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

C38H45F4N11O3 — CID 172586964

About 5-[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-N-[1-[4-[[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-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-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]methyl]cyclohexyl]-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 172586964) has the molecular formula C38H45F4N11O3 and a molecular weight of 779.84 g/mol. Its IUPAC name is 5-[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-N-[1-[4-[[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-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-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]methyl]cyclohexyl]-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 172586964
• Molecular Formula: C38H45F4N11O3
• Molecular Weight: 779.84 g/mol
• Exact Mass: 779.36
• IUPAC Name: 5-[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-N-[1-[4-[[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-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(CN6CCN(c7ccc(C8CCC(=O)NC8=O)cc7)CC6)CC5)nc4C(F)(F)F)c3n2)C1
• InChI: InChI=1S/C38H45F4N11O3/c39-25-17-26(43)21-51(20-25)32-11-12-52-35(46-32)30(18-44-52)37(56)45-31-22-53(48-34(31)38(40,41)42)28-5-1-23(2-6-28)19-49-13-15-50(16-14-49)27-7-3-24(4-8-27)29-9-10-33(54)47-36(29)55/h3-4,7-8,11-12,18,22-23,25-26,28-29H,1-2,5-6,9-10,13-17,19-21,43H2,(H,45,56)(H,47,54,55)/t23?,25-,26-,28?,29?/m1/s1
• InChIKey: KNBQZXZXYGKQLH-QZNGXSPGSA-N
• XLogP: 4.15
• TPSA: 159.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.84
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-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-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]methyl]cyclohexyl]-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 172586964) is 5-[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-N-[1-[4-[[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-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-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-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-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-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(CN6CCN(c7ccc(C8CCC(=O)NC8=O)cc7)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-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]methyl]cyclohexyl]-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is KNBQZXZXYGKQLH-QZNGXSPGSA-N. The full InChI is InChI=1S/C38H45F4N11O3/c39-25-17-26(43)21-51(20-25)32-11-12-52-35(46-32)30(18-44-52)37(56)45-31-22-53(48-34(31)38(40,41)42)28-5-1-23(2-6-28)19-49-13-15-50(16-14-49)27-7-3-24(4-8-27)29-9-10-33(54)47-36(29)55/h3-4,7-8,11-12,18,22-23,25-26,28-29H,1-2,5-6,9-10,13-17,19-21,43H2,(H,45,56)(H,47,54,55)/t23?,25-,26-,28?,29?/m1/s1.

What are the key properties of 5-[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-N-[1-[4-[[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-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-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]methyl]cyclohexyl]-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 779.84 g/mol, XLogP of 4.15, 8 rotatable bonds, 3 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-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]methyl]cyclohexyl]-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 172586964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).