bis(1-[3-[(2-amino-6-fluoropyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-5-fluoro-4-pyridinyl]piperidine-4-carboxylic acid);tert-butyl 1-[3-[(2-amino-6-fluoropyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-5-fluoro-4-pyridinyl]piperidine-4-carboxylate;tert-butyl 1-(3-amino-5-fluoro-4-pyridinyl)piperidine-4-carboxylate;(6-chlorobenzotriazol-1-yl) 2-amino-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxylate;2,2,3,3,5,5,6,6-octadeuteriopiperidine;hydrochloride

C91H100Cl2F8N32O13 — CID 161196166

About bis(1-[3-[(2-amino-6-fluoropyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-5-fluoro-4-pyridinyl]piperidine-4-carboxylic acid);tert-butyl 1-[3-[(2-amino-6-fluoropyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-5-fluoro-4-pyridinyl]piperidine-4-carboxylate;tert-butyl 1-(3-amino-5-fluoro-4-pyridinyl)piperidine-4-carboxylate;(6-chlorobenzotriazol-1-yl) 2-amino-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxylate;2,2,3,3,5,5,6,6-octadeuteriopiperidine;hydrochloride

bis(1-[3-[(2-amino-6-fluoropyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-5-fluoro-4-pyridinyl]piperidine-4-carboxylic acid);tert-butyl 1-[3-[(2-amino-6-fluoropyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-5-fluoro-4-pyridinyl]piperidine-4-carboxylate;tert-butyl 1-(3-amino-5-fluoro-4-pyridinyl)piperidine-4-carboxylate;(6-chlorobenzotriazol-1-yl) 2-amino-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxylate;2,2,3,3,5,5,6,6-octadeuteriopiperidine;hydrochloride (PubChem CID 161196166) has the molecular formula C91H100Cl2F8N32O13 and a molecular weight of 2080.95 g/mol. Its IUPAC name is bis(1-[3-[(2-amino-6-fluoropyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-5-fluoro-4-pyridinyl]piperidine-4-carboxylic acid);tert-butyl 1-[3-[(2-amino-6-fluoropyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-5-fluoro-4-pyridinyl]piperidine-4-carboxylate;tert-butyl 1-(3-amino-5-fluoro-4-pyridinyl)piperidine-4-carboxylate;(6-chlorobenzotriazol-1-yl) 2-amino-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxylate;2,2,3,3,5,5,6,6-octadeuteriopiperidine;hydrochloride.

