[(2S)-4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-2-methylpiperazin-1-yl]-(4,4-difluorocyclohexyl)methanone;(4,4-difluorocyclohexyl)-[(2S)-4-[1-[4-(hydroxymethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]-2-methylpiperazin-1-yl]methanone;[4-(hydroxymethyl)phenyl]boronic acid

C52H60BClF4N10O6 — CID 157467001

About [(2S)-4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-2-methylpiperazin-1-yl]-(4,4-difluorocyclohexyl)methanone;(4,4-difluorocyclohexyl)-[(2S)-4-[1-[4-(hydroxymethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]-2-methylpiperazin-1-yl]methanone;[4-(hydroxymethyl)phenyl]boronic acid

[(2S)-4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-2-methylpiperazin-1-yl]-(4,4-difluorocyclohexyl)methanone;(4,4-difluorocyclohexyl)-[(2S)-4-[1-[4-(hydroxymethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]-2-methylpiperazin-1-yl]methanone;[4-(hydroxymethyl)phenyl]boronic acid (PubChem CID 157467001) has the molecular formula C52H60BClF4N10O6 and a molecular weight of 1043.37 g/mol. Its IUPAC name is [(2S)-4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-2-methylpiperazin-1-yl]-(4,4-difluorocyclohexyl)methanone;(4,4-difluorocyclohexyl)-[(2S)-4-[1-[4-(hydroxymethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]-2-methylpiperazin-1-yl]methanone;[4-(hydroxymethyl)phenyl]boronic acid.

Molecular Properties

• Compound Name: [(2S)-4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-2-methylpiperazin-1-yl]-(4,4-difluorocyclohexyl)methanone;(4,4-difluorocyclohexyl)-[(2S)-4-[1-[4-(hydroxymethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]-2-methylpiperazin-1-yl]methanone;[4-(hydroxymethyl)phenyl]boronic acid
• PubChem CID: 157467001
• Molecular Formula: C52H60BClF4N10O6
• Molecular Weight: 1043.37 g/mol
• Exact Mass: 1042.44
• IUPAC Name: [(2S)-4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-2-methylpiperazin-1-yl]-(4,4-difluorocyclohexyl)methanone;(4,4-difluorocyclohexyl)-[(2S)-4-[1-[4-(hydroxymethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]-2-methylpiperazin-1-yl]methanone;[4-(hydroxymethyl)phenyl]boronic acid
• SMILES: C[C@H]1CN(c2nnc(-c3ccc(CO)cc3)c3ccncc23)CCN1C(=O)C1CCC(F)(F)CC1.C[C@H]1CN(c2nnc(Cl)c3ccncc23)CCN1C(=O)C1CCC(F)(F)CC1.OCc1ccc(B(O)O)cc1
• InChI: InChI=1S/C26H29F2N5O2.C19H22ClF2N5O.C7H9BO3/c1-17-15-32(12-13-33(17)25(35)20-6-9-26(27,28)10-7-20)24-22-14-29-11-8-21(22)23(30-31-24)19-4-2-18(16-34)3-5-19;1-12-11-26(17-15-10-23-7-4-14(15)16(20)24-25-17)8-9-27(12)18(28)13-2-5-19(21,22)6-3-13;9-5-6-1-3-7(4-2-6)8(10)11/h2-5,8,11,14,17,20,34H,6-7,9-10,12-13,15-16H2,1H3;4,7,10,12-13H,2-3,5-6,8-9,11H2,1H3;1-4,9-11H,5H2/t17-;12-;/m00./s1
• InChIKey: BUPDTXGOPPGQKG-RRYGSMOZSA-N
• XLogP: 6.45
• TPSA: 205.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1043.37
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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]-(4,4-difluorocyclohexyl)methanone;(4,4-difluorocyclohexyl)-[(2S)-4-[1-[4-(hydroxymethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]-2-methylpiperazin-1-yl]methanone;[4-(hydroxymethyl)phenyl]boronic acid?

The IUPAC name of [(2S)-4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-2-methylpiperazin-1-yl]-(4,4-difluorocyclohexyl)methanone;(4,4-difluorocyclohexyl)-[(2S)-4-[1-[4-(hydroxymethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]-2-methylpiperazin-1-yl]methanone;[4-(hydroxymethyl)phenyl]boronic acid (CID 157467001) is [(2S)-4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-2-methylpiperazin-1-yl]-(4,4-difluorocyclohexyl)methanone;(4,4-difluorocyclohexyl)-[(2S)-4-[1-[4-(hydroxymethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]-2-methylpiperazin-1-yl]methanone;[4-(hydroxymethyl)phenyl]boronic acid.

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

The canonical SMILES for [(2S)-4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-2-methylpiperazin-1-yl]-(4,4-difluorocyclohexyl)methanone;(4,4-difluorocyclohexyl)-[(2S)-4-[1-[4-(hydroxymethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]-2-methylpiperazin-1-yl]methanone;[4-(hydroxymethyl)phenyl]boronic acid is C[C@H]1CN(c2nnc(-c3ccc(CO)cc3)c3ccncc23)CCN1C(=O)C1CCC(F)(F)CC1.C[C@H]1CN(c2nnc(Cl)c3ccncc23)CCN1C(=O)C1CCC(F)(F)CC1.OCc1ccc(B(O)O)cc1.

What is the InChIKey of [(2S)-4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-2-methylpiperazin-1-yl]-(4,4-difluorocyclohexyl)methanone;(4,4-difluorocyclohexyl)-[(2S)-4-[1-[4-(hydroxymethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]-2-methylpiperazin-1-yl]methanone;[4-(hydroxymethyl)phenyl]boronic acid?

The InChIKey is BUPDTXGOPPGQKG-RRYGSMOZSA-N. The full InChI is InChI=1S/C26H29F2N5O2.C19H22ClF2N5O.C7H9BO3/c1-17-15-32(12-13-33(17)25(35)20-6-9-26(27,28)10-7-20)24-22-14-29-11-8-21(22)23(30-31-24)19-4-2-18(16-34)3-5-19;1-12-11-26(17-15-10-23-7-4-14(15)16(20)24-25-17)8-9-27(12)18(28)13-2-5-19(21,22)6-3-13;9-5-6-1-3-7(4-2-6)8(10)11/h2-5,8,11,14,17,20,34H,6-7,9-10,12-13,15-16H2,1H3;4,7,10,12-13H,2-3,5-6,8-9,11H2,1H3;1-4,9-11H,5H2/t17-;12-;/m00./s1.

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

[(2S)-4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-2-methylpiperazin-1-yl]-(4,4-difluorocyclohexyl)methanone;(4,4-difluorocyclohexyl)-[(2S)-4-[1-[4-(hydroxymethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]-2-methylpiperazin-1-yl]methanone;[4-(hydroxymethyl)phenyl]boronic acid has a molecular weight of 1043.37 g/mol, XLogP of 6.45, 8 rotatable bonds, 4 hydrogen bond donors, and 14 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]-(4,4-difluorocyclohexyl)methanone;(4,4-difluorocyclohexyl)-[(2S)-4-[1-[4-(hydroxymethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]-2-methylpiperazin-1-yl]methanone;[4-(hydroxymethyl)phenyl]boronic acid is sourced from PubChem (CID 157467001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).