[(3R)-4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-3-methylpiperazin-1-yl]-(4,4-difluorocyclohexyl)methanone;(4,4-difluorocyclohexyl)-[(3R)-3-methyl-4-[1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]piperazin-1-yl]methanone;[4-(trifluoromethyl)phenyl]boronic acid

C52H54BClF10N10O4 — CID 161471853

About [(3R)-4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-3-methylpiperazin-1-yl]-(4,4-difluorocyclohexyl)methanone;(4,4-difluorocyclohexyl)-[(3R)-3-methyl-4-[1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]piperazin-1-yl]methanone;[4-(trifluoromethyl)phenyl]boronic acid

[(3R)-4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-3-methylpiperazin-1-yl]-(4,4-difluorocyclohexyl)methanone;(4,4-difluorocyclohexyl)-[(3R)-3-methyl-4-[1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]piperazin-1-yl]methanone;[4-(trifluoromethyl)phenyl]boronic acid (PubChem CID 161471853) has the molecular formula C52H54BClF10N10O4 and a molecular weight of 1119.31 g/mol. Its IUPAC name is [(3R)-4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-3-methylpiperazin-1-yl]-(4,4-difluorocyclohexyl)methanone;(4,4-difluorocyclohexyl)-[(3R)-3-methyl-4-[1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]piperazin-1-yl]methanone;[4-(trifluoromethyl)phenyl]boronic acid.

Molecular Properties

• Compound Name: [(3R)-4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-3-methylpiperazin-1-yl]-(4,4-difluorocyclohexyl)methanone;(4,4-difluorocyclohexyl)-[(3R)-3-methyl-4-[1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]piperazin-1-yl]methanone;[4-(trifluoromethyl)phenyl]boronic acid
• PubChem CID: 161471853
• Molecular Formula: C52H54BClF10N10O4
• Molecular Weight: 1119.31 g/mol
• Exact Mass: 1118.40
• IUPAC Name: [(3R)-4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-3-methylpiperazin-1-yl]-(4,4-difluorocyclohexyl)methanone;(4,4-difluorocyclohexyl)-[(3R)-3-methyl-4-[1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]piperazin-1-yl]methanone;[4-(trifluoromethyl)phenyl]boronic acid
• SMILES: C[C@@H]1CN(C(=O)C2CCC(F)(F)CC2)CCN1c1nnc(-c2ccc(C(F)(F)F)cc2)c2ccncc12.C[C@@H]1CN(C(=O)C2CCC(F)(F)CC2)CCN1c1nnc(Cl)c2ccncc12.OB(O)c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C26H26F5N5O.C19H22ClF2N5O.C7H6BF3O2/c1-16-15-35(24(37)18-6-9-25(27,28)10-7-18)12-13-36(16)23-21-14-32-11-8-20(21)22(33-34-23)17-2-4-19(5-3-17)26(29,30)31;1-12-11-26(18(28)13-2-5-19(21,22)6-3-13)8-9-27(12)17-15-10-23-7-4-14(15)16(20)24-25-17;9-7(10,11)5-1-3-6(4-2-5)8(12)13/h2-5,8,11,14,16,18H,6-7,9-10,12-13,15H2,1H3;4,7,10,12-13H,2-3,5-6,8-9,11H2,1H3;1-4,12-13H/t16-;12-;/m11./s1
• InChIKey: WDETWFLZZHXVNC-YGBVEIAUSA-N
• XLogP: 9.50
• TPSA: 164.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1119.31
LogP ≤ 5	9.50
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 [(3R)-4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-3-methylpiperazin-1-yl]-(4,4-difluorocyclohexyl)methanone;(4,4-difluorocyclohexyl)-[(3R)-3-methyl-4-[1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]piperazin-1-yl]methanone;[4-(trifluoromethyl)phenyl]boronic acid?

The IUPAC name of [(3R)-4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-3-methylpiperazin-1-yl]-(4,4-difluorocyclohexyl)methanone;(4,4-difluorocyclohexyl)-[(3R)-3-methyl-4-[1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]piperazin-1-yl]methanone;[4-(trifluoromethyl)phenyl]boronic acid (CID 161471853) is [(3R)-4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-3-methylpiperazin-1-yl]-(4,4-difluorocyclohexyl)methanone;(4,4-difluorocyclohexyl)-[(3R)-3-methyl-4-[1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]piperazin-1-yl]methanone;[4-(trifluoromethyl)phenyl]boronic acid.

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

The canonical SMILES for [(3R)-4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-3-methylpiperazin-1-yl]-(4,4-difluorocyclohexyl)methanone;(4,4-difluorocyclohexyl)-[(3R)-3-methyl-4-[1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]piperazin-1-yl]methanone;[4-(trifluoromethyl)phenyl]boronic acid is C[C@@H]1CN(C(=O)C2CCC(F)(F)CC2)CCN1c1nnc(-c2ccc(C(F)(F)F)cc2)c2ccncc12.C[C@@H]1CN(C(=O)C2CCC(F)(F)CC2)CCN1c1nnc(Cl)c2ccncc12.OB(O)c1ccc(C(F)(F)F)cc1.

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

The InChIKey is WDETWFLZZHXVNC-YGBVEIAUSA-N. The full InChI is InChI=1S/C26H26F5N5O.C19H22ClF2N5O.C7H6BF3O2/c1-16-15-35(24(37)18-6-9-25(27,28)10-7-18)12-13-36(16)23-21-14-32-11-8-20(21)22(33-34-23)17-2-4-19(5-3-17)26(29,30)31;1-12-11-26(18(28)13-2-5-19(21,22)6-3-13)8-9-27(12)17-15-10-23-7-4-14(15)16(20)24-25-17;9-7(10,11)5-1-3-6(4-2-5)8(12)13/h2-5,8,11,14,16,18H,6-7,9-10,12-13,15H2,1H3;4,7,10,12-13H,2-3,5-6,8-9,11H2,1H3;1-4,12-13H/t16-;12-;/m11./s1.

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

[(3R)-4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-3-methylpiperazin-1-yl]-(4,4-difluorocyclohexyl)methanone;(4,4-difluorocyclohexyl)-[(3R)-3-methyl-4-[1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]piperazin-1-yl]methanone;[4-(trifluoromethyl)phenyl]boronic acid has a molecular weight of 1119.31 g/mol, XLogP of 9.50, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-3-methylpiperazin-1-yl]-(4,4-difluorocyclohexyl)methanone;(4,4-difluorocyclohexyl)-[(3R)-3-methyl-4-[1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]piperazin-1-yl]methanone;[4-(trifluoromethyl)phenyl]boronic acid is sourced from PubChem (CID 161471853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).