ethyl 5-[(4-fluorophenyl)methyl]-3-[1-hydroxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpyridine-2-carboxylate

C24H31FN2O5 — CID 143931754

About ethyl 5-[(4-fluorophenyl)methyl]-3-[1-hydroxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpyridine-2-carboxylate

ethyl 5-[(4-fluorophenyl)methyl]-3-[1-hydroxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpyridine-2-carboxylate (PubChem CID 143931754) has the molecular formula C24H31FN2O5 and a molecular weight of 446.52 g/mol. Its IUPAC name is ethyl 5-[(4-fluorophenyl)methyl]-3-[1-hydroxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpyridine-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[(4-fluorophenyl)methyl]-3-[1-hydroxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpyridine-2-carboxylate
• PubChem CID: 143931754
• Molecular Formula: C24H31FN2O5
• Molecular Weight: 446.52 g/mol
• Exact Mass: 446.22
• IUPAC Name: ethyl 5-[(4-fluorophenyl)methyl]-3-[1-hydroxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpyridine-2-carboxylate
• SMILES: CCOC(=O)c1ncc(Cc2ccc(F)cc2)c(C)c1N(C(=O)OC(C)(C)C)C(O)CC
• InChI: InChI=1S/C24H31FN2O5/c1-7-19(28)27(23(30)32-24(4,5)6)21-15(3)17(13-16-9-11-18(25)12-10-16)14-26-20(21)22(29)31-8-2/h9-12,14,19,28H,7-8,13H2,1-6H3
• InChIKey: ISPZEKNLIFUMBI-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.52
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(4-fluorophenyl)methyl]-3-[1-hydroxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpyridine-2-carboxylate?

The IUPAC name of ethyl 5-[(4-fluorophenyl)methyl]-3-[1-hydroxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpyridine-2-carboxylate (CID 143931754) is ethyl 5-[(4-fluorophenyl)methyl]-3-[1-hydroxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpyridine-2-carboxylate.

What is the SMILES notation for ethyl 5-[(4-fluorophenyl)methyl]-3-[1-hydroxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpyridine-2-carboxylate?

The canonical SMILES for ethyl 5-[(4-fluorophenyl)methyl]-3-[1-hydroxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpyridine-2-carboxylate is CCOC(=O)c1ncc(Cc2ccc(F)cc2)c(C)c1N(C(=O)OC(C)(C)C)C(O)CC.

What is the InChIKey of ethyl 5-[(4-fluorophenyl)methyl]-3-[1-hydroxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpyridine-2-carboxylate?

The InChIKey is ISPZEKNLIFUMBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN2O5/c1-7-19(28)27(23(30)32-24(4,5)6)21-15(3)17(13-16-9-11-18(25)12-10-16)14-26-20(21)22(29)31-8-2/h9-12,14,19,28H,7-8,13H2,1-6H3.

What are the key properties of ethyl 5-[(4-fluorophenyl)methyl]-3-[1-hydroxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpyridine-2-carboxylate?

ethyl 5-[(4-fluorophenyl)methyl]-3-[1-hydroxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpyridine-2-carboxylate has a molecular weight of 446.52 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[(4-fluorophenyl)methyl]-3-[1-hydroxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpyridine-2-carboxylate is sourced from PubChem (CID 143931754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).