Molecular Properties

• Compound Name: bis(1-[3-[(2-amino-6-fluoropyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-5-fluoro-4-pyridinyl]piperidine-4-carboxylic acid);tert-butyl 1-[3-[(2-amino-6-fluoropyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-5-fluoro-4-pyridinyl]piperidine-4-carboxylate;tert-butyl 1-(3-amino-5-fluoro-4-pyridinyl)piperidine-4-carboxylate;(6-chlorobenzotriazol-1-yl) 2-amino-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxylate;2,2,3,3,5,5,6,6-octadeuteriopiperidine;hydrochloride
• PubChem CID: 161196166
• Molecular Formula: C91H100Cl2F8N32O13
• Molecular Weight: 2080.95 g/mol
• Exact Mass: 2078.79
• IUPAC Name: bis(1-[3-[(2-amino-6-fluoropyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-5-fluoro-4-pyridinyl]piperidine-4-carboxylic acid);tert-butyl 1-[3-[(2-amino-6-fluoropyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-5-fluoro-4-pyridinyl]piperidine-4-carboxylate;tert-butyl 1-(3-amino-5-fluoro-4-pyridinyl)piperidine-4-carboxylate;(6-chlorobenzotriazol-1-yl) 2-amino-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxylate;2,2,3,3,5,5,6,6-octadeuteriopiperidine;hydrochloride
• SMILES: CC(C)(C)OC(=O)C1CCN(c2c(F)cncc2NC(=O)c2c(N)nn3cc(F)cnc23)CC1.CC(C)(C)OC(=O)C1CCN(c2c(N)cncc2F)CC1.Cl.Nc1nn2cc(F)cnc2c1C(=O)Nc1cncc(F)c1N1CCC(C(=O)O)CC1.Nc1nn2cc(F)cnc2c1C(=O)Nc1cncc(F)c1N1CCC(C(=O)O)CC1.Nc1nn2cc(F)cnc2c1C(=O)On1nnc2ccc(Cl)cc21.[2H]C1([2H])CC([2H])([2H])C([2H])([2H])NC1([2H])[2H]
• InChI: InChI=1S/C22H25F2N7O3.2C18H17F2N7O3.C15H22FN3O2.C13H7ClFN7O2.C5H11N.ClH/c1-22(2,3)34-21(33)12-4-6-30(7-5-12)17-14(24)9-26-10-15(17)28-20(32)16-18(25)29-31-11-13(23)8-27-19(16)31;2*19-10-5-23-16-13(15(21)25-27(16)8-10)17(28)24-12-7-22-6-11(20)14(12)26-3-1-9(2-4-26)18(29)30;1-15(2,3)21-14(20)10-4-6-19(7-5-10)13-11(16)8-18-9-12(13)17;14-6-1-2-8-9(3-6)22(20-18-8)24-13(23)10-11(16)19-21-5-7(15)4-17-12(10)21;1-2-4-6-5-3-1;/h8-12H,4-7H2,1-3H3,(H2,25,29)(H,28,32);2*5-9H,1-4H2,(H2,21,25)(H,24,28)(H,29,30);8-10H,4-7,17H2,1-3H3;1-5H,(H2,16,19);6H,1-5H2;1H/i;;;;;2D2,3D2,4D2,5D2
• InChIKey: UHKKKUIKDWZRGV-LNLILNBASA-N
• XLogP: 10.53
• TPSA: 598.92 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 40
• Rotatable Bonds: 16
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2080.95
LogP ≤ 5	10.53
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ester_of_HOBT', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(1-[3-[(2-amino-6-fluoropyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-5-fluoro-4-pyridinyl]piperidine-4-carboxylic acid);tert-butyl 1-[3-[(2-amino-6-fluoropyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-5-fluoro-4-pyridinyl]piperidine-4-carboxylate;tert-butyl 1-(3-amino-5-fluoro-4-pyridinyl)piperidine-4-carboxylate;(6-chlorobenzotriazol-1-yl) 2-amino-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxylate;2,2,3,3,5,5,6,6-octadeuteriopiperidine;hydrochloride?

The IUPAC name of bis(1-[3-[(2-amino-6-fluoropyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-5-fluoro-4-pyridinyl]piperidine-4-carboxylic acid);tert-butyl 1-[3-[(2-amino-6-fluoropyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-5-fluoro-4-pyridinyl]piperidine-4-carboxylate;tert-butyl 1-(3-amino-5-fluoro-4-pyridinyl)piperidine-4-carboxylate;(6-chlorobenzotriazol-1-yl) 2-amino-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxylate;2,2,3,3,5,5,6,6-octadeuteriopiperidine;hydrochloride (CID 161196166) is bis(1-[3-[(2-amino-6-fluoropyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-5-fluoro-4-pyridinyl]piperidine-4-carboxylic acid);tert-butyl 1-[3-[(2-amino-6-fluoropyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-5-fluoro-4-pyridinyl]piperidine-4-carboxylate;tert-butyl 1-(3-amino-5-fluoro-4-pyridinyl)piperidine-4-carboxylate;(6-chlorobenzotriazol-1-yl) 2-amino-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxylate;2,2,3,3,5,5,6,6-octadeuteriopiperidine;hydrochloride.

What is the SMILES notation for bis(1-[3-[(2-amino-6-fluoropyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-5-fluoro-4-pyridinyl]piperidine-4-carboxylic acid);tert-butyl 1-[3-[(2-amino-6-fluoropyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-5-fluoro-4-pyridinyl]piperidine-4-carboxylate;tert-butyl 1-(3-amino-5-fluoro-4-pyridinyl)piperidine-4-carboxylate;(6-chlorobenzotriazol-1-yl) 2-amino-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxylate;2,2,3,3,5,5,6,6-octadeuteriopiperidine;hydrochloride?

