(Z)-3-[4-ethanimidoyl-3-(iodophosphanylamino)phenyl]-2-fluoro-N-(6-methoxy-2,4-dimethyl-3-pyridinyl)prop-2-enamide

C19H21FIN4O2P — CID 176936857

IUPAC(Z)-3-[4-ethanimidoyl-3-(iodophosphanylamino)phenyl]-2-fluoro-N-(6-methoxy-2,4-dimethyl-3-pyridinyl)prop-2-enamide
SMILES[H]/N=C(\C)c1ccc(/C=C(\F)C(=O)Nc2c(C)cc(OC)nc2C)cc1NPI
InChIInChI=1S/C19H21FIN4O2P/c1-10-7-17(27-4)23-12(3)18(10)24-19(26)15(20)8-13-5-6-14(11(2)22)16(9-13)25-28-21/h5-9,22,25,28H,1-4H3,(H,24,26)/b15-8-,22-11+
InChIKeyXWJQMLILALYEAU-PHLSWXHHSA-N
MW514.28 g/mol
LogP5.40
Rot. Bonds7

About (Z)-3-[4-ethanimidoyl-3-(iodophosphanylamino)phenyl]-2-fluoro-N-(6-methoxy-2,4-dimethyl-3-pyridinyl)prop-2-enamide

(Z)-3-[4-ethanimidoyl-3-(iodophosphanylamino)phenyl]-2-fluoro-N-(6-methoxy-2,4-dimethyl-3-pyridinyl)prop-2-enamide (PubChem CID 176936857) has the molecular formula C19H21FIN4O2P and a molecular weight of 514.28 g/mol. Its IUPAC name is (Z)-3-[4-ethanimidoyl-3-(iodophosphanylamino)phenyl]-2-fluoro-N-(6-methoxy-2,4-dimethyl-3-pyridinyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[4-ethanimidoyl-3-(iodophosphanylamino)phenyl]-2-fluoro-N-(6-methoxy-2,4-dimethyl-3-pyridinyl)prop-2-enamide
PubChem CID176936857
Molecular FormulaC19H21FIN4O2P
Molecular Weight514.28 g/mol
Exact Mass514.04
IUPAC Name(Z)-3-[4-ethanimidoyl-3-(iodophosphanylamino)phenyl]-2-fluoro-N-(6-methoxy-2,4-dimethyl-3-pyridinyl)prop-2-enamide
SMILES[H]/N=C(\C)c1ccc(/C=C(\F)C(=O)Nc2c(C)cc(OC)nc2C)cc1NPI
InChIInChI=1S/C19H21FIN4O2P/c1-10-7-17(27-4)23-12(3)18(10)24-19(26)15(20)8-13-5-6-14(11(2)22)16(9-13)25-28-21/h5-9,22,25,28H,1-4H3,(H,24,26)/b15-8-,22-11+
InChIKeyXWJQMLILALYEAU-PHLSWXHHSA-N
XLogP5.40
TPSA87.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.28
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (Z)-3-[4-ethanimidoyl-3-(iodophosphanylamino)phenyl]-2-fluoro-N-(6-methoxy-2,4-dimethyl-3-pyridinyl)prop-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 (Z)-3-[4-ethanimidoyl-3-(iodophosphanylamino)phenyl]-2-fluoro-N-(6-methoxy-2,4-dimethyl-3-pyridinyl)prop-2-enamide?
The IUPAC name of (Z)-3-[4-ethanimidoyl-3-(iodophosphanylamino)phenyl]-2-fluoro-N-(6-methoxy-2,4-dimethyl-3-pyridinyl)prop-2-enamide (CID 176936857) is (Z)-3-[4-ethanimidoyl-3-(iodophosphanylamino)phenyl]-2-fluoro-N-(6-methoxy-2,4-dimethyl-3-pyridinyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-[4-ethanimidoyl-3-(iodophosphanylamino)phenyl]-2-fluoro-N-(6-methoxy-2,4-dimethyl-3-pyridinyl)prop-2-enamide?
The canonical SMILES for (Z)-3-[4-ethanimidoyl-3-(iodophosphanylamino)phenyl]-2-fluoro-N-(6-methoxy-2,4-dimethyl-3-pyridinyl)prop-2-enamide is [H]/N=C(\C)c1ccc(/C=C(\F)C(=O)Nc2c(C)cc(OC)nc2C)cc1NPI.
What is the InChIKey of (Z)-3-[4-ethanimidoyl-3-(iodophosphanylamino)phenyl]-2-fluoro-N-(6-methoxy-2,4-dimethyl-3-pyridinyl)prop-2-enamide?
The InChIKey is XWJQMLILALYEAU-PHLSWXHHSA-N. The full InChI is InChI=1S/C19H21FIN4O2P/c1-10-7-17(27-4)23-12(3)18(10)24-19(26)15(20)8-13-5-6-14(11(2)22)16(9-13)25-28-21/h5-9,22,25,28H,1-4H3,(H,24,26)/b15-8-,22-11+.
What are the key properties of (Z)-3-[4-ethanimidoyl-3-(iodophosphanylamino)phenyl]-2-fluoro-N-(6-methoxy-2,4-dimethyl-3-pyridinyl)prop-2-enamide?
(Z)-3-[4-ethanimidoyl-3-(iodophosphanylamino)phenyl]-2-fluoro-N-(6-methoxy-2,4-dimethyl-3-pyridinyl)prop-2-enamide has a molecular weight of 514.28 g/mol, XLogP of 5.40, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-ethanimidoyl-3-(iodophosphanylamino)phenyl]-2-fluoro-N-(6-methoxy-2,4-dimethyl-3-pyridinyl)prop-2-enamide is sourced from PubChem (CID 176936857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).