(E)-4-(dimethylamino)-N-[2-(6-fluoro-1H-indazol-3-yl)phenyl]but-2-enamide

C19H19FN4O — CID 164624771

IUPAC(E)-4-(dimethylamino)-N-[2-(6-fluoro-1H-indazol-3-yl)phenyl]but-2-enamide
SMILESCN(C)C/C=C/C(=O)Nc1ccccc1-c1n[nH]c2cc(F)ccc12
InChIInChI=1S/C19H19FN4O/c1-24(2)11-5-8-18(25)21-16-7-4-3-6-14(16)19-15-10-9-13(20)12-17(15)22-23-19/h3-10,12H,11H2,1-2H3,(H,21,25)(H,22,23)/b8-5+
InChIKeyYLHYIMDQYWSMSV-VMPITWQZSA-N
MW338.39 g/mol
LogP3.43
Rot. Bonds5

About (E)-4-(dimethylamino)-N-[2-(6-fluoro-1H-indazol-3-yl)phenyl]but-2-enamide

(E)-4-(dimethylamino)-N-[2-(6-fluoro-1H-indazol-3-yl)phenyl]but-2-enamide (PubChem CID 164624771) has the molecular formula C19H19FN4O and a molecular weight of 338.39 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-N-[2-(6-fluoro-1H-indazol-3-yl)phenyl]but-2-enamide.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-N-[2-(6-fluoro-1H-indazol-3-yl)phenyl]but-2-enamide
PubChem CID164624771
Molecular FormulaC19H19FN4O
Molecular Weight338.39 g/mol
Exact Mass338.15
IUPAC Name(E)-4-(dimethylamino)-N-[2-(6-fluoro-1H-indazol-3-yl)phenyl]but-2-enamide
SMILESCN(C)C/C=C/C(=O)Nc1ccccc1-c1n[nH]c2cc(F)ccc12
InChIInChI=1S/C19H19FN4O/c1-24(2)11-5-8-18(25)21-16-7-4-3-6-14(16)19-15-10-9-13(20)12-17(15)22-23-19/h3-10,12H,11H2,1-2H3,(H,21,25)(H,22,23)/b8-5+
InChIKeyYLHYIMDQYWSMSV-VMPITWQZSA-N
XLogP3.43
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-N-[2-(6-fluoro-1H-indazol-3-yl)phenyl]but-2-enamide?
The IUPAC name of (E)-4-(dimethylamino)-N-[2-(6-fluoro-1H-indazol-3-yl)phenyl]but-2-enamide (CID 164624771) is (E)-4-(dimethylamino)-N-[2-(6-fluoro-1H-indazol-3-yl)phenyl]but-2-enamide.
What is the SMILES notation for (E)-4-(dimethylamino)-N-[2-(6-fluoro-1H-indazol-3-yl)phenyl]but-2-enamide?
The canonical SMILES for (E)-4-(dimethylamino)-N-[2-(6-fluoro-1H-indazol-3-yl)phenyl]but-2-enamide is CN(C)C/C=C/C(=O)Nc1ccccc1-c1n[nH]c2cc(F)ccc12.
What is the InChIKey of (E)-4-(dimethylamino)-N-[2-(6-fluoro-1H-indazol-3-yl)phenyl]but-2-enamide?
The InChIKey is YLHYIMDQYWSMSV-VMPITWQZSA-N. The full InChI is InChI=1S/C19H19FN4O/c1-24(2)11-5-8-18(25)21-16-7-4-3-6-14(16)19-15-10-9-13(20)12-17(15)22-23-19/h3-10,12H,11H2,1-2H3,(H,21,25)(H,22,23)/b8-5+.
What are the key properties of (E)-4-(dimethylamino)-N-[2-(6-fluoro-1H-indazol-3-yl)phenyl]but-2-enamide?
(E)-4-(dimethylamino)-N-[2-(6-fluoro-1H-indazol-3-yl)phenyl]but-2-enamide has a molecular weight of 338.39 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-N-[2-(6-fluoro-1H-indazol-3-yl)phenyl]but-2-enamide is sourced from PubChem (CID 164624771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).