ethyl 5-iodo-6-[[(2R)-1-(4-iodophenoxy)propan-2-yl]amino]pyridine-3-carboxylate

C17H18I2N2O3 — CID 70296452

IUPACethyl 5-iodo-6-[[(2R)-1-(4-iodophenoxy)propan-2-yl]amino]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(N[C@H](C)COc2ccc(I)cc2)c(I)c1
InChIInChI=1S/C17H18I2N2O3/c1-3-23-17(22)12-8-15(19)16(20-9-12)21-11(2)10-24-14-6-4-13(18)5-7-14/h4-9,11H,3,10H2,1-2H3,(H,20,21)/t11-/m1/s1
InChIKeyRRZKREINLFVRDW-LLVKDONJSA-N
MW552.15 g/mol
LogP4.35
Rot. Bonds7

About ethyl 5-iodo-6-[[(2R)-1-(4-iodophenoxy)propan-2-yl]amino]pyridine-3-carboxylate

ethyl 5-iodo-6-[[(2R)-1-(4-iodophenoxy)propan-2-yl]amino]pyridine-3-carboxylate (PubChem CID 70296452) has the molecular formula C17H18I2N2O3 and a molecular weight of 552.15 g/mol. Its IUPAC name is ethyl 5-iodo-6-[[(2R)-1-(4-iodophenoxy)propan-2-yl]amino]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-iodo-6-[[(2R)-1-(4-iodophenoxy)propan-2-yl]amino]pyridine-3-carboxylate
PubChem CID70296452
Molecular FormulaC17H18I2N2O3
Molecular Weight552.15 g/mol
Exact Mass551.94
IUPAC Nameethyl 5-iodo-6-[[(2R)-1-(4-iodophenoxy)propan-2-yl]amino]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(N[C@H](C)COc2ccc(I)cc2)c(I)c1
InChIInChI=1S/C17H18I2N2O3/c1-3-23-17(22)12-8-15(19)16(20-9-12)21-11(2)10-24-14-6-4-13(18)5-7-14/h4-9,11H,3,10H2,1-2H3,(H,20,21)/t11-/m1/s1
InChIKeyRRZKREINLFVRDW-LLVKDONJSA-N
XLogP4.35
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.15
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-iodo-6-[[(2R)-1-(4-iodophenoxy)propan-2-yl]amino]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-iodo-6-[[(2R)-1-(4-iodophenoxy)propan-2-yl]amino]pyridine-3-carboxylate (CID 70296452) is ethyl 5-iodo-6-[[(2R)-1-(4-iodophenoxy)propan-2-yl]amino]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-iodo-6-[[(2R)-1-(4-iodophenoxy)propan-2-yl]amino]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-iodo-6-[[(2R)-1-(4-iodophenoxy)propan-2-yl]amino]pyridine-3-carboxylate is CCOC(=O)c1cnc(N[C@H](C)COc2ccc(I)cc2)c(I)c1.
What is the InChIKey of ethyl 5-iodo-6-[[(2R)-1-(4-iodophenoxy)propan-2-yl]amino]pyridine-3-carboxylate?
The InChIKey is RRZKREINLFVRDW-LLVKDONJSA-N. The full InChI is InChI=1S/C17H18I2N2O3/c1-3-23-17(22)12-8-15(19)16(20-9-12)21-11(2)10-24-14-6-4-13(18)5-7-14/h4-9,11H,3,10H2,1-2H3,(H,20,21)/t11-/m1/s1.
What are the key properties of ethyl 5-iodo-6-[[(2R)-1-(4-iodophenoxy)propan-2-yl]amino]pyridine-3-carboxylate?
ethyl 5-iodo-6-[[(2R)-1-(4-iodophenoxy)propan-2-yl]amino]pyridine-3-carboxylate has a molecular weight of 552.15 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-iodo-6-[[(2R)-1-(4-iodophenoxy)propan-2-yl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 70296452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).