[[4-[2-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]ethanimidoyl]pyridazin-3-yl]amino]methyl 2-aminoacetate

C22H17BrClFN6O3 — CID 143823853

IUPAC[[4-[2-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]ethanimidoyl]pyridazin-3-yl]amino]methyl 2-aminoacetate
SMILES[H]/N=C(/Cc1ccc(Br)c(Oc2cc(Cl)cc(C#N)c2)c1F)c1ccnnc1NCOC(=O)CN
InChIInChI=1S/C22H17BrClFN6O3/c23-17-2-1-13(20(25)21(17)34-15-6-12(9-26)5-14(24)8-15)7-18(28)16-3-4-30-31-22(16)29-11-33-19(32)10-27/h1-6,8,28H,7,10-11,27H2,(H,29,31)/b28-18-
InChIKeyVWLJYOFFBDCTLY-VEILYXNESA-N
MW547.77 g/mol
LogP4.18
Rot. Bonds9

About [[4-[2-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]ethanimidoyl]pyridazin-3-yl]amino]methyl 2-aminoacetate

[[4-[2-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]ethanimidoyl]pyridazin-3-yl]amino]methyl 2-aminoacetate (PubChem CID 143823853) has the molecular formula C22H17BrClFN6O3 and a molecular weight of 547.77 g/mol. Its IUPAC name is [[4-[2-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]ethanimidoyl]pyridazin-3-yl]amino]methyl 2-aminoacetate.

Molecular Properties

Compound Name[[4-[2-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]ethanimidoyl]pyridazin-3-yl]amino]methyl 2-aminoacetate
PubChem CID143823853
Molecular FormulaC22H17BrClFN6O3
Molecular Weight547.77 g/mol
Exact Mass546.02
IUPAC Name[[4-[2-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]ethanimidoyl]pyridazin-3-yl]amino]methyl 2-aminoacetate
SMILES[H]/N=C(/Cc1ccc(Br)c(Oc2cc(Cl)cc(C#N)c2)c1F)c1ccnnc1NCOC(=O)CN
InChIInChI=1S/C22H17BrClFN6O3/c23-17-2-1-13(20(25)21(17)34-15-6-12(9-26)5-14(24)8-15)7-18(28)16-3-4-30-31-22(16)29-11-33-19(32)10-27/h1-6,8,28H,7,10-11,27H2,(H,29,31)/b28-18-
InChIKeyVWLJYOFFBDCTLY-VEILYXNESA-N
XLogP4.18
TPSA147.00 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.77
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze [[4-[2-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]ethanimidoyl]pyridazin-3-yl]amino]methyl 2-aminoacetate 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

3-[6-bromo-2-fluoro-3-[2-(2H-pyrazolo[3,4-c]pyridazin-3-yl)ethyl]phenoxy]-5-chlorobenzonitrile
CID 59848318
ethyl 2-[3-(3-chloro-5-cyanophenoxy)-2-fluoro-4-methylphenyl]acetate
CID 66999330
N-[[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-5-chloro-2-(hydroxymethyl)-1H-imidazole-4-carboxamide
CID 25126801
3-[3-bromo-6-(bromomethyl)-2-fluorophenoxy]-5-chlorobenzonitrile
CID 69045756
2-[2-[bis(2-hydroxyethyl)amino]ethyl]-4-[[2-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]acetyl]amino]-3-chlorobenzamide
CID 68840311
ethyl 2-[4-chloro-3-(3,5-dicyanophenoxy)-2-fluorophenyl]acetate
CID 66999191
3-chloro-5-[2-fluoro-6-methoxy-3-(1H-pyrazolo[3,4-c]pyridazin-3-ylmethyl)phenoxy]benzonitrile
CID 90912515
ethyl 3-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-methylphenyl]propanoate
CID 143122010
3-[6-bromo-2-fluoro-3-[(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)methyl]phenoxy]-5-chlorobenzonitrile
CID 24885670
2-[4-bromo-3-[3-cyano-5-(iodomethyl)phenoxy]-2-fluorophenyl]acetic acid
CID 89366539
2-[5-bromo-4-(3-chloro-5-cyanophenoxy)-3-fluoro-6-oxo-1H-pyridin-2-yl]acetic acid
CID 59225766
3-[6-bromo-2-fluoro-3-[(5-hydroxy-4-methyl-2-oxo-1H-imidazol-3-yl)methyl]phenoxy]-5-chlorobenzonitrile
CID 91186260

Frequently Asked Questions

What is the IUPAC name of [[4-[2-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]ethanimidoyl]pyridazin-3-yl]amino]methyl 2-aminoacetate?
The IUPAC name of [[4-[2-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]ethanimidoyl]pyridazin-3-yl]amino]methyl 2-aminoacetate (CID 143823853) is [[4-[2-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]ethanimidoyl]pyridazin-3-yl]amino]methyl 2-aminoacetate.
What is the SMILES notation for [[4-[2-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]ethanimidoyl]pyridazin-3-yl]amino]methyl 2-aminoacetate?
The canonical SMILES for [[4-[2-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]ethanimidoyl]pyridazin-3-yl]amino]methyl 2-aminoacetate is [H]/N=C(/Cc1ccc(Br)c(Oc2cc(Cl)cc(C#N)c2)c1F)c1ccnnc1NCOC(=O)CN.
What is the InChIKey of [[4-[2-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]ethanimidoyl]pyridazin-3-yl]amino]methyl 2-aminoacetate?
The InChIKey is VWLJYOFFBDCTLY-VEILYXNESA-N. The full InChI is InChI=1S/C22H17BrClFN6O3/c23-17-2-1-13(20(25)21(17)34-15-6-12(9-26)5-14(24)8-15)7-18(28)16-3-4-30-31-22(16)29-11-33-19(32)10-27/h1-6,8,28H,7,10-11,27H2,(H,29,31)/b28-18-.
What are the key properties of [[4-[2-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]ethanimidoyl]pyridazin-3-yl]amino]methyl 2-aminoacetate?
[[4-[2-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]ethanimidoyl]pyridazin-3-yl]amino]methyl 2-aminoacetate has a molecular weight of 547.77 g/mol, XLogP of 4.18, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[2-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]ethanimidoyl]pyridazin-3-yl]amino]methyl 2-aminoacetate is sourced from PubChem (CID 143823853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).