propan-2-yl 6-bromo-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate

C21H24BrFN2O4 — CID 143931883

About propan-2-yl 6-bromo-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate

propan-2-yl 6-bromo-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate (PubChem CID 143931883) has the molecular formula C21H24BrFN2O4 and a molecular weight of 467.34 g/mol. Its IUPAC name is propan-2-yl 6-bromo-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 6-bromo-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate
• PubChem CID: 143931883
• Molecular Formula: C21H24BrFN2O4
• Molecular Weight: 467.34 g/mol
• Exact Mass: 466.09
• IUPAC Name: propan-2-yl 6-bromo-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate
• SMILES: CC(C)OC(=O)c1nc(Br)c(Cc2ccc(F)cc2)cc1NC(=O)OC(C)(C)C
• InChI: InChI=1S/C21H24BrFN2O4/c1-12(2)28-19(26)17-16(24-20(27)29-21(3,4)5)11-14(18(22)25-17)10-13-6-8-15(23)9-7-13/h6-9,11-12H,10H2,1-5H3,(H,24,27)
• InChIKey: GLMMKXAVHNNBMU-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 77.52 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	467.34
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 6-bromo-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate?

The IUPAC name of propan-2-yl 6-bromo-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate (CID 143931883) is propan-2-yl 6-bromo-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate.

What is the SMILES notation for propan-2-yl 6-bromo-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate?

The canonical SMILES for propan-2-yl 6-bromo-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate is CC(C)OC(=O)c1nc(Br)c(Cc2ccc(F)cc2)cc1NC(=O)OC(C)(C)C.

What is the InChIKey of propan-2-yl 6-bromo-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate?

The InChIKey is GLMMKXAVHNNBMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrFN2O4/c1-12(2)28-19(26)17-16(24-20(27)29-21(3,4)5)11-14(18(22)25-17)10-13-6-8-15(23)9-7-13/h6-9,11-12H,10H2,1-5H3,(H,24,27).

What are the key properties of propan-2-yl 6-bromo-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate?

propan-2-yl 6-bromo-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate has a molecular weight of 467.34 g/mol, XLogP of 5.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 6-bromo-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate is sourced from PubChem (CID 143931883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).