(E)-3-[1-(5-chloro-1-iodophosphanyl-6-oxopyridazin-4-yl)-5-(dimethylamino)-3,6-dihydro-2H-pyridin-4-yl]-3-[4-fluoro-2-(trifluoromethyl)anilino]prop-2-enal

C21H20ClF4IN5O2P — CID 155698020

IUPAC(E)-3-[1-(5-chloro-1-iodophosphanyl-6-oxopyridazin-4-yl)-5-(dimethylamino)-3,6-dihydro-2H-pyridin-4-yl]-3-[4-fluoro-2-(trifluoromethyl)anilino]prop-2-enal
SMILESCN(C)C1=C(/C(=C\C=O)Nc2ccc(F)cc2C(F)(F)F)CCN(c2cnn(PI)c(=O)c2Cl)C1
InChIInChI=1S/C21H20ClF4IN5O2P/c1-30(2)18-11-31(17-10-28-32(35-27)20(34)19(17)22)7-5-13(18)15(6-8-33)29-16-4-3-12(23)9-14(16)21(24,25)26/h3-4,6,8-10,29,35H,5,7,11H2,1-2H3/b15-6+
InChIKeyDIBCNSRRPGMGNZ-GIDUJCDVSA-N
MW643.75 g/mol
LogP5.07
Rot. Bonds7

About (E)-3-[1-(5-chloro-1-iodophosphanyl-6-oxopyridazin-4-yl)-5-(dimethylamino)-3,6-dihydro-2H-pyridin-4-yl]-3-[4-fluoro-2-(trifluoromethyl)anilino]prop-2-enal

(E)-3-[1-(5-chloro-1-iodophosphanyl-6-oxopyridazin-4-yl)-5-(dimethylamino)-3,6-dihydro-2H-pyridin-4-yl]-3-[4-fluoro-2-(trifluoromethyl)anilino]prop-2-enal (PubChem CID 155698020) has the molecular formula C21H20ClF4IN5O2P and a molecular weight of 643.75 g/mol. Its IUPAC name is (E)-3-[1-(5-chloro-1-iodophosphanyl-6-oxopyridazin-4-yl)-5-(dimethylamino)-3,6-dihydro-2H-pyridin-4-yl]-3-[4-fluoro-2-(trifluoromethyl)anilino]prop-2-enal.

Molecular Properties

Compound Name(E)-3-[1-(5-chloro-1-iodophosphanyl-6-oxopyridazin-4-yl)-5-(dimethylamino)-3,6-dihydro-2H-pyridin-4-yl]-3-[4-fluoro-2-(trifluoromethyl)anilino]prop-2-enal
PubChem CID155698020
Molecular FormulaC21H20ClF4IN5O2P
Molecular Weight643.75 g/mol
Exact Mass643.00
IUPAC Name(E)-3-[1-(5-chloro-1-iodophosphanyl-6-oxopyridazin-4-yl)-5-(dimethylamino)-3,6-dihydro-2H-pyridin-4-yl]-3-[4-fluoro-2-(trifluoromethyl)anilino]prop-2-enal
SMILESCN(C)C1=C(/C(=C\C=O)Nc2ccc(F)cc2C(F)(F)F)CCN(c2cnn(PI)c(=O)c2Cl)C1
InChIInChI=1S/C21H20ClF4IN5O2P/c1-30(2)18-11-31(17-10-28-32(35-27)20(34)19(17)22)7-5-13(18)15(6-8-33)29-16-4-3-12(23)9-14(16)21(24,25)26/h3-4,6,8-10,29,35H,5,7,11H2,1-2H3/b15-6+
InChIKeyDIBCNSRRPGMGNZ-GIDUJCDVSA-N
XLogP5.07
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.75
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-3-[1-(5-chloro-1-iodophosphanyl-6-oxopyridazin-4-yl)-5-(dimethylamino)-3,6-dihydro-2H-pyridin-4-yl]-3-[4-fluoro-2-(trifluoromethyl)anilino]prop-2-enal 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 (E)-3-[1-(5-chloro-1-iodophosphanyl-6-oxopyridazin-4-yl)-5-(dimethylamino)-3,6-dihydro-2H-pyridin-4-yl]-3-[4-fluoro-2-(trifluoromethyl)anilino]prop-2-enal?
The IUPAC name of (E)-3-[1-(5-chloro-1-iodophosphanyl-6-oxopyridazin-4-yl)-5-(dimethylamino)-3,6-dihydro-2H-pyridin-4-yl]-3-[4-fluoro-2-(trifluoromethyl)anilino]prop-2-enal (CID 155698020) is (E)-3-[1-(5-chloro-1-iodophosphanyl-6-oxopyridazin-4-yl)-5-(dimethylamino)-3,6-dihydro-2H-pyridin-4-yl]-3-[4-fluoro-2-(trifluoromethyl)anilino]prop-2-enal.
What is the SMILES notation for (E)-3-[1-(5-chloro-1-iodophosphanyl-6-oxopyridazin-4-yl)-5-(dimethylamino)-3,6-dihydro-2H-pyridin-4-yl]-3-[4-fluoro-2-(trifluoromethyl)anilino]prop-2-enal?
The canonical SMILES for (E)-3-[1-(5-chloro-1-iodophosphanyl-6-oxopyridazin-4-yl)-5-(dimethylamino)-3,6-dihydro-2H-pyridin-4-yl]-3-[4-fluoro-2-(trifluoromethyl)anilino]prop-2-enal is CN(C)C1=C(/C(=C\C=O)Nc2ccc(F)cc2C(F)(F)F)CCN(c2cnn(PI)c(=O)c2Cl)C1.
What is the InChIKey of (E)-3-[1-(5-chloro-1-iodophosphanyl-6-oxopyridazin-4-yl)-5-(dimethylamino)-3,6-dihydro-2H-pyridin-4-yl]-3-[4-fluoro-2-(trifluoromethyl)anilino]prop-2-enal?
The InChIKey is DIBCNSRRPGMGNZ-GIDUJCDVSA-N. The full InChI is InChI=1S/C21H20ClF4IN5O2P/c1-30(2)18-11-31(17-10-28-32(35-27)20(34)19(17)22)7-5-13(18)15(6-8-33)29-16-4-3-12(23)9-14(16)21(24,25)26/h3-4,6,8-10,29,35H,5,7,11H2,1-2H3/b15-6+.
What are the key properties of (E)-3-[1-(5-chloro-1-iodophosphanyl-6-oxopyridazin-4-yl)-5-(dimethylamino)-3,6-dihydro-2H-pyridin-4-yl]-3-[4-fluoro-2-(trifluoromethyl)anilino]prop-2-enal?
(E)-3-[1-(5-chloro-1-iodophosphanyl-6-oxopyridazin-4-yl)-5-(dimethylamino)-3,6-dihydro-2H-pyridin-4-yl]-3-[4-fluoro-2-(trifluoromethyl)anilino]prop-2-enal has a molecular weight of 643.75 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-(5-chloro-1-iodophosphanyl-6-oxopyridazin-4-yl)-5-(dimethylamino)-3,6-dihydro-2H-pyridin-4-yl]-3-[4-fluoro-2-(trifluoromethyl)anilino]prop-2-enal is sourced from PubChem (CID 155698020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).