N-[2-[ethyl-[2-[(2-fluoro-3-pyridinyl)oxy]ethyl]amino]ethyl]-6-(125I)iodonaphthalene-2-carboxamide;hydrochloride

C22H24ClFIN3O2 — CID 52951110

IUPACN-[2-[ethyl-[2-[(2-fluoro-3-pyridinyl)oxy]ethyl]amino]ethyl]-6-(125I)iodonaphthalene-2-carboxamide;hydrochloride
SMILESCCN(CCNC(=O)c1ccc2cc([125I])ccc2c1)CCOc1cccnc1F.Cl
InChIInChI=1S/C22H23FIN3O2.ClH/c1-2-27(12-13-29-20-4-3-9-25-21(20)23)11-10-26-22(28)18-6-5-17-15-19(24)8-7-16(17)14-18;/h3-9,14-15H,2,10-13H2,1H3,(H,26,28);1H/i24-2;
InChIKeyLPJIIPINPYKAFU-NLQBBBCWSA-N
MW541.81 g/mol
LogP4.53
Rot. Bonds9

About N-[2-[ethyl-[2-[(2-fluoro-3-pyridinyl)oxy]ethyl]amino]ethyl]-6-(125I)iodonaphthalene-2-carboxamide;hydrochloride

N-[2-[ethyl-[2-[(2-fluoro-3-pyridinyl)oxy]ethyl]amino]ethyl]-6-(125I)iodonaphthalene-2-carboxamide;hydrochloride (PubChem CID 52951110) has the molecular formula C22H24ClFIN3O2 and a molecular weight of 541.81 g/mol. Its IUPAC name is N-[2-[ethyl-[2-[(2-fluoro-3-pyridinyl)oxy]ethyl]amino]ethyl]-6-(125I)iodonaphthalene-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[2-[ethyl-[2-[(2-fluoro-3-pyridinyl)oxy]ethyl]amino]ethyl]-6-(125I)iodonaphthalene-2-carboxamide;hydrochloride
PubChem CID52951110
Molecular FormulaC22H24ClFIN3O2
Molecular Weight541.81 g/mol
Exact Mass541.06
IUPAC NameN-[2-[ethyl-[2-[(2-fluoro-3-pyridinyl)oxy]ethyl]amino]ethyl]-6-(125I)iodonaphthalene-2-carboxamide;hydrochloride
SMILESCCN(CCNC(=O)c1ccc2cc([125I])ccc2c1)CCOc1cccnc1F.Cl
InChIInChI=1S/C22H23FIN3O2.ClH/c1-2-27(12-13-29-20-4-3-9-25-21(20)23)11-10-26-22(28)18-6-5-17-15-19(24)8-7-16(17)14-18;/h3-9,14-15H,2,10-13H2,1H3,(H,26,28);1H/i24-2;
InChIKeyLPJIIPINPYKAFU-NLQBBBCWSA-N
XLogP4.53
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.81
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[ethyl-[2-[(2-fluoro-3-pyridinyl)oxy]ethyl]amino]ethyl]-6-(125I)iodonaphthalene-2-carboxamide;hydrochloride?
The IUPAC name of N-[2-[ethyl-[2-[(2-fluoro-3-pyridinyl)oxy]ethyl]amino]ethyl]-6-(125I)iodonaphthalene-2-carboxamide;hydrochloride (CID 52951110) is N-[2-[ethyl-[2-[(2-fluoro-3-pyridinyl)oxy]ethyl]amino]ethyl]-6-(125I)iodonaphthalene-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[2-[ethyl-[2-[(2-fluoro-3-pyridinyl)oxy]ethyl]amino]ethyl]-6-(125I)iodonaphthalene-2-carboxamide;hydrochloride?
The canonical SMILES for N-[2-[ethyl-[2-[(2-fluoro-3-pyridinyl)oxy]ethyl]amino]ethyl]-6-(125I)iodonaphthalene-2-carboxamide;hydrochloride is CCN(CCNC(=O)c1ccc2cc([125I])ccc2c1)CCOc1cccnc1F.Cl.
What is the InChIKey of N-[2-[ethyl-[2-[(2-fluoro-3-pyridinyl)oxy]ethyl]amino]ethyl]-6-(125I)iodonaphthalene-2-carboxamide;hydrochloride?
The InChIKey is LPJIIPINPYKAFU-NLQBBBCWSA-N. The full InChI is InChI=1S/C22H23FIN3O2.ClH/c1-2-27(12-13-29-20-4-3-9-25-21(20)23)11-10-26-22(28)18-6-5-17-15-19(24)8-7-16(17)14-18;/h3-9,14-15H,2,10-13H2,1H3,(H,26,28);1H/i24-2;.
What are the key properties of N-[2-[ethyl-[2-[(2-fluoro-3-pyridinyl)oxy]ethyl]amino]ethyl]-6-(125I)iodonaphthalene-2-carboxamide;hydrochloride?
N-[2-[ethyl-[2-[(2-fluoro-3-pyridinyl)oxy]ethyl]amino]ethyl]-6-(125I)iodonaphthalene-2-carboxamide;hydrochloride has a molecular weight of 541.81 g/mol, XLogP of 4.53, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[ethyl-[2-[(2-fluoro-3-pyridinyl)oxy]ethyl]amino]ethyl]-6-(125I)iodonaphthalene-2-carboxamide;hydrochloride is sourced from PubChem (CID 52951110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).