5-[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-N-[(1E)-1-[[4-[4-[[3-(2,6-dioxopiperidin-3-yl)anilino]methyl]piperidine-1-carbonyl]cyclohexyl]methylidene]-3-(trifluoromethyl)pyrazol-1-ium-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C41H48F4N11O4+ — CID 172587043

About 5-[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-N-[(1E)-1-[[4-[4-[[3-(2,6-dioxopiperidin-3-yl)anilino]methyl]piperidine-1-carbonyl]cyclohexyl]methylidene]-3-(trifluoromethyl)pyrazol-1-ium-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

5-[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-N-[(1E)-1-[[4-[4-[[3-(2,6-dioxopiperidin-3-yl)anilino]methyl]piperidine-1-carbonyl]cyclohexyl]methylidene]-3-(trifluoromethyl)pyrazol-1-ium-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 172587043) has the molecular formula C41H48F4N11O4+ and a molecular weight of 834.90 g/mol. Its IUPAC name is 5-[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-N-[(1E)-1-[[4-[4-[[3-(2,6-dioxopiperidin-3-yl)anilino]methyl]piperidine-1-carbonyl]cyclohexyl]methylidene]-3-(trifluoromethyl)pyrazol-1-ium-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-N-[(1E)-1-[[4-[4-[[3-(2,6-dioxopiperidin-3-yl)anilino]methyl]piperidine-1-carbonyl]cyclohexyl]methylidene]-3-(trifluoromethyl)pyrazol-1-ium-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 172587043
• Molecular Formula: C41H48F4N11O4+
• Molecular Weight: 834.90 g/mol
• Exact Mass: 834.38
• IUPAC Name: 5-[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-N-[(1E)-1-[[4-[4-[[3-(2,6-dioxopiperidin-3-yl)anilino]methyl]piperidine-1-carbonyl]cyclohexyl]methylidene]-3-(trifluoromethyl)pyrazol-1-ium-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: N[C@@H]1C[C@@H](F)CN(c2ccn3ncc(C(=O)NC4=C/[N+](=C\C5CCC(C(=O)N6CCC(CNc7cccc(C8CCC(=O)NC8=O)c7)CC6)CC5)N=C4C(F)(F)F)c3n2)C1
• InChI: InChI=1S/C41H47F4N11O4/c42-28-17-29(46)22-54(21-28)34-12-15-56-37(50-34)32(19-48-56)39(59)49-33-23-55(52-36(33)41(43,44)45)20-25-4-6-26(7-5-25)40(60)53-13-10-24(11-14-53)18-47-30-3-1-2-27(16-30)31-8-9-35(57)51-38(31)58/h1-3,12,15-16,19-20,23-26,28-29,31,47H,4-11,13-14,17-18,21-22,46H2,(H-,49,51,57,58,59)/p+1/b55-20+/t25?,26?,28-,29-,31?/m1/s1
• InChIKey: JTXOSUPYZGZQBF-KMQLYMRTSA-O
• XLogP: 3.87
• TPSA: 182.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	834.90
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-N-[(1E)-1-[[4-[4-[[3-(2,6-dioxopiperidin-3-yl)anilino]methyl]piperidine-1-carbonyl]cyclohexyl]methylidene]-3-(trifluoromethyl)pyrazol-1-ium-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 5-[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-N-[(1E)-1-[[4-[4-[[3-(2,6-dioxopiperidin-3-yl)anilino]methyl]piperidine-1-carbonyl]cyclohexyl]methylidene]-3-(trifluoromethyl)pyrazol-1-ium-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 172587043) is 5-[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-N-[(1E)-1-[[4-[4-[[3-(2,6-dioxopiperidin-3-yl)anilino]methyl]piperidine-1-carbonyl]cyclohexyl]methylidene]-3-(trifluoromethyl)pyrazol-1-ium-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for 5-[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-N-[(1E)-1-[[4-[4-[[3-(2,6-dioxopiperidin-3-yl)anilino]methyl]piperidine-1-carbonyl]cyclohexyl]methylidene]-3-(trifluoromethyl)pyrazol-1-ium-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 5-[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-N-[(1E)-1-[[4-[4-[[3-(2,6-dioxopiperidin-3-yl)anilino]methyl]piperidine-1-carbonyl]cyclohexyl]methylidene]-3-(trifluoromethyl)pyrazol-1-ium-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is N[C@@H]1C[C@@H](F)CN(c2ccn3ncc(C(=O)NC4=C/[N+](=C\C5CCC(C(=O)N6CCC(CNc7cccc(C8CCC(=O)NC8=O)c7)CC6)CC5)N=C4C(F)(F)F)c3n2)C1.

What is the InChIKey of 5-[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-N-[(1E)-1-[[4-[4-[[3-(2,6-dioxopiperidin-3-yl)anilino]methyl]piperidine-1-carbonyl]cyclohexyl]methylidene]-3-(trifluoromethyl)pyrazol-1-ium-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is JTXOSUPYZGZQBF-KMQLYMRTSA-O. The full InChI is InChI=1S/C41H47F4N11O4/c42-28-17-29(46)22-54(21-28)34-12-15-56-37(50-34)32(19-48-56)39(59)49-33-23-55(52-36(33)41(43,44)45)20-25-4-6-26(7-5-25)40(60)53-13-10-24(11-14-53)18-47-30-3-1-2-27(16-30)31-8-9-35(57)51-38(31)58/h1-3,12,15-16,19-20,23-26,28-29,31,47H,4-11,13-14,17-18,21-22,46H2,(H-,49,51,57,58,59)/p+1/b55-20+/t25?,26?,28-,29-,31?/m1/s1.

What are the key properties of 5-[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-N-[(1E)-1-[[4-[4-[[3-(2,6-dioxopiperidin-3-yl)anilino]methyl]piperidine-1-carbonyl]cyclohexyl]methylidene]-3-(trifluoromethyl)pyrazol-1-ium-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

5-[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-N-[(1E)-1-[[4-[4-[[3-(2,6-dioxopiperidin-3-yl)anilino]methyl]piperidine-1-carbonyl]cyclohexyl]methylidene]-3-(trifluoromethyl)pyrazol-1-ium-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 834.90 g/mol, XLogP of 3.87, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-N-[(1E)-1-[[4-[4-[[3-(2,6-dioxopiperidin-3-yl)anilino]methyl]piperidine-1-carbonyl]cyclohexyl]methylidene]-3-(trifluoromethyl)pyrazol-1-ium-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 172587043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).