N-[(1R)-1-(4-chlorophenyl)ethyl]-N-iodo-3-pyridin-4-yl-1H-indazole-7-carboxamide

C21H16ClIN4O — CID 170204208

IUPACN-[(1R)-1-(4-chlorophenyl)ethyl]-N-iodo-3-pyridin-4-yl-1H-indazole-7-carboxamide
SMILESC[C@H](c1ccc(Cl)cc1)N(I)C(=O)c1cccc2c(-c3ccncc3)n[nH]c12
InChIInChI=1S/C21H16ClIN4O/c1-13(14-5-7-16(22)8-6-14)27(23)21(28)18-4-2-3-17-19(25-26-20(17)18)15-9-11-24-12-10-15/h2-13H,1H3,(H,25,26)/t13-/m1/s1
InChIKeyRTUCIMJEWIDVBF-CYBMUJFWSA-N
MW502.74 g/mol
LogP5.83
Rot. Bonds4

About N-[(1R)-1-(4-chlorophenyl)ethyl]-N-iodo-3-pyridin-4-yl-1H-indazole-7-carboxamide

N-[(1R)-1-(4-chlorophenyl)ethyl]-N-iodo-3-pyridin-4-yl-1H-indazole-7-carboxamide (PubChem CID 170204208) has the molecular formula C21H16ClIN4O and a molecular weight of 502.74 g/mol. Its IUPAC name is N-[(1R)-1-(4-chlorophenyl)ethyl]-N-iodo-3-pyridin-4-yl-1H-indazole-7-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-(4-chlorophenyl)ethyl]-N-iodo-3-pyridin-4-yl-1H-indazole-7-carboxamide
PubChem CID170204208
Molecular FormulaC21H16ClIN4O
Molecular Weight502.74 g/mol
Exact Mass502.01
IUPAC NameN-[(1R)-1-(4-chlorophenyl)ethyl]-N-iodo-3-pyridin-4-yl-1H-indazole-7-carboxamide
SMILESC[C@H](c1ccc(Cl)cc1)N(I)C(=O)c1cccc2c(-c3ccncc3)n[nH]c12
InChIInChI=1S/C21H16ClIN4O/c1-13(14-5-7-16(22)8-6-14)27(23)21(28)18-4-2-3-17-19(25-26-20(17)18)15-9-11-24-12-10-15/h2-13H,1H3,(H,25,26)/t13-/m1/s1
InChIKeyRTUCIMJEWIDVBF-CYBMUJFWSA-N
XLogP5.83
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.74
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(3-chlorophenyl)ethyl]-3-pyridin-4-yl-1H-indazole-5-carboxamide
CID 127045929
2-chloro-N-methyl-N-(1-pyridin-4-ylethyl)pyridine-3-carboxamide
CID 61053761
3-chloro-N-[1-(4-chlorophenyl)ethyl]-N-methylpyridine-4-carboxamide
CID 66483342
2-chloro-N-[(1R)-1-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]pyridine-3-carboxamide
CID 7451552
N-[(1S)-1-(4-chlorophenyl)ethyl]-2-methoxy-4-pyridin-4-ylbenzamide
CID 68513343
2-amino-N-[1-(4-chlorophenyl)ethyl]-3-fluoro-N-methylbenzamide
CID 62979803
N-[(S)-(4-chlorophenyl)-pyridin-4-ylmethyl]-N,5-dimethyl-1H-pyrazole-3-carboxamide
CID 96527928
N-[1-(2-chlorophenyl)ethyl]-3-pyridin-4-yl-1H-indazole-5-carboxamide
CID 127047015
N-(1-hydroxy-4-methylpentan-3-yl)-2-pyridin-4-ylbenzamide
CID 126834520
N-[1-(4-chlorophenyl)ethyl]-N-methylpropan-2-amine
CID 101225058
2-(4-chlorophenyl)-N-methyl-N-[1-(4-sulfamoylphenyl)ethyl]quinoline-4-carboxamide
CID 55369602
N-[1-(3,5-dimethylphenyl)ethyl]-2-pyridin-4-ylbenzamide
CID 154851586

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(4-chlorophenyl)ethyl]-N-iodo-3-pyridin-4-yl-1H-indazole-7-carboxamide?
The IUPAC name of N-[(1R)-1-(4-chlorophenyl)ethyl]-N-iodo-3-pyridin-4-yl-1H-indazole-7-carboxamide (CID 170204208) is N-[(1R)-1-(4-chlorophenyl)ethyl]-N-iodo-3-pyridin-4-yl-1H-indazole-7-carboxamide.
What is the SMILES notation for N-[(1R)-1-(4-chlorophenyl)ethyl]-N-iodo-3-pyridin-4-yl-1H-indazole-7-carboxamide?
The canonical SMILES for N-[(1R)-1-(4-chlorophenyl)ethyl]-N-iodo-3-pyridin-4-yl-1H-indazole-7-carboxamide is C[C@H](c1ccc(Cl)cc1)N(I)C(=O)c1cccc2c(-c3ccncc3)n[nH]c12.
What is the InChIKey of N-[(1R)-1-(4-chlorophenyl)ethyl]-N-iodo-3-pyridin-4-yl-1H-indazole-7-carboxamide?
The InChIKey is RTUCIMJEWIDVBF-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H16ClIN4O/c1-13(14-5-7-16(22)8-6-14)27(23)21(28)18-4-2-3-17-19(25-26-20(17)18)15-9-11-24-12-10-15/h2-13H,1H3,(H,25,26)/t13-/m1/s1.
What are the key properties of N-[(1R)-1-(4-chlorophenyl)ethyl]-N-iodo-3-pyridin-4-yl-1H-indazole-7-carboxamide?
N-[(1R)-1-(4-chlorophenyl)ethyl]-N-iodo-3-pyridin-4-yl-1H-indazole-7-carboxamide has a molecular weight of 502.74 g/mol, XLogP of 5.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(4-chlorophenyl)ethyl]-N-iodo-3-pyridin-4-yl-1H-indazole-7-carboxamide is sourced from PubChem (CID 170204208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).