3-amino-N-[6-(4-ethyl-1,2,4-triazol-3-yl)-2-pyridinyl]-4,4-difluoro-2-(2-methoxyethyliminomethyl)but-2-enamide

C17H21F2N7O2 — CID 174072575

IUPAC3-amino-N-[6-(4-ethyl-1,2,4-triazol-3-yl)-2-pyridinyl]-4,4-difluoro-2-(2-methoxyethyliminomethyl)but-2-enamide
SMILESCCn1cnnc1-c1cccc(NC(=O)C(/C=N/CCOC)=C(N)C(F)F)n1
InChIInChI=1S/C17H21F2N7O2/c1-3-26-10-22-25-16(26)12-5-4-6-13(23-12)24-17(27)11(14(20)15(18)19)9-21-7-8-28-2/h4-6,9-10,15H,3,7-8,20H2,1-2H3,(H,23,24,27)/b14-11?,21-9+
InChIKeyJHKYQJWODFHLJC-GEKXLBQWSA-N
MW393.40 g/mol
LogP1.49
Rot. Bonds9

About 3-amino-N-[6-(4-ethyl-1,2,4-triazol-3-yl)-2-pyridinyl]-4,4-difluoro-2-(2-methoxyethyliminomethyl)but-2-enamide

3-amino-N-[6-(4-ethyl-1,2,4-triazol-3-yl)-2-pyridinyl]-4,4-difluoro-2-(2-methoxyethyliminomethyl)but-2-enamide (PubChem CID 174072575) has the molecular formula C17H21F2N7O2 and a molecular weight of 393.40 g/mol. Its IUPAC name is 3-amino-N-[6-(4-ethyl-1,2,4-triazol-3-yl)-2-pyridinyl]-4,4-difluoro-2-(2-methoxyethyliminomethyl)but-2-enamide.

Molecular Properties

Compound Name3-amino-N-[6-(4-ethyl-1,2,4-triazol-3-yl)-2-pyridinyl]-4,4-difluoro-2-(2-methoxyethyliminomethyl)but-2-enamide
PubChem CID174072575
Molecular FormulaC17H21F2N7O2
Molecular Weight393.40 g/mol
Exact Mass393.17
IUPAC Name3-amino-N-[6-(4-ethyl-1,2,4-triazol-3-yl)-2-pyridinyl]-4,4-difluoro-2-(2-methoxyethyliminomethyl)but-2-enamide
SMILESCCn1cnnc1-c1cccc(NC(=O)C(/C=N/CCOC)=C(N)C(F)F)n1
InChIInChI=1S/C17H21F2N7O2/c1-3-26-10-22-25-16(26)12-5-4-6-13(23-12)24-17(27)11(14(20)15(18)19)9-21-7-8-28-2/h4-6,9-10,15H,3,7-8,20H2,1-2H3,(H,23,24,27)/b14-11?,21-9+
InChIKeyJHKYQJWODFHLJC-GEKXLBQWSA-N
XLogP1.49
TPSA120.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-amino-N-[6-(4-ethyl-1,2,4-triazol-3-yl)-2-pyridinyl]-4,4-difluoro-2-(2-methoxyethyliminomethyl)but-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[6-(4-ethyl-1,2,4-triazol-3-yl)-2-pyridinyl]-4,4-difluoro-2-(2-methoxyethyliminomethyl)but-2-enamide?
The IUPAC name of 3-amino-N-[6-(4-ethyl-1,2,4-triazol-3-yl)-2-pyridinyl]-4,4-difluoro-2-(2-methoxyethyliminomethyl)but-2-enamide (CID 174072575) is 3-amino-N-[6-(4-ethyl-1,2,4-triazol-3-yl)-2-pyridinyl]-4,4-difluoro-2-(2-methoxyethyliminomethyl)but-2-enamide.
What is the SMILES notation for 3-amino-N-[6-(4-ethyl-1,2,4-triazol-3-yl)-2-pyridinyl]-4,4-difluoro-2-(2-methoxyethyliminomethyl)but-2-enamide?
The canonical SMILES for 3-amino-N-[6-(4-ethyl-1,2,4-triazol-3-yl)-2-pyridinyl]-4,4-difluoro-2-(2-methoxyethyliminomethyl)but-2-enamide is CCn1cnnc1-c1cccc(NC(=O)C(/C=N/CCOC)=C(N)C(F)F)n1.
What is the InChIKey of 3-amino-N-[6-(4-ethyl-1,2,4-triazol-3-yl)-2-pyridinyl]-4,4-difluoro-2-(2-methoxyethyliminomethyl)but-2-enamide?
The InChIKey is JHKYQJWODFHLJC-GEKXLBQWSA-N. The full InChI is InChI=1S/C17H21F2N7O2/c1-3-26-10-22-25-16(26)12-5-4-6-13(23-12)24-17(27)11(14(20)15(18)19)9-21-7-8-28-2/h4-6,9-10,15H,3,7-8,20H2,1-2H3,(H,23,24,27)/b14-11?,21-9+.
What are the key properties of 3-amino-N-[6-(4-ethyl-1,2,4-triazol-3-yl)-2-pyridinyl]-4,4-difluoro-2-(2-methoxyethyliminomethyl)but-2-enamide?
3-amino-N-[6-(4-ethyl-1,2,4-triazol-3-yl)-2-pyridinyl]-4,4-difluoro-2-(2-methoxyethyliminomethyl)but-2-enamide has a molecular weight of 393.40 g/mol, XLogP of 1.49, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[6-(4-ethyl-1,2,4-triazol-3-yl)-2-pyridinyl]-4,4-difluoro-2-(2-methoxyethyliminomethyl)but-2-enamide is sourced from PubChem (CID 174072575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).