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

C24H31FN2O5 — CID 143931754

IUPACethyl 5-[(4-fluorophenyl)methyl]-3-[1-hydroxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpyridine-2-carboxylate
SMILESCCOC(=O)c1ncc(Cc2ccc(F)cc2)c(C)c1N(C(=O)OC(C)(C)C)C(O)CC
InChIInChI=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
InChIKeyISPZEKNLIFUMBI-UHFFFAOYSA-N
MW446.52 g/mol
LogP4.77
Rot. Bonds7

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 Nameethyl 5-[(4-fluorophenyl)methyl]-3-[1-hydroxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpyridine-2-carboxylate
PubChem CID143931754
Molecular FormulaC24H31FN2O5
Molecular Weight446.52 g/mol
Exact Mass446.22
IUPAC Nameethyl 5-[(4-fluorophenyl)methyl]-3-[1-hydroxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpyridine-2-carboxylate
SMILESCCOC(=O)c1ncc(Cc2ccc(F)cc2)c(C)c1N(C(=O)OC(C)(C)C)C(O)CC
InChIInChI=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
InChIKeyISPZEKNLIFUMBI-UHFFFAOYSA-N
XLogP4.77
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.52
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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).