4-cyano-5-[4-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylpropyl]piperazin-1-yl]-2-[(2,6-dioxopiperidin-3-yl)amino]benzenecarboximidoyl chloride;2,2,2-trifluoroacetic acid

C32H38ClF5N10O6S — CID 178017547

About 4-cyano-5-[4-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylpropyl]piperazin-1-yl]-2-[(2,6-dioxopiperidin-3-yl)amino]benzenecarboximidoyl chloride;2,2,2-trifluoroacetic acid

4-cyano-5-[4-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylpropyl]piperazin-1-yl]-2-[(2,6-dioxopiperidin-3-yl)amino]benzenecarboximidoyl chloride;2,2,2-trifluoroacetic acid (PubChem CID 178017547) has the molecular formula C32H38ClF5N10O6S and a molecular weight of 821.23 g/mol. Its IUPAC name is 4-cyano-5-[4-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylpropyl]piperazin-1-yl]-2-[(2,6-dioxopiperidin-3-yl)amino]benzenecarboximidoyl chloride;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-cyano-5-[4-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylpropyl]piperazin-1-yl]-2-[(2,6-dioxopiperidin-3-yl)amino]benzenecarboximidoyl chloride;2,2,2-trifluoroacetic acid
• PubChem CID: 178017547
• Molecular Formula: C32H38ClF5N10O6S
• Molecular Weight: 821.23 g/mol
• Exact Mass: 820.23
• IUPAC Name: 4-cyano-5-[4-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylpropyl]piperazin-1-yl]-2-[(2,6-dioxopiperidin-3-yl)amino]benzenecarboximidoyl chloride;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.[H]/N=C(\Cl)c1cc(N2CCN(CCCS(=O)N3CCC(Nc4ncc(OC(F)F)cn4)CC3)CC2)c(C#N)cc1NC1CCC(=O)NC1=O
• InChI: InChI=1S/C30H37ClF2N10O4S.C2HF3O2/c31-27(35)22-15-25(19(16-34)14-24(22)39-23-2-3-26(44)40-28(23)45)42-11-9-41(10-12-42)6-1-13-48(46)43-7-4-20(5-8-43)38-30-36-17-21(18-37-30)47-29(32)33;3-2(4,5)1(6)7/h14-15,17-18,20,23,29,35,39H,1-13H2,(H,36,37,38)(H,40,44,45);(H,6,7)/b35-27-
• InChIKey: LGGXRLZQKPHVHS-KFJXUXSUSA-N
• XLogP: 3.12
• TPSA: 216.97 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.23
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-cyano-5-[4-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylpropyl]piperazin-1-yl]-2-[(2,6-dioxopiperidin-3-yl)amino]benzenecarboximidoyl chloride;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-cyano-5-[4-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylpropyl]piperazin-1-yl]-2-[(2,6-dioxopiperidin-3-yl)amino]benzenecarboximidoyl chloride;2,2,2-trifluoroacetic acid (CID 178017547) is 4-cyano-5-[4-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylpropyl]piperazin-1-yl]-2-[(2,6-dioxopiperidin-3-yl)amino]benzenecarboximidoyl chloride;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-cyano-5-[4-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylpropyl]piperazin-1-yl]-2-[(2,6-dioxopiperidin-3-yl)amino]benzenecarboximidoyl chloride;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-cyano-5-[4-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylpropyl]piperazin-1-yl]-2-[(2,6-dioxopiperidin-3-yl)amino]benzenecarboximidoyl chloride;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\Cl)c1cc(N2CCN(CCCS(=O)N3CCC(Nc4ncc(OC(F)F)cn4)CC3)CC2)c(C#N)cc1NC1CCC(=O)NC1=O.

What is the InChIKey of 4-cyano-5-[4-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylpropyl]piperazin-1-yl]-2-[(2,6-dioxopiperidin-3-yl)amino]benzenecarboximidoyl chloride;2,2,2-trifluoroacetic acid?

The InChIKey is LGGXRLZQKPHVHS-KFJXUXSUSA-N. The full InChI is InChI=1S/C30H37ClF2N10O4S.C2HF3O2/c31-27(35)22-15-25(19(16-34)14-24(22)39-23-2-3-26(44)40-28(23)45)42-11-9-41(10-12-42)6-1-13-48(46)43-7-4-20(5-8-43)38-30-36-17-21(18-37-30)47-29(32)33;3-2(4,5)1(6)7/h14-15,17-18,20,23,29,35,39H,1-13H2,(H,36,37,38)(H,40,44,45);(H,6,7)/b35-27-;.

What are the key properties of 4-cyano-5-[4-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylpropyl]piperazin-1-yl]-2-[(2,6-dioxopiperidin-3-yl)amino]benzenecarboximidoyl chloride;2,2,2-trifluoroacetic acid?

4-cyano-5-[4-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylpropyl]piperazin-1-yl]-2-[(2,6-dioxopiperidin-3-yl)amino]benzenecarboximidoyl chloride;2,2,2-trifluoroacetic acid has a molecular weight of 821.23 g/mol, XLogP of 3.12, 13 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyano-5-[4-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylpropyl]piperazin-1-yl]-2-[(2,6-dioxopiperidin-3-yl)amino]benzenecarboximidoyl chloride;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 178017547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).