5-[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-N-[3-(difluoromethyl)-1-[4-[[[4-[[2-(6-hydroxy-2-oxopiperidin-3-yl)-1,3-dioxoinden-4-yl]amino]cyclohexyl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C44H54F3N11O5 — CID 172587314

About 5-[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-N-[3-(difluoromethyl)-1-[4-[[[4-[[2-(6-hydroxy-2-oxopiperidin-3-yl)-1,3-dioxoinden-4-yl]amino]cyclohexyl]-methylamino]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-[[2-(6-hydroxy-2-oxopiperidin-3-yl)-1,3-dioxoinden-4-yl]amino]cyclohexyl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 172587314) has the molecular formula C44H54F3N11O5 and a molecular weight of 873.98 g/mol. Its IUPAC name is 5-[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-N-[3-(difluoromethyl)-1-[4-[[[4-[[2-(6-hydroxy-2-oxopiperidin-3-yl)-1,3-dioxoinden-4-yl]amino]cyclohexyl]-methylamino]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-[[2-(6-hydroxy-2-oxopiperidin-3-yl)-1,3-dioxoinden-4-yl]amino]cyclohexyl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 172587314
• Molecular Formula: C44H54F3N11O5
• Molecular Weight: 873.98 g/mol
• Exact Mass: 873.43
• IUPAC Name: 5-[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-N-[3-(difluoromethyl)-1-[4-[[[4-[[2-(6-hydroxy-2-oxopiperidin-3-yl)-1,3-dioxoinden-4-yl]amino]cyclohexyl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CN(CC1CCC(n2cc(NC(=O)c3cnn4ccc(N5C[C@H](N)C[C@@H](F)C5)nc34)c(C(F)F)n2)CC1)C1CCC(Nc2cccc3c2C(=O)C(C2CCC(O)NC2=O)C3=O)CC1
• InChI: InChI=1S/C44H54F3N11O5/c1-55(27-11-7-26(8-12-27)50-32-4-2-3-29-36(32)40(61)37(39(29)60)30-13-14-35(59)53-43(30)62)19-23-5-9-28(10-6-23)58-22-33(38(54-58)41(46)47)51-44(63)31-18-49-57-16-15-34(52-42(31)57)56-20-24(45)17-25(48)21-56/h2-4,15-16,18,22-28,30,35,37,41,50,59H,5-14,17,19-21,48H2,1H3,(H,51,63)(H,53,62)/t23?,24-,25-,26?,27?,28?,30?,35?,37?/m1/s1
• InChIKey: CBMCHWUAHWTYPO-UUGAGMEISA-N
• XLogP: 4.92
• TPSA: 205.11 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	873.98
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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-[[2-(6-hydroxy-2-oxopiperidin-3-yl)-1,3-dioxoinden-4-yl]amino]cyclohexyl]-methylamino]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-[[2-(6-hydroxy-2-oxopiperidin-3-yl)-1,3-dioxoinden-4-yl]amino]cyclohexyl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 172587314) is 5-[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-N-[3-(difluoromethyl)-1-[4-[[[4-[[2-(6-hydroxy-2-oxopiperidin-3-yl)-1,3-dioxoinden-4-yl]amino]cyclohexyl]-methylamino]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-[[2-(6-hydroxy-2-oxopiperidin-3-yl)-1,3-dioxoinden-4-yl]amino]cyclohexyl]-methylamino]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-[[2-(6-hydroxy-2-oxopiperidin-3-yl)-1,3-dioxoinden-4-yl]amino]cyclohexyl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CN(CC1CCC(n2cc(NC(=O)c3cnn4ccc(N5C[C@H](N)C[C@@H](F)C5)nc34)c(C(F)F)n2)CC1)C1CCC(Nc2cccc3c2C(=O)C(C2CCC(O)NC2=O)C3=O)CC1.

What is the InChIKey of 5-[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-N-[3-(difluoromethyl)-1-[4-[[[4-[[2-(6-hydroxy-2-oxopiperidin-3-yl)-1,3-dioxoinden-4-yl]amino]cyclohexyl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is CBMCHWUAHWTYPO-UUGAGMEISA-N. The full InChI is InChI=1S/C44H54F3N11O5/c1-55(27-11-7-26(8-12-27)50-32-4-2-3-29-36(32)40(61)37(39(29)60)30-13-14-35(59)53-43(30)62)19-23-5-9-28(10-6-23)58-22-33(38(54-58)41(46)47)51-44(63)31-18-49-57-16-15-34(52-42(31)57)56-20-24(45)17-25(48)21-56/h2-4,15-16,18,22-28,30,35,37,41,50,59H,5-14,17,19-21,48H2,1H3,(H,51,63)(H,53,62)/t23?,24-,25-,26?,27?,28?,30?,35?,37?/m1/s1.

What are the key properties of 5-[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-N-[3-(difluoromethyl)-1-[4-[[[4-[[2-(6-hydroxy-2-oxopiperidin-3-yl)-1,3-dioxoinden-4-yl]amino]cyclohexyl]-methylamino]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-[[2-(6-hydroxy-2-oxopiperidin-3-yl)-1,3-dioxoinden-4-yl]amino]cyclohexyl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 873.98 g/mol, XLogP of 4.92, 11 rotatable bonds, 5 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-[[2-(6-hydroxy-2-oxopiperidin-3-yl)-1,3-dioxoinden-4-yl]amino]cyclohexyl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 172587314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).