5-[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-N-[3-(difluoromethyl)-1-[4-[2-[4-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]piperidin-1-yl]ethyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C42H52F3N13O3 — CID 172587249

About 5-[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-N-[3-(difluoromethyl)-1-[4-[2-[4-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]piperidin-1-yl]ethyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

5-[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-N-[3-(difluoromethyl)-1-[4-[2-[4-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]piperidin-1-yl]ethyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 172587249) has the molecular formula C42H52F3N13O3 and a molecular weight of 843.96 g/mol. Its IUPAC name is 5-[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-N-[3-(difluoromethyl)-1-[4-[2-[4-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]piperidin-1-yl]ethyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-N-[3-(difluoromethyl)-1-[4-[2-[4-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]piperidin-1-yl]ethyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 172587249
• Molecular Formula: C42H52F3N13O3
• Molecular Weight: 843.96 g/mol
• Exact Mass: 843.43
• IUPAC Name: 5-[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-N-[3-(difluoromethyl)-1-[4-[2-[4-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]piperidin-1-yl]ethyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: Cn1nc(C2CCC(=O)NC2=O)c2cccc(NC3CCN(CCC4CCC(n5cc(NC(=O)c6cnn7ccc(N8C[C@H](N)C[C@@H](F)C8)nc67)c(C(F)F)n5)CC4)CC3)c21
• InChI: InChI=1S/C42H52F3N13O3/c1-54-38-29(36(52-54)30-9-10-35(59)51-41(30)60)3-2-4-32(38)48-27-12-16-55(17-13-27)15-11-24-5-7-28(8-6-24)58-23-33(37(53-58)39(44)45)49-42(61)31-20-47-57-18-14-34(50-40(31)57)56-21-25(43)19-26(46)22-56/h2-4,14,18,20,23-28,30,39,48H,5-13,15-17,19,21-22,46H2,1H3,(H,49,61)(H,51,59,60)/t24?,25-,26-,28?,30?/m1/s1
• InChIKey: OUOMTPMFOATSNQ-XJMAKZMYSA-N
• XLogP: 5.10
• TPSA: 185.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	843.96
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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-[3-(difluoromethyl)-1-[4-[2-[4-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]piperidin-1-yl]ethyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 5-[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-N-[3-(difluoromethyl)-1-[4-[2-[4-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]piperidin-1-yl]ethyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 172587249) is 5-[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-N-[3-(difluoromethyl)-1-[4-[2-[4-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]piperidin-1-yl]ethyl]cyclohexyl]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-[3-(difluoromethyl)-1-[4-[2-[4-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]piperidin-1-yl]ethyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 5-[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-N-[3-(difluoromethyl)-1-[4-[2-[4-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]piperidin-1-yl]ethyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is Cn1nc(C2CCC(=O)NC2=O)c2cccc(NC3CCN(CCC4CCC(n5cc(NC(=O)c6cnn7ccc(N8C[C@H](N)C[C@@H](F)C8)nc67)c(C(F)F)n5)CC4)CC3)c21.

What is the InChIKey of 5-[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-N-[3-(difluoromethyl)-1-[4-[2-[4-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]piperidin-1-yl]ethyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is OUOMTPMFOATSNQ-XJMAKZMYSA-N. The full InChI is InChI=1S/C42H52F3N13O3/c1-54-38-29(36(52-54)30-9-10-35(59)51-41(30)60)3-2-4-32(38)48-27-12-16-55(17-13-27)15-11-24-5-7-28(8-6-24)58-23-33(37(53-58)39(44)45)49-42(61)31-20-47-57-18-14-34(50-40(31)57)56-21-25(43)19-26(46)22-56/h2-4,14,18,20,23-28,30,39,48H,5-13,15-17,19,21-22,46H2,1H3,(H,49,61)(H,51,59,60)/t24?,25-,26-,28?,30?/m1/s1.

What are the key properties of 5-[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-N-[3-(difluoromethyl)-1-[4-[2-[4-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]piperidin-1-yl]ethyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

5-[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-N-[3-(difluoromethyl)-1-[4-[2-[4-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]piperidin-1-yl]ethyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 843.96 g/mol, XLogP of 5.10, 11 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-N-[3-(difluoromethyl)-1-[4-[2-[4-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]piperidin-1-yl]ethyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 172587249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).