4-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1H-indazole-5-carboxamide

C16H14FIN4O3 — CID 44545708

IUPAC4-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1H-indazole-5-carboxamide
SMILESO=C(NOCCO)c1ccc2[nH]ncc2c1Nc1ccc(I)cc1F
InChIInChI=1S/C16H14FIN4O3/c17-12-7-9(18)1-3-14(12)20-15-10(16(24)22-25-6-5-23)2-4-13-11(15)8-19-21-13/h1-4,7-8,20,23H,5-6H2,(H,19,21)(H,22,24)
InChIKeyYMRXJLXWVAGVBT-UHFFFAOYSA-N
MW456.22 g/mol
LogP2.70
Rot. Bonds6

About 4-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1H-indazole-5-carboxamide

4-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1H-indazole-5-carboxamide (PubChem CID 44545708) has the molecular formula C16H14FIN4O3 and a molecular weight of 456.22 g/mol. Its IUPAC name is 4-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1H-indazole-5-carboxamide.

Molecular Properties

Compound Name4-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1H-indazole-5-carboxamide
PubChem CID44545708
Molecular FormulaC16H14FIN4O3
Molecular Weight456.22 g/mol
Exact Mass456.01
IUPAC Name4-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1H-indazole-5-carboxamide
SMILESO=C(NOCCO)c1ccc2[nH]ncc2c1Nc1ccc(I)cc1F
InChIInChI=1S/C16H14FIN4O3/c17-12-7-9(18)1-3-14(12)20-15-10(16(24)22-25-6-5-23)2-4-13-11(15)8-19-21-13/h1-4,7-8,20,23H,5-6H2,(H,19,21)(H,22,24)
InChIKeyYMRXJLXWVAGVBT-UHFFFAOYSA-N
XLogP2.70
TPSA99.27 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.22
LogP ≤ 52.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1H-indazole-5-carboxamide?
The IUPAC name of 4-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1H-indazole-5-carboxamide (CID 44545708) is 4-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1H-indazole-5-carboxamide.
What is the SMILES notation for 4-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1H-indazole-5-carboxamide?
The canonical SMILES for 4-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1H-indazole-5-carboxamide is O=C(NOCCO)c1ccc2[nH]ncc2c1Nc1ccc(I)cc1F.
What is the InChIKey of 4-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1H-indazole-5-carboxamide?
The InChIKey is YMRXJLXWVAGVBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FIN4O3/c17-12-7-9(18)1-3-14(12)20-15-10(16(24)22-25-6-5-23)2-4-13-11(15)8-19-21-13/h1-4,7-8,20,23H,5-6H2,(H,19,21)(H,22,24).
What are the key properties of 4-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1H-indazole-5-carboxamide?
4-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1H-indazole-5-carboxamide has a molecular weight of 456.22 g/mol, XLogP of 2.70, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1H-indazole-5-carboxamide is sourced from PubChem (CID 44545708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).