8-chloro-N-[3-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-5-amine;(4-methoxycarbonylphenyl)boronic acid;methyl 4-[5-[3-(trifluoromethyl)anilino]pyrido[2,3-d]pyridazin-8-yl]benzoate

C44H32BClF6N8O6 — CID 157316930

IUPAC8-chloro-N-[3-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-5-amine;(4-methoxycarbonylphenyl)boronic acid;methyl 4-[5-[3-(trifluoromethyl)anilino]pyrido[2,3-d]pyridazin-8-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nnc(Nc3cccc(C(F)(F)F)c3)c3cccnc23)cc1.COC(=O)c1ccc(B(O)O)cc1.FC(F)(F)c1cccc(Nc2nnc(Cl)c3ncccc23)c1
InChIInChI=1S/C22H15F3N4O2.C14H8ClF3N4.C8H9BO4/c1-31-21(30)14-9-7-13(8-10-14)18-19-17(6-3-11-26-19)20(29-28-18)27-16-5-2-4-15(12-16)22(23,24)25;15-12-11-10(5-2-6-19-11)13(22-21-12)20-9-4-1-3-8(7-9)14(16,17)18;1-13-8(10)6-2-4-7(5-3-6)9(11)12/h2-12H,1H3,(H,27,29);1-7H,(H,20,22);2-5,11-12H,1H3
InChIKeyBDRYOYNSVUPSAN-UHFFFAOYSA-N
MW929.04 g/mol
LogP8.83
Rot. Bonds8

About 8-chloro-N-[3-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-5-amine;(4-methoxycarbonylphenyl)boronic acid;methyl 4-[5-[3-(trifluoromethyl)anilino]pyrido[2,3-d]pyridazin-8-yl]benzoate

8-chloro-N-[3-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-5-amine;(4-methoxycarbonylphenyl)boronic acid;methyl 4-[5-[3-(trifluoromethyl)anilino]pyrido[2,3-d]pyridazin-8-yl]benzoate (PubChem CID 157316930) has the molecular formula C44H32BClF6N8O6 and a molecular weight of 929.04 g/mol. Its IUPAC name is 8-chloro-N-[3-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-5-amine;(4-methoxycarbonylphenyl)boronic acid;methyl 4-[5-[3-(trifluoromethyl)anilino]pyrido[2,3-d]pyridazin-8-yl]benzoate.

Molecular Properties

Compound Name8-chloro-N-[3-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-5-amine;(4-methoxycarbonylphenyl)boronic acid;methyl 4-[5-[3-(trifluoromethyl)anilino]pyrido[2,3-d]pyridazin-8-yl]benzoate
PubChem CID157316930
Molecular FormulaC44H32BClF6N8O6
Molecular Weight929.04 g/mol
Exact Mass928.21
IUPAC Name8-chloro-N-[3-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-5-amine;(4-methoxycarbonylphenyl)boronic acid;methyl 4-[5-[3-(trifluoromethyl)anilino]pyrido[2,3-d]pyridazin-8-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nnc(Nc3cccc(C(F)(F)F)c3)c3cccnc23)cc1.COC(=O)c1ccc(B(O)O)cc1.FC(F)(F)c1cccc(Nc2nnc(Cl)c3ncccc23)c1
InChIInChI=1S/C22H15F3N4O2.C14H8ClF3N4.C8H9BO4/c1-31-21(30)14-9-7-13(8-10-14)18-19-17(6-3-11-26-19)20(29-28-18)27-16-5-2-4-15(12-16)22(23,24)25;15-12-11-10(5-2-6-19-11)13(22-21-12)20-9-4-1-3-8(7-9)14(16,17)18;1-13-8(10)6-2-4-7(5-3-6)9(11)12/h2-12H,1H3,(H,27,29);1-7H,(H,20,22);2-5,11-12H,1H3
InChIKeyBDRYOYNSVUPSAN-UHFFFAOYSA-N
XLogP8.83
TPSA194.46 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500929.04
LogP ≤ 58.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 8-chloro-N-[3-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-5-amine;(4-methoxycarbonylphenyl)boronic acid;methyl 4-[5-[3-(trifluoromethyl)anilino]pyrido[2,3-d]pyridazin-8-yl]benzoate with MolForge

