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

C41H50F3N13O3 — CID 172587090

About 5-[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-N-[3-(difluoromethyl)-1-[4-[[4-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]piperidin-1-yl]methyl]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-[[4-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 172587090) has the molecular formula C41H50F3N13O3 and a molecular weight of 829.93 g/mol. Its IUPAC name is 5-[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-N-[3-(difluoromethyl)-1-[4-[[4-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]piperidin-1-yl]methyl]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-[[4-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 172587090
• Molecular Formula: C41H50F3N13O3
• Molecular Weight: 829.93 g/mol
• Exact Mass: 829.41
• IUPAC Name: 5-[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-N-[3-(difluoromethyl)-1-[4-[[4-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: Cn1nc(C2CCC(=O)NC2=O)c2cccc(NC3CCN(CC4CCC(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/C41H50F3N13O3/c1-53-37-28(35(51-53)29-9-10-34(58)50-40(29)59)3-2-4-31(37)47-26-11-14-54(15-12-26)19-23-5-7-27(8-6-23)57-22-32(36(52-57)38(43)44)48-41(60)30-18-46-56-16-13-33(49-39(30)56)55-20-24(42)17-25(45)21-55/h2-4,13,16,18,22-27,29,38,47H,5-12,14-15,17,19-21,45H2,1H3,(H,48,60)(H,50,58,59)/t23?,24-,25-,27?,29?/m1/s1
• InChIKey: NVDJWWMVPFEFJY-GVYGQPRCSA-N
• XLogP: 4.71
• TPSA: 185.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	829.93
LogP ≤ 5	4.71
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-[[4-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]piperidin-1-yl]methyl]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-[[4-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 172587090) is 5-[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-N-[3-(difluoromethyl)-1-[4-[[4-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]piperidin-1-yl]methyl]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-[[4-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]piperidin-1-yl]methyl]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-[[4-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is Cn1nc(C2CCC(=O)NC2=O)c2cccc(NC3CCN(CC4CCC(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-[[4-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is NVDJWWMVPFEFJY-GVYGQPRCSA-N. The full InChI is InChI=1S/C41H50F3N13O3/c1-53-37-28(35(51-53)29-9-10-34(58)50-40(29)59)3-2-4-31(37)47-26-11-14-54(15-12-26)19-23-5-7-27(8-6-23)57-22-32(36(52-57)38(43)44)48-41(60)30-18-46-56-16-13-33(49-39(30)56)55-20-24(42)17-25(45)21-55/h2-4,13,16,18,22-27,29,38,47H,5-12,14-15,17,19-21,45H2,1H3,(H,48,60)(H,50,58,59)/t23?,24-,25-,27?,29?/m1/s1.

What are the key properties of 5-[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-N-[3-(difluoromethyl)-1-[4-[[4-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]piperidin-1-yl]methyl]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-[[4-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 829.93 g/mol, XLogP of 4.71, 10 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-[[4-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 172587090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).