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

C41H48F3N13O4 — CID 172587120

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

5-[(5R)-3-amino-5-fluoropiperidin-1-yl]-N-[3-(difluoromethyl)-1-[4-[4-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]piperidine-1-carbonyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 172587120) has the molecular formula C41H48F3N13O4 and a molecular weight of 843.92 g/mol. Its IUPAC name is 5-[(5R)-3-amino-5-fluoropiperidin-1-yl]-N-[3-(difluoromethyl)-1-[4-[4-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]piperidine-1-carbonyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[(5R)-3-amino-5-fluoropiperidin-1-yl]-N-[3-(difluoromethyl)-1-[4-[4-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]piperidine-1-carbonyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 172587120
• Molecular Formula: C41H48F3N13O4
• Molecular Weight: 843.92 g/mol
• Exact Mass: 843.39
• IUPAC Name: 5-[(5R)-3-amino-5-fluoropiperidin-1-yl]-N-[3-(difluoromethyl)-1-[4-[4-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]piperidine-1-carbonyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: Cn1nc(C2CCC(=O)NC2=O)c2ccc(NC3CCN(C(=O)C4CCC(n5cc(NC(=O)c6cnn7ccc(N8CC(N)C[C@@H](F)C8)nc67)c(C(F)F)n5)CC4)CC3)cc21
• InChI: InChI=1S/C41H48F3N13O4/c1-53-32-17-26(4-7-28(32)35(51-53)29-8-9-34(58)50-39(29)59)47-25-10-13-54(14-11-25)41(61)22-2-5-27(6-3-22)57-21-31(36(52-57)37(43)44)48-40(60)30-18-46-56-15-12-33(49-38(30)56)55-19-23(42)16-24(45)20-55/h4,7,12,15,17-18,21-25,27,29,37,47H,2-3,5-6,8-11,13-14,16,19-20,45H2,1H3,(H,48,60)(H,50,58,59)/t22?,23-,24?,27?,29?/m1/s1
• InChIKey: UKHJRESQSMBRIO-ADIVFCEOSA-N
• XLogP: 4.23
• TPSA: 202.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.92
LogP ≤ 5	4.23
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-[(5R)-3-amino-5-fluoropiperidin-1-yl]-N-[3-(difluoromethyl)-1-[4-[4-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]piperidine-1-carbonyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 5-[(5R)-3-amino-5-fluoropiperidin-1-yl]-N-[3-(difluoromethyl)-1-[4-[4-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]piperidine-1-carbonyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 172587120) is 5-[(5R)-3-amino-5-fluoropiperidin-1-yl]-N-[3-(difluoromethyl)-1-[4-[4-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]piperidine-1-carbonyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

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

The canonical SMILES for 5-[(5R)-3-amino-5-fluoropiperidin-1-yl]-N-[3-(difluoromethyl)-1-[4-[4-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]piperidine-1-carbonyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is Cn1nc(C2CCC(=O)NC2=O)c2ccc(NC3CCN(C(=O)C4CCC(n5cc(NC(=O)c6cnn7ccc(N8CC(N)C[C@@H](F)C8)nc67)c(C(F)F)n5)CC4)CC3)cc21.

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

The InChIKey is UKHJRESQSMBRIO-ADIVFCEOSA-N. The full InChI is InChI=1S/C41H48F3N13O4/c1-53-32-17-26(4-7-28(32)35(51-53)29-8-9-34(58)50-39(29)59)47-25-10-13-54(14-11-25)41(61)22-2-5-27(6-3-22)57-21-31(36(52-57)37(43)44)48-40(60)30-18-46-56-15-12-33(49-38(30)56)55-19-23(42)16-24(45)20-55/h4,7,12,15,17-18,21-25,27,29,37,47H,2-3,5-6,8-11,13-14,16,19-20,45H2,1H3,(H,48,60)(H,50,58,59)/t22?,23-,24?,27?,29?/m1/s1.

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

5-[(5R)-3-amino-5-fluoropiperidin-1-yl]-N-[3-(difluoromethyl)-1-[4-[4-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]piperidine-1-carbonyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 843.92 g/mol, XLogP of 4.23, 9 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(5R)-3-amino-5-fluoropiperidin-1-yl]-N-[3-(difluoromethyl)-1-[4-[4-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]piperidine-1-carbonyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 172587120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).