(E)-4-(4,5-dimethyl-1,2,4-triazol-3-yl)-3-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-2-methylidenebut-3-enamide

C17H19FIN5O3 — CID 89147864

IUPAC(E)-4-(4,5-dimethyl-1,2,4-triazol-3-yl)-3-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-2-methylidenebut-3-enamide
SMILESC=C(C(=O)NOCCO)/C(=C\c1nnc(C)n1C)Nc1ccc(I)cc1F
InChIInChI=1S/C17H19FIN5O3/c1-10(17(26)23-27-7-6-25)15(9-16-22-21-11(2)24(16)3)20-14-5-4-12(19)8-13(14)18/h4-5,8-9,20,25H,1,6-7H2,2-3H3,(H,23,26)/b15-9+
InChIKeyOQPZRJNTUTUIGO-OQLLNIDSSA-N
MW487.27 g/mol
LogP1.92
Rot. Bonds8

About (E)-4-(4,5-dimethyl-1,2,4-triazol-3-yl)-3-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-2-methylidenebut-3-enamide

(E)-4-(4,5-dimethyl-1,2,4-triazol-3-yl)-3-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-2-methylidenebut-3-enamide (PubChem CID 89147864) has the molecular formula C17H19FIN5O3 and a molecular weight of 487.27 g/mol. Its IUPAC name is (E)-4-(4,5-dimethyl-1,2,4-triazol-3-yl)-3-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-2-methylidenebut-3-enamide.

Molecular Properties

Compound Name(E)-4-(4,5-dimethyl-1,2,4-triazol-3-yl)-3-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-2-methylidenebut-3-enamide
PubChem CID89147864
Molecular FormulaC17H19FIN5O3
Molecular Weight487.27 g/mol
Exact Mass487.05
IUPAC Name(E)-4-(4,5-dimethyl-1,2,4-triazol-3-yl)-3-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-2-methylidenebut-3-enamide
SMILESC=C(C(=O)NOCCO)/C(=C\c1nnc(C)n1C)Nc1ccc(I)cc1F
InChIInChI=1S/C17H19FIN5O3/c1-10(17(26)23-27-7-6-25)15(9-16-22-21-11(2)24(16)3)20-14-5-4-12(19)8-13(14)18/h4-5,8-9,20,25H,1,6-7H2,2-3H3,(H,23,26)/b15-9+
InChIKeyOQPZRJNTUTUIGO-OQLLNIDSSA-N
XLogP1.92
TPSA101.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.27
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1,5-dimethyl-6-oxo-2,3-dihydropyridine-3-carboxamide
CID 154553691
5-acetyl-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1-methylpyrrole-3-carboxamide
CID 24784164
4-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1-methyl-6-oxopyridine-3-carboxamide
CID 11213014
4,5-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)benzamide
CID 10114957
4-fluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)benzamide
CID 10224849
7-cyano-3-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1-methylpyrrolo[3,2-c]pyridine-2-carboxamide
CID 88932158
4-fluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[(E)-[2-(methylamino)-2-oxoethoxy]iminomethyl]benzamide
CID 11444193
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-(prop-2-enoxymethyl)benzamide
CID 59348016
6-(2-fluoro-4-iodoanilino)-7-[(2-hydroxyethoxyamino)methoxymethyl]-2,5-dimethyl-[1,3]oxazolo[4,5-c]pyridin-4-one
CID 126592633
6-(2-fluoro-4-iodoanilino)-7-[hydroxy-(2-hydroxyethoxyamino)methyl]-5-methyl-[1,3]thiazolo[4,5-c]pyridin-4-one
CID 126592379
1-[4-(1-aminoethenyl)-5-(2-fluoro-4-iodoanilino)-1-methylpyrrol-2-yl]-2-hydroxyethanone
CID 89129472
N'-(2-fluoro-4-iodophenyl)-2-(2-hydroxyethoxy)-1,5-dimethyl-6-oxopyridine-3-carbohydrazide
CID 142791554

Frequently Asked Questions

What is the IUPAC name of (E)-4-(4,5-dimethyl-1,2,4-triazol-3-yl)-3-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-2-methylidenebut-3-enamide?
The IUPAC name of (E)-4-(4,5-dimethyl-1,2,4-triazol-3-yl)-3-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-2-methylidenebut-3-enamide (CID 89147864) is (E)-4-(4,5-dimethyl-1,2,4-triazol-3-yl)-3-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-2-methylidenebut-3-enamide.
What is the SMILES notation for (E)-4-(4,5-dimethyl-1,2,4-triazol-3-yl)-3-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-2-methylidenebut-3-enamide?
The canonical SMILES for (E)-4-(4,5-dimethyl-1,2,4-triazol-3-yl)-3-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-2-methylidenebut-3-enamide is C=C(C(=O)NOCCO)/C(=C\c1nnc(C)n1C)Nc1ccc(I)cc1F.
What is the InChIKey of (E)-4-(4,5-dimethyl-1,2,4-triazol-3-yl)-3-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-2-methylidenebut-3-enamide?
The InChIKey is OQPZRJNTUTUIGO-OQLLNIDSSA-N. The full InChI is InChI=1S/C17H19FIN5O3/c1-10(17(26)23-27-7-6-25)15(9-16-22-21-11(2)24(16)3)20-14-5-4-12(19)8-13(14)18/h4-5,8-9,20,25H,1,6-7H2,2-3H3,(H,23,26)/b15-9+.
What are the key properties of (E)-4-(4,5-dimethyl-1,2,4-triazol-3-yl)-3-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-2-methylidenebut-3-enamide?
(E)-4-(4,5-dimethyl-1,2,4-triazol-3-yl)-3-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-2-methylidenebut-3-enamide has a molecular weight of 487.27 g/mol, XLogP of 1.92, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4,5-dimethyl-1,2,4-triazol-3-yl)-3-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-2-methylidenebut-3-enamide is sourced from PubChem (CID 89147864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).