(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C21H26FN3O5/c1-20(2,3)29-19(27)25(30-21(4,5)6)16-9-8-15(24-17(16)18(26)28-7)13-10-14(22)12-23-11-13/h8-12H,1-7H3
• InChIKey: OOLASJMMTFLKIA-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 90.85 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.45
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 6-(5-fluoro-3-pyridinyl)-3-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridine-2-carboxylate?

The IUPAC name of methyl 6-(5-fluoro-3-pyridinyl)-3-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridine-2-carboxylate (CID 130471259) is methyl 6-(5-fluoro-3-pyridinyl)-3-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridine-2-carboxylate.

What is the SMILES notation for methyl 6-(5-fluoro-3-pyridinyl)-3-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridine-2-carboxylate?

The canonical SMILES for methyl 6-(5-fluoro-3-pyridinyl)-3-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridine-2-carboxylate is COC(=O)c1nc(-c2cncc(F)c2)ccc1N(OC(C)(C)C)C(=O)OC(C)(C)C.

What is the InChIKey of methyl 6-(5-fluoro-3-pyridinyl)-3-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridine-2-carboxylate?

The InChIKey is OOLASJMMTFLKIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O5/c1-20(2,3)29-19(27)25(30-21(4,5)6)16-9-8-15(24-17(16)18(26)28-7)13-10-14(22)12-23-11-13/h8-12H,1-7H3.

What are the key properties of methyl 6-(5-fluoro-3-pyridinyl)-3-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridine-2-carboxylate?

methyl 6-(5-fluoro-3-pyridinyl)-3-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridine-2-carboxylate has a molecular weight of 419.45 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-(5-fluoro-3-pyridinyl)-3-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridine-2-carboxylate is sourced from PubChem (CID 130471259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).