[4-[4-[4-(4,4-difluorocyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methylcarbamoyl 4,4-difluorocyclohexane-1-carboxylate

C34H38F4N6O4 — CID 90689882

About [4-[4-[4-(4,4-difluorocyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methylcarbamoyl 4,4-difluorocyclohexane-1-carboxylate

[4-[4-[4-(4,4-difluorocyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methylcarbamoyl 4,4-difluorocyclohexane-1-carboxylate (PubChem CID 90689882) has the molecular formula C34H38F4N6O4 and a molecular weight of 670.71 g/mol. Its IUPAC name is [4-[4-[4-(4,4-difluorocyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methylcarbamoyl 4,4-difluorocyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: [4-[4-[4-(4,4-difluorocyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methylcarbamoyl 4,4-difluorocyclohexane-1-carboxylate
• PubChem CID: 90689882
• Molecular Formula: C34H38F4N6O4
• Molecular Weight: 670.71 g/mol
• Exact Mass: 670.29
• IUPAC Name: [4-[4-[4-(4,4-difluorocyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methylcarbamoyl 4,4-difluorocyclohexane-1-carboxylate
• SMILES: CC1CN(c2nnc(-c3ccc(CNC(=O)OC(=O)C4CCC(F)(F)CC4)cc3)c3ccncc23)CCN1C(=O)C1CCC(F)(F)CC1
• InChI: InChI=1S/C34H38F4N6O4/c1-21-20-43(16-17-44(21)30(45)24-6-11-33(35,36)12-7-24)29-27-19-39-15-10-26(27)28(41-42-29)23-4-2-22(3-5-23)18-40-32(47)48-31(46)25-8-13-34(37,38)14-9-25/h2-5,10,15,19,21,24-25H,6-9,11-14,16-18,20H2,1H3,(H,40,47)
• InChIKey: KKCHGIONIWIYGC-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 117.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.71
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-(4,4-difluorocyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methylcarbamoyl 4,4-difluorocyclohexane-1-carboxylate?

The IUPAC name of [4-[4-[4-(4,4-difluorocyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methylcarbamoyl 4,4-difluorocyclohexane-1-carboxylate (CID 90689882) is [4-[4-[4-(4,4-difluorocyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methylcarbamoyl 4,4-difluorocyclohexane-1-carboxylate.

What is the SMILES notation for [4-[4-[4-(4,4-difluorocyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methylcarbamoyl 4,4-difluorocyclohexane-1-carboxylate?

The canonical SMILES for [4-[4-[4-(4,4-difluorocyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methylcarbamoyl 4,4-difluorocyclohexane-1-carboxylate is CC1CN(c2nnc(-c3ccc(CNC(=O)OC(=O)C4CCC(F)(F)CC4)cc3)c3ccncc23)CCN1C(=O)C1CCC(F)(F)CC1.

What is the InChIKey of [4-[4-[4-(4,4-difluorocyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methylcarbamoyl 4,4-difluorocyclohexane-1-carboxylate?

The InChIKey is KKCHGIONIWIYGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38F4N6O4/c1-21-20-43(16-17-44(21)30(45)24-6-11-33(35,36)12-7-24)29-27-19-39-15-10-26(27)28(41-42-29)23-4-2-22(3-5-23)18-40-32(47)48-31(46)25-8-13-34(37,38)14-9-25/h2-5,10,15,19,21,24-25H,6-9,11-14,16-18,20H2,1H3,(H,40,47).

What are the key properties of [4-[4-[4-(4,4-difluorocyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methylcarbamoyl 4,4-difluorocyclohexane-1-carboxylate?

[4-[4-[4-(4,4-difluorocyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methylcarbamoyl 4,4-difluorocyclohexane-1-carboxylate has a molecular weight of 670.71 g/mol, XLogP of 6.13, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[4-(4,4-difluorocyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methylcarbamoyl 4,4-difluorocyclohexane-1-carboxylate is sourced from PubChem (CID 90689882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).