5-chloro-4-(2-fluoro-4-iodoanilino)-1-(iodomethyl)-6-oxopyridazine-3-carboxamide

C12H8ClFI2N4O2 — CID 67381015

IUPAC5-chloro-4-(2-fluoro-4-iodoanilino)-1-(iodomethyl)-6-oxopyridazine-3-carboxamide
SMILESNC(=O)c1nn(CI)c(=O)c(Cl)c1Nc1ccc(I)cc1F
InChIInChI=1S/C12H8ClFI2N4O2/c13-8-9(18-7-2-1-5(16)3-6(7)14)10(11(17)21)19-20(4-15)12(8)22/h1-3,18H,4H2,(H2,17,21)
InChIKeyQHTBLOGBVGSZBB-UHFFFAOYSA-N
MW548.48 g/mol
LogP2.88
Rot. Bonds4

About 5-chloro-4-(2-fluoro-4-iodoanilino)-1-(iodomethyl)-6-oxopyridazine-3-carboxamide

5-chloro-4-(2-fluoro-4-iodoanilino)-1-(iodomethyl)-6-oxopyridazine-3-carboxamide (PubChem CID 67381015) has the molecular formula C12H8ClFI2N4O2 and a molecular weight of 548.48 g/mol. Its IUPAC name is 5-chloro-4-(2-fluoro-4-iodoanilino)-1-(iodomethyl)-6-oxopyridazine-3-carboxamide.

Molecular Properties

Compound Name5-chloro-4-(2-fluoro-4-iodoanilino)-1-(iodomethyl)-6-oxopyridazine-3-carboxamide
PubChem CID67381015
Molecular FormulaC12H8ClFI2N4O2
Molecular Weight548.48 g/mol
Exact Mass547.84
IUPAC Name5-chloro-4-(2-fluoro-4-iodoanilino)-1-(iodomethyl)-6-oxopyridazine-3-carboxamide
SMILESNC(=O)c1nn(CI)c(=O)c(Cl)c1Nc1ccc(I)cc1F
InChIInChI=1S/C12H8ClFI2N4O2/c13-8-9(18-7-2-1-5(16)3-6(7)14)10(11(17)21)19-20(4-15)12(8)22/h1-3,18H,4H2,(H2,17,21)
InChIKeyQHTBLOGBVGSZBB-UHFFFAOYSA-N
XLogP2.88
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.48
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-chloro-4-(2-fluoro-4-iodoanilino)-1-(iodomethyl)-6-oxopyridazine-3-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

6-chloro-5-(2-fluoro-4-iodoanilino)-3-(2-hydroxypropyl)-8-methylpyrido[2,3-d]pyrimidine-4,7-dione
CID 24967881
4-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethyl)-1,5-dimethyl-6-oxopyridazine-3-carboxamide
CID 16666565
N-(cyclopropylmethoxy)-4-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxopyridazine-3-carboxamide
CID 16667254
2,4-difluoro-6-(2-fluoro-4-iodoanilino)benzamide
CID 71580064
2-(2-fluoro-4-iodoanilino)pyridine-4-carboxamide
CID 174673657
5-chloro-4-(2-fluoro-4-iodoanilino)-2-hydrazinylpyridine-3-carboxylic acid
CID 150018018
4-[(2-fluoro-4-iodoanilino)methoxy]-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxamide
CID 91604554
N-[3-[3-fluoro-4-(2-fluoro-4-iodoanilino)-1-methyl-2,5-dioxo-6-propan-2-ylpyrido[2,3-d]pyridazin-8-yl]phenyl]propanamide
CID 86582034
4-(2-fluoro-4-iodoanilino)-1,3,5-trimethylpyridin-2-one
CID 122606005
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-methylbenzamide
CID 122438576
3-fluoro-4-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-2-oxo-1-azabicyclo[4.2.0]octa-3,5-diene-5-carboxamide
CID 42606558
[2-[4-(2-fluoro-4-iodoanilino)-1,3-dimethyl-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] acetate
CID 25109799

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(2-fluoro-4-iodoanilino)-1-(iodomethyl)-6-oxopyridazine-3-carboxamide?
The IUPAC name of 5-chloro-4-(2-fluoro-4-iodoanilino)-1-(iodomethyl)-6-oxopyridazine-3-carboxamide (CID 67381015) is 5-chloro-4-(2-fluoro-4-iodoanilino)-1-(iodomethyl)-6-oxopyridazine-3-carboxamide.
What is the SMILES notation for 5-chloro-4-(2-fluoro-4-iodoanilino)-1-(iodomethyl)-6-oxopyridazine-3-carboxamide?
The canonical SMILES for 5-chloro-4-(2-fluoro-4-iodoanilino)-1-(iodomethyl)-6-oxopyridazine-3-carboxamide is NC(=O)c1nn(CI)c(=O)c(Cl)c1Nc1ccc(I)cc1F.
What is the InChIKey of 5-chloro-4-(2-fluoro-4-iodoanilino)-1-(iodomethyl)-6-oxopyridazine-3-carboxamide?
The InChIKey is QHTBLOGBVGSZBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClFI2N4O2/c13-8-9(18-7-2-1-5(16)3-6(7)14)10(11(17)21)19-20(4-15)12(8)22/h1-3,18H,4H2,(H2,17,21).
What are the key properties of 5-chloro-4-(2-fluoro-4-iodoanilino)-1-(iodomethyl)-6-oxopyridazine-3-carboxamide?
5-chloro-4-(2-fluoro-4-iodoanilino)-1-(iodomethyl)-6-oxopyridazine-3-carboxamide has a molecular weight of 548.48 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(2-fluoro-4-iodoanilino)-1-(iodomethyl)-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 67381015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).