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Related Compounds

Methyl 4-(5-{[3-(trifluoromethyl)phenyl]amino}pyrido[2,3-d]pyridazin-8-yl)benzoate
CID 56947807
Methyl 4-(4-{[3-(trifluoromethyl)phenyl]amino}pyrido[3,4-d]pyridazin-1-yl)benzoate
CID 56948179
Methyl 4-[8-[3-(trifluoromethyl)anilino]pyrido[2,3-d]pyridazin-5-yl]benzoate
CID 56948433
4-[5-[3-(Trifluoromethyl)anilino]pyrido[2,3-d]pyridazin-8-yl]benzoic acid
CID 66799685
Methyl 4-[5-[3-(trifluoromethyl)anilino]pyrido[2,3-d]pyridazin-3-yl]benzoate
CID 89646358
4-[8-[3-(Trifluoromethyl)anilino]pyrido[2,3-d]pyridazin-5-yl]benzoic acid
CID 89646436
[(3R)-4-(8-chloropyrido[2,3-d]pyridazin-5-yl)-3-methylpiperazin-1-yl]-phenylmethanone;[(3R)-3-methyl-4-[8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-5-yl]piperazin-1-yl]-phenylmethanone;[4-(trifluoromethyl)phenyl]boronic acid
CID 157775772
[(3R)-4-(5-chloropyrido[2,3-d]pyridazin-8-yl)-3-methylpiperazin-1-yl]-phenylmethanone;[(3R)-3-methyl-4-[5-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-yl]piperazin-1-yl]-phenylmethanone;[4-(trifluoromethyl)phenyl]boronic acid
CID 158150100
1-chloro-N-[3-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-amine;1,4-dichloropyrido[3,4-d]pyridazine;methane;(4-methoxycarbonylphenyl)boronic acid;methyl 4-[4-[3-(trifluoromethyl)anilino]pyrido[3,4-d]pyridazin-1-yl]benzoate;3-(trifluoromethyl)aniline
CID 159232205
5-(Cyclopropylamino)benzo[c][2,6]naphthyridine-8-carboxylic acid;methyl 5-(3-chloro-4-fluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylate;5-[3-(trifluoromethyl)anilino]benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 161789561
4-[5-[3-(Trifluoromethyl)anilino]pyrido[2,3-d]pyridazin-8-yl]benzoate
CID 154379137
[(3R)-4-(5-chloropyrido[2,3-d]pyridazin-8-yl)-3-methylpiperazin-1-yl]-phenylmethanone;[4-(hydroxymethyl)phenyl]boronic acid;[(3R)-4-[5-[4-(hydroxymethyl)phenyl]pyrido[2,3-d]pyridazin-8-yl]-3-methylpiperazin-1-yl]-phenylmethanone
CID 158521371

Frequently Asked Questions

What is the IUPAC name of 8-chloro-N-[3-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-5-amine;(4-methoxycarbonylphenyl)boronic acid;methyl 4-[5-[3-(trifluoromethyl)anilino]pyrido[2,3-d]pyridazin-8-yl]benzoate?
The IUPAC name of 8-chloro-N-[3-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-5-amine;(4-methoxycarbonylphenyl)boronic acid;methyl 4-[5-[3-(trifluoromethyl)anilino]pyrido[2,3-d]pyridazin-8-yl]benzoate (CID 157316930) is 8-chloro-N-[3-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-5-amine;(4-methoxycarbonylphenyl)boronic acid;methyl 4-[5-[3-(trifluoromethyl)anilino]pyrido[2,3-d]pyridazin-8-yl]benzoate.
What is the SMILES notation for 8-chloro-N-[3-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-5-amine;(4-methoxycarbonylphenyl)boronic acid;methyl 4-[5-[3-(trifluoromethyl)anilino]pyrido[2,3-d]pyridazin-8-yl]benzoate?
The canonical SMILES for 8-chloro-N-[3-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-5-amine;(4-methoxycarbonylphenyl)boronic acid;methyl 4-[5-[3-(trifluoromethyl)anilino]pyrido[2,3-d]pyridazin-8-yl]benzoate is COC(=O)c1ccc(-c2nnc(Nc3cccc(C(F)(F)F)c3)c3cccnc23)cc1.COC(=O)c1ccc(B(O)O)cc1.FC(F)(F)c1cccc(Nc2nnc(Cl)c3ncccc23)c1.
What is the InChIKey of 8-chloro-N-[3-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-5-amine;(4-methoxycarbonylphenyl)boronic acid;methyl 4-[5-[3-(trifluoromethyl)anilino]pyrido[2,3-d]pyridazin-8-yl]benzoate?
The InChIKey is BDRYOYNSVUPSAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N4O2.C14H8ClF3N4.C8H9BO4/c1-31-21(30)14-9-7-13(8-10-14)18-19-17(6-3-11-26-19)20(29-28-18)27-16-5-2-4-15(12-16)22(23,24)25;15-12-11-10(5-2-6-19-11)13(22-21-12)20-9-4-1-3-8(7-9)14(16,17)18;1-13-8(10)6-2-4-7(5-3-6)9(11)12/h2-12H,1H3,(H,27,29);1-7H,(H,20,22);2-5,11-12H,1H3.
What are the key properties of 8-chloro-N-[3-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-5-amine;(4-methoxycarbonylphenyl)boronic acid;methyl 4-[5-[3-(trifluoromethyl)anilino]pyrido[2,3-d]pyridazin-8-yl]benzoate?
8-chloro-N-[3-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-5-amine;(4-methoxycarbonylphenyl)boronic acid;methyl 4-[5-[3-(trifluoromethyl)anilino]pyrido[2,3-d]pyridazin-8-yl]benzoate has a molecular weight of 929.04 g/mol, XLogP of 8.83, 8 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-N-[3-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-5-amine;(4-methoxycarbonylphenyl)boronic acid;methyl 4-[5-[3-(trifluoromethyl)anilino]pyrido[2,3-d]pyridazin-8-yl]benzoate is sourced from PubChem (CID 157316930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).