[(2S)-4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-2-methylpiperazin-1-yl]-phenylmethanone;[(2S)-2-methyl-4-[1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]piperazin-1-yl]-phenylmethanone;[4-(trifluoromethyl)phenyl]boronic acid

C52H46BClF6N10O4 — CID 158622227

About [(2S)-4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-2-methylpiperazin-1-yl]-phenylmethanone;[(2S)-2-methyl-4-[1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]piperazin-1-yl]-phenylmethanone;[4-(trifluoromethyl)phenyl]boronic acid

[(2S)-4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-2-methylpiperazin-1-yl]-phenylmethanone;[(2S)-2-methyl-4-[1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]piperazin-1-yl]-phenylmethanone;[4-(trifluoromethyl)phenyl]boronic acid (PubChem CID 158622227) has the molecular formula C52H46BClF6N10O4 and a molecular weight of 1035.26 g/mol. Its IUPAC name is [(2S)-4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-2-methylpiperazin-1-yl]-phenylmethanone;[(2S)-2-methyl-4-[1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]piperazin-1-yl]-phenylmethanone;[4-(trifluoromethyl)phenyl]boronic acid.

Molecular Properties

• Compound Name: [(2S)-4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-2-methylpiperazin-1-yl]-phenylmethanone;[(2S)-2-methyl-4-[1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]piperazin-1-yl]-phenylmethanone;[4-(trifluoromethyl)phenyl]boronic acid
• PubChem CID: 158622227
• Molecular Formula: C52H46BClF6N10O4
• Molecular Weight: 1035.26 g/mol
• Exact Mass: 1034.34
• IUPAC Name: [(2S)-4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-2-methylpiperazin-1-yl]-phenylmethanone;[(2S)-2-methyl-4-[1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]piperazin-1-yl]-phenylmethanone;[4-(trifluoromethyl)phenyl]boronic acid
• SMILES: C[C@H]1CN(c2nnc(-c3ccc(C(F)(F)F)cc3)c3ccncc23)CCN1C(=O)c1ccccc1.C[C@H]1CN(c2nnc(Cl)c3ccncc23)CCN1C(=O)c1ccccc1.OB(O)c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C26H22F3N5O.C19H18ClN5O.C7H6BF3O2/c1-17-16-33(13-14-34(17)25(35)19-5-3-2-4-6-19)24-22-15-30-12-11-21(22)23(31-32-24)18-7-9-20(10-8-18)26(27,28)29;1-13-12-24(9-10-25(13)19(26)14-5-3-2-4-6-14)18-16-11-21-8-7-15(16)17(20)22-23-18;9-7(10,11)5-1-3-6(4-2-5)8(12)13/h2-12,15,17H,13-14,16H2,1H3;2-8,11,13H,9-10,12H2,1H3;1-4,12-13H/t17-;13-;/m00./s1
• InChIKey: HYDLENUVZSLKRG-BACLKCEISA-N
• XLogP: 8.48
• TPSA: 164.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1035.26
LogP ≤ 5	8.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-2-methylpiperazin-1-yl]-phenylmethanone;[(2S)-2-methyl-4-[1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]piperazin-1-yl]-phenylmethanone;[4-(trifluoromethyl)phenyl]boronic acid?

The IUPAC name of [(2S)-4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-2-methylpiperazin-1-yl]-phenylmethanone;[(2S)-2-methyl-4-[1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]piperazin-1-yl]-phenylmethanone;[4-(trifluoromethyl)phenyl]boronic acid (CID 158622227) is [(2S)-4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-2-methylpiperazin-1-yl]-phenylmethanone;[(2S)-2-methyl-4-[1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]piperazin-1-yl]-phenylmethanone;[4-(trifluoromethyl)phenyl]boronic acid.

What is the SMILES notation for [(2S)-4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-2-methylpiperazin-1-yl]-phenylmethanone;[(2S)-2-methyl-4-[1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]piperazin-1-yl]-phenylmethanone;[4-(trifluoromethyl)phenyl]boronic acid?

The canonical SMILES for [(2S)-4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-2-methylpiperazin-1-yl]-phenylmethanone;[(2S)-2-methyl-4-[1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]piperazin-1-yl]-phenylmethanone;[4-(trifluoromethyl)phenyl]boronic acid is C[C@H]1CN(c2nnc(-c3ccc(C(F)(F)F)cc3)c3ccncc23)CCN1C(=O)c1ccccc1.C[C@H]1CN(c2nnc(Cl)c3ccncc23)CCN1C(=O)c1ccccc1.OB(O)c1ccc(C(F)(F)F)cc1.

What is the InChIKey of [(2S)-4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-2-methylpiperazin-1-yl]-phenylmethanone;[(2S)-2-methyl-4-[1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]piperazin-1-yl]-phenylmethanone;[4-(trifluoromethyl)phenyl]boronic acid?

The InChIKey is HYDLENUVZSLKRG-BACLKCEISA-N. The full InChI is InChI=1S/C26H22F3N5O.C19H18ClN5O.C7H6BF3O2/c1-17-16-33(13-14-34(17)25(35)19-5-3-2-4-6-19)24-22-15-30-12-11-21(22)23(31-32-24)18-7-9-20(10-8-18)26(27,28)29;1-13-12-24(9-10-25(13)19(26)14-5-3-2-4-6-14)18-16-11-21-8-7-15(16)17(20)22-23-18;9-7(10,11)5-1-3-6(4-2-5)8(12)13/h2-12,15,17H,13-14,16H2,1H3;2-8,11,13H,9-10,12H2,1H3;1-4,12-13H/t17-;13-;/m00./s1.

What are the key properties of [(2S)-4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-2-methylpiperazin-1-yl]-phenylmethanone;[(2S)-2-methyl-4-[1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]piperazin-1-yl]-phenylmethanone;[4-(trifluoromethyl)phenyl]boronic acid?

[(2S)-4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-2-methylpiperazin-1-yl]-phenylmethanone;[(2S)-2-methyl-4-[1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]piperazin-1-yl]-phenylmethanone;[4-(trifluoromethyl)phenyl]boronic acid has a molecular weight of 1035.26 g/mol, XLogP of 8.48, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-2-methylpiperazin-1-yl]-phenylmethanone;[(2S)-2-methyl-4-[1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]piperazin-1-yl]-phenylmethanone;[4-(trifluoromethyl)phenyl]boronic acid is sourced from PubChem (CID 158622227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).