6-[4-[[(3R)-1-benzylpyrrolidin-3-yl]iodanuidylmethyl]phenoxy]pyridine-3-carboxamide

C24H25IN3O2- — CID 147824690

IUPAC6-[4-[[(3R)-1-benzylpyrrolidin-3-yl]iodanuidylmethyl]phenoxy]pyridine-3-carboxamide
SMILESNC(=O)c1ccc(Oc2ccc(C[I-][C@@H]3CCN(Cc4ccccc4)C3)cc2)nc1
InChIInChI=1S/C24H25IN3O2/c26-24(29)20-8-11-23(27-15-20)30-22-9-6-18(7-10-22)14-25-21-12-13-28(17-21)16-19-4-2-1-3-5-19/h1-11,15,21H,12-14,16-17H2,(H2,26,29)/q-1/t21-/m1/s1
InChIKeyIKCTXQXHFQZCDI-OAQYLSRUSA-N
MW514.39 g/mol
LogP0.84
Rot. Bonds8

About 6-[4-[[(3R)-1-benzylpyrrolidin-3-yl]iodanuidylmethyl]phenoxy]pyridine-3-carboxamide

6-[4-[[(3R)-1-benzylpyrrolidin-3-yl]iodanuidylmethyl]phenoxy]pyridine-3-carboxamide (PubChem CID 147824690) has the molecular formula C24H25IN3O2- and a molecular weight of 514.39 g/mol. Its IUPAC name is 6-[4-[[(3R)-1-benzylpyrrolidin-3-yl]iodanuidylmethyl]phenoxy]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[4-[[(3R)-1-benzylpyrrolidin-3-yl]iodanuidylmethyl]phenoxy]pyridine-3-carboxamide
PubChem CID147824690
Molecular FormulaC24H25IN3O2-
Molecular Weight514.39 g/mol
Exact Mass514.10
IUPAC Name6-[4-[[(3R)-1-benzylpyrrolidin-3-yl]iodanuidylmethyl]phenoxy]pyridine-3-carboxamide
SMILESNC(=O)c1ccc(Oc2ccc(C[I-][C@@H]3CCN(Cc4ccccc4)C3)cc2)nc1
InChIInChI=1S/C24H25IN3O2/c26-24(29)20-8-11-23(27-15-20)30-22-9-6-18(7-10-22)14-25-21-12-13-28(17-21)16-19-4-2-1-3-5-19/h1-11,15,21H,12-14,16-17H2,(H2,26,29)/q-1/t21-/m1/s1
InChIKeyIKCTXQXHFQZCDI-OAQYLSRUSA-N
XLogP0.84
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.39
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-[4-[[[(3R)-1-benzylpyrrolidin-3-yl]amino]methyl]phenoxy]pyridine-3-carboxamide
CID 59730242
6-[4-[(3-phenylazepan-1-yl)methyl]phenoxy]pyridine-3-carboxamide
CID 59730169
6-[4-[[3-(2-fluorophenyl)piperidin-1-yl]methyl]phenoxy]pyridine-3-carboxamide;hydrochloride
CID 68745791
6-[4-[2-(4-benzhydrylpiperidin-1-yl)ethyl]phenoxy]pyridine-3-carboxamide
CID 59729978
6-[4-[[(2S)-3,3-dimethyl-2-phenylazetidin-1-yl]methyl]phenoxy]pyridine-3-carboxamide
CID 56849551
6-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenoxy]pyridine-3-carboxamide
CID 71560809
6-[4-(spiro[2,3-dihydro-1H-naphthalene-4,3'-piperidine]-1'-ylmethyl)phenoxy]pyridine-3-carboxamide
CID 59730327
6-(4-ethylphenoxy)pyridine-3-carboxamide
CID 91553748
6-[4-[3-(2-phenylethylamino)propyl]phenoxy]pyridine-3-carboxamide
CID 68748065
4-[[5-[[4-[3-(oxan-4-yl)-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzamide
CID 69493109
4-[4-[(1-benzylpiperidin-3-yl)carbamoyl]phenoxy]benzamide
CID 56545592
6-[4-(2-oxopropyl)phenoxy]pyridine-3-carboxamide
CID 22087205

Frequently Asked Questions

What is the IUPAC name of 6-[4-[[(3R)-1-benzylpyrrolidin-3-yl]iodanuidylmethyl]phenoxy]pyridine-3-carboxamide?
The IUPAC name of 6-[4-[[(3R)-1-benzylpyrrolidin-3-yl]iodanuidylmethyl]phenoxy]pyridine-3-carboxamide (CID 147824690) is 6-[4-[[(3R)-1-benzylpyrrolidin-3-yl]iodanuidylmethyl]phenoxy]pyridine-3-carboxamide.
What is the SMILES notation for 6-[4-[[(3R)-1-benzylpyrrolidin-3-yl]iodanuidylmethyl]phenoxy]pyridine-3-carboxamide?
The canonical SMILES for 6-[4-[[(3R)-1-benzylpyrrolidin-3-yl]iodanuidylmethyl]phenoxy]pyridine-3-carboxamide is NC(=O)c1ccc(Oc2ccc(C[I-][C@@H]3CCN(Cc4ccccc4)C3)cc2)nc1.
What is the InChIKey of 6-[4-[[(3R)-1-benzylpyrrolidin-3-yl]iodanuidylmethyl]phenoxy]pyridine-3-carboxamide?
The InChIKey is IKCTXQXHFQZCDI-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H25IN3O2/c26-24(29)20-8-11-23(27-15-20)30-22-9-6-18(7-10-22)14-25-21-12-13-28(17-21)16-19-4-2-1-3-5-19/h1-11,15,21H,12-14,16-17H2,(H2,26,29)/q-1/t21-/m1/s1.
What are the key properties of 6-[4-[[(3R)-1-benzylpyrrolidin-3-yl]iodanuidylmethyl]phenoxy]pyridine-3-carboxamide?
6-[4-[[(3R)-1-benzylpyrrolidin-3-yl]iodanuidylmethyl]phenoxy]pyridine-3-carboxamide has a molecular weight of 514.39 g/mol, XLogP of 0.84, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[(3R)-1-benzylpyrrolidin-3-yl]iodanuidylmethyl]phenoxy]pyridine-3-carboxamide is sourced from PubChem (CID 147824690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).