Bis(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

C₇₂H₇₉ClF₆N₂₄O₁₀ — CID 158033409

About Bis(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

Bis(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 (PubChem CID 158033409) has the molecular formula C₇₂H₇₉ClF₆N₂₄O₁₀ and a molecular weight of 1590.02 g/mol. Its IUPAC name is bis(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.

Molecular Properties

• Compound Name: Bis(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
• PubChem CID: 158033409
• Molecular Formula: C₇₂H₇₉ClF₆N₂₄O₁₀
• Molecular Weight: 1590.02 g/mol
• Exact Mass: 1588.60
• IUPAC Name: bis(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
• SMILES: CC(C)(C)OC(=O)C1CCN(c2c(F)cncc2NC(=O)c2c(N)nn3cc(F)cnc23)CC1.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.Nc1nn2cc(F)cnc2c1C(=O)On1nnc2ccc(Cl)cc21
• InChI: InChI=1S/2C22H25F2N7O3.C15H22FN3O2.C13H7ClFN7O2/c2*1-22(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;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/h2*8-12H,4-7H2,1-3H3,(H2,25,29)(H,28,32);8-10H,4-7,17H2,1-3H3;1-5H,(H2,16,19)
• InChIKey: FHLMAEHCCWRECC-UHFFFAOYSA-N
• XLogP: 9.07
• TPSA: 437.15 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 32
• Rotatable Bonds: 12
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1590.02
LogP ≤ 5	9.07
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'ester_of_HOBT', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Bis(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?

The IUPAC name of Bis(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 (CID 158033409) is bis(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.

What is the SMILES notation for Bis(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?

The canonical SMILES for Bis(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 is CC(C)(C)OC(=O)C1CCN(c2c(F)cncc2NC(=O)c2c(N)nn3cc(F)cnc23)CC1.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.Nc1nn2cc(F)cnc2c1C(=O)On1nnc2ccc(Cl)cc21.

What is the InChIKey of Bis(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?

The InChIKey is FHLMAEHCCWRECC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H25F2N7O3.C15H22FN3O2.C13H7ClFN7O2/c2*1-22(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;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/h2*8-12H,4-7H2,1-3H3,(H2,25,29)(H,28,32);8-10H,4-7,17H2,1-3H3;1-5H,(H2,16,19).

What are the key properties of Bis(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?

Bis(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 has a molecular weight of 1590.02 g/mol, XLogP of 9.07, 12 rotatable bonds, 6 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for Bis(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 is sourced from PubChem (CID 158033409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158033409 — identifiers, structure, computed properties (public domain)

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