The canonical SMILES for bis(1-[3-[(2-amino-6-fluoropyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-5-fluoro-4-pyridinyl]piperidine-4-carboxylic acid);tert-butyl 1-[3-[(2-amino-6-fluoropyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-5-fluoro-4-pyridinyl]piperidine-4-carboxylate;tert-butyl 1-(3-amino-5-fluoro-4-pyridinyl)piperidine-4-carboxylate;(6-chlorobenzotriazol-1-yl) 2-amino-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxylate;2,2,3,3,5,5,6,6-octadeuteriopiperidine;hydrochloride is CC(C)(C)OC(=O)C1CCN(c2c(F)cncc2NC(=O)c2c(N)nn3cc(F)cnc23)CC1.CC(C)(C)OC(=O)C1CCN(c2c(N)cncc2F)CC1.Cl.Nc1nn2cc(F)cnc2c1C(=O)Nc1cncc(F)c1N1CCC(C(=O)O)CC1.Nc1nn2cc(F)cnc2c1C(=O)Nc1cncc(F)c1N1CCC(C(=O)O)CC1.Nc1nn2cc(F)cnc2c1C(=O)On1nnc2ccc(Cl)cc21.[2H]C1([2H])CC([2H])([2H])C([2H])([2H])NC1([2H])[2H].

What is the InChIKey of bis(1-[3-[(2-amino-6-fluoropyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-5-fluoro-4-pyridinyl]piperidine-4-carboxylic acid);tert-butyl 1-[3-[(2-amino-6-fluoropyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-5-fluoro-4-pyridinyl]piperidine-4-carboxylate;tert-butyl 1-(3-amino-5-fluoro-4-pyridinyl)piperidine-4-carboxylate;(6-chlorobenzotriazol-1-yl) 2-amino-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxylate;2,2,3,3,5,5,6,6-octadeuteriopiperidine;hydrochloride?

The InChIKey is UHKKKUIKDWZRGV-LNLILNBASA-N. The full InChI is InChI=1S/C22H25F2N7O3.2C18H17F2N7O3.C15H22FN3O2.C13H7ClFN7O2.C5H11N.ClH/c1-22(2,3)34-21(33)12-4-6-30(7-5-12)17-14(24)9-26-10-15(17)28-20(32)16-18(25)29-31-11-13(23)8-27-19(16)31;2*19-10-5-23-16-13(15(21)25-27(16)8-10)17(28)24-12-7-22-6-11(20)14(12)26-3-1-9(2-4-26)18(29)30;1-15(2,3)21-14(20)10-4-6-19(7-5-10)13-11(16)8-18-9-12(13)17;14-6-1-2-8-9(3-6)22(20-18-8)24-13(23)10-11(16)19-21-5-7(15)4-17-12(10)21;1-2-4-6-5-3-1;/h8-12H,4-7H2,1-3H3,(H2,25,29)(H,28,32);2*5-9H,1-4H2,(H2,21,25)(H,24,28)(H,29,30);8-10H,4-7,17H2,1-3H3;1-5H,(H2,16,19);6H,1-5H2;1H/i;;;;;2D2,3D2,4D2,5D2;.

What are the key properties of bis(1-[3-[(2-amino-6-fluoropyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-5-fluoro-4-pyridinyl]piperidine-4-carboxylic acid);tert-butyl 1-[3-[(2-amino-6-fluoropyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-5-fluoro-4-pyridinyl]piperidine-4-carboxylate;tert-butyl 1-(3-amino-5-fluoro-4-pyridinyl)piperidine-4-carboxylate;(6-chlorobenzotriazol-1-yl) 2-amino-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxylate;2,2,3,3,5,5,6,6-octadeuteriopiperidine;hydrochloride?

bis(1-[3-[(2-amino-6-fluoropyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-5-fluoro-4-pyridinyl]piperidine-4-carboxylic acid);tert-butyl 1-[3-[(2-amino-6-fluoropyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-5-fluoro-4-pyridinyl]piperidine-4-carboxylate;tert-butyl 1-(3-amino-5-fluoro-4-pyridinyl)piperidine-4-carboxylate;(6-chlorobenzotriazol-1-yl) 2-amino-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxylate;2,2,3,3,5,5,6,6-octadeuteriopiperidine;hydrochloride has a molecular weight of 2080.95 g/mol, XLogP of 10.53, 16 rotatable bonds, 11 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for bis(1-[3-[(2-amino-6-fluoropyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-5-fluoro-4-pyridinyl]piperidine-4-carboxylic acid);tert-butyl 1-[3-[(2-amino-6-fluoropyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-5-fluoro-4-pyridinyl]piperidine-4-carboxylate;tert-butyl 1-(3-amino-5-fluoro-4-pyridinyl)piperidine-4-carboxylate;(6-chlorobenzotriazol-1-yl) 2-amino-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxylate;2,2,3,3,5,5,6,6-octadeuteriopiperidine;hydrochloride is sourced from PubChem (CID 161196166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).