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

C39H47F4N11O3 — CID 172587007

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

5-[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-N-[1-[4-[[4-[3-(2,6-dioxopiperidin-3-yl)anilino]piperidin-1-yl]methyl]cyclohexyl]-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 172587007) has the molecular formula C39H47F4N11O3 and a molecular weight of 793.87 g/mol. Its IUPAC name is 5-[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-N-[1-[4-[[4-[3-(2,6-dioxopiperidin-3-yl)anilino]piperidin-1-yl]methyl]cyclohexyl]-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-N-[1-[4-[[4-[3-(2,6-dioxopiperidin-3-yl)anilino]piperidin-1-yl]methyl]cyclohexyl]-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 172587007
• Molecular Formula: C39H47F4N11O3
• Molecular Weight: 793.87 g/mol
• Exact Mass: 793.38
• IUPAC Name: 5-[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-N-[1-[4-[[4-[3-(2,6-dioxopiperidin-3-yl)anilino]piperidin-1-yl]methyl]cyclohexyl]-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: N[C@@H]1C[C@@H](F)CN(c2ccn3ncc(C(=O)Nc4cn(C5CCC(CN6CCC(Nc7cccc(C8CCC(=O)NC8=O)c7)CC6)CC5)nc4C(F)(F)F)c3n2)C1
• InChI: InChI=1S/C39H47F4N11O3/c40-25-17-26(44)21-52(20-25)33-12-15-53-36(48-33)31(18-45-53)38(57)47-32-22-54(50-35(32)39(41,42)43)29-6-4-23(5-7-29)19-51-13-10-27(11-14-51)46-28-3-1-2-24(16-28)30-8-9-34(55)49-37(30)56/h1-3,12,15-16,18,22-23,25-27,29-30,46H,4-11,13-14,17,19-21,44H2,(H,47,57)(H,49,55,56)/t23?,25-,26-,29?,30?/m1/s1
• InChIKey: QSLNBUDEMJMOKZ-LSYNVPTASA-N
• XLogP: 4.90
• TPSA: 167.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.87
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-N-[1-[4-[[4-[3-(2,6-dioxopiperidin-3-yl)anilino]piperidin-1-yl]methyl]cyclohexyl]-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 172587007) is 5-[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-N-[1-[4-[[4-[3-(2,6-dioxopiperidin-3-yl)anilino]piperidin-1-yl]methyl]cyclohexyl]-3-(trifluoromethyl)pyrazol-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-[1-[4-[[4-[3-(2,6-dioxopiperidin-3-yl)anilino]piperidin-1-yl]methyl]cyclohexyl]-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 5-[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-N-[1-[4-[[4-[3-(2,6-dioxopiperidin-3-yl)anilino]piperidin-1-yl]methyl]cyclohexyl]-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is N[C@@H]1C[C@@H](F)CN(c2ccn3ncc(C(=O)Nc4cn(C5CCC(CN6CCC(Nc7cccc(C8CCC(=O)NC8=O)c7)CC6)CC5)nc4C(F)(F)F)c3n2)C1.

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

The InChIKey is QSLNBUDEMJMOKZ-LSYNVPTASA-N. The full InChI is InChI=1S/C39H47F4N11O3/c40-25-17-26(44)21-52(20-25)33-12-15-53-36(48-33)31(18-45-53)38(57)47-32-22-54(50-35(32)39(41,42)43)29-6-4-23(5-7-29)19-51-13-10-27(11-14-51)46-28-3-1-2-24(16-28)30-8-9-34(55)49-37(30)56/h1-3,12,15-16,18,22-23,25-27,29-30,46H,4-11,13-14,17,19-21,44H2,(H,47,57)(H,49,55,56)/t23?,25-,26-,29?,30?/m1/s1.

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

5-[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-N-[1-[4-[[4-[3-(2,6-dioxopiperidin-3-yl)anilino]piperidin-1-yl]methyl]cyclohexyl]-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 793.87 g/mol, XLogP of 4.90, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-N-[1-[4-[[4-[3-(2,6-dioxopiperidin-3-yl)anilino]piperidin-1-yl]methyl]cyclohexyl]-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 172587007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).