Tert-butyl 3-[2-[(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylate;tert-butyl 3-[2-[[5-(3-fluorophenyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylate;(3-fluorophenyl)boronic acid;5-(3-fluorophenyl)-N-[2-(3H-inden-1-yl)ethyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine

C₉₆H₁₀₇BClF₃N₁₄O₁₀ — CID 159818553

About Tert-butyl 3-[2-[(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylate;tert-butyl 3-[2-[[5-(3-fluorophenyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylate;(3-fluorophenyl)boronic acid;5-(3-fluorophenyl)-N-[2-(3H-inden-1-yl)ethyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine

Tert-butyl 3-[2-[(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylate;tert-butyl 3-[2-[[5-(3-fluorophenyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylate;(3-fluorophenyl)boronic acid;5-(3-fluorophenyl)-N-[2-(3H-inden-1-yl)ethyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 159818553) has the molecular formula C₉₆H₁₀₇BClF₃N₁₄O₁₀ and a molecular weight of 1720.26 g/mol. Its IUPAC name is tert-butyl 3-[2-[(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylate;tert-butyl 3-[2-[[5-(3-fluorophenyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylate;(3-fluorophenyl)boronic acid;5-(3-fluorophenyl)-N-[2-(3H-inden-1-yl)ethyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

• Compound Name: Tert-butyl 3-[2-[(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylate;tert-butyl 3-[2-[[5-(3-fluorophenyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylate;(3-fluorophenyl)boronic acid;5-(3-fluorophenyl)-N-[2-(3H-inden-1-yl)ethyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine
• PubChem CID: 159818553
• Molecular Formula: C₉₆H₁₀₇BClF₃N₁₄O₁₀
• Molecular Weight: 1720.26 g/mol
• Exact Mass: 1718.80
• IUPAC Name: tert-butyl 3-[2-[(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylate;tert-butyl 3-[2-[[5-(3-fluorophenyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylate;(3-fluorophenyl)boronic acid;5-(3-fluorophenyl)-N-[2-(3H-inden-1-yl)ethyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine
• SMILES: CC(C)c1cnn2c(N(CCc3cn(C(=O)OC(C)(C)C)c4ccccc34)C(=O)OC(C)(C)C)cc(-c3cccc(F)c3)nc12.CC(C)c1cnn2c(N(CCc3cn(C(=O)OC(C)(C)C)c4ccccc34)C(=O)OC(C)(C)C)cc(Cl)nc12.CC(C)c1cnn2c(NCCC3=CCc4ccccc43)cc(-c3cccc(F)c3)nc12.OB(O)c1cccc(F)c1
• InChI: InChI=1S/C35H40FN5O4.C29H36ClN5O4.C26H25FN4.C6H6BFO2/c1-22(2)27-20-37-41-30(19-28(38-31(27)41)23-12-11-13-25(36)18-23)39(32(42)44-34(3,4)5)17-16-24-21-40(33(43)45-35(6,7)8)29-15-10-9-14-26(24)29;1-18(2)21-16-31-35-24(15-23(30)32-25(21)35)33(26(36)38-28(3,4)5)14-13-19-17-34(27(37)39-29(6,7)8)22-12-10-9-11-20(19)22;1-17(2)23-16-29-31-25(15-24(30-26(23)31)20-7-5-8-21(27)14-20)28-13-12-19-11-10-18-6-3-4-9-22(18)19;8-6-3-1-2-5(4-6)7(9)10/h9-15,18-22H,16-17H2,1-8H3;9-12,15-18H,13-14H2,1-8H3;3-9,11,14-17,28H,10,12-13H2,1-2H3;1-4,9-10H
• InChIKey: NLXYNYUPVIFFOD-UHFFFAOYSA-N
• XLogP: 21.22
• TPSA: 264.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Rotatable Bonds: 18
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1720.26
LogP ≤ 5	21.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Tert-butyl 3-[2-[(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylate;tert-butyl 3-[2-[[5-(3-fluorophenyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylate;(3-fluorophenyl)boronic acid;5-(3-fluorophenyl)-N-[2-(3H-inden-1-yl)ethyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine?

The IUPAC name of Tert-butyl 3-[2-[(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylate;tert-butyl 3-[2-[[5-(3-fluorophenyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylate;(3-fluorophenyl)boronic acid;5-(3-fluorophenyl)-N-[2-(3H-inden-1-yl)ethyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine (CID 159818553) is tert-butyl 3-[2-[(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylate;tert-butyl 3-[2-[[5-(3-fluorophenyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylate;(3-fluorophenyl)boronic acid;5-(3-fluorophenyl)-N-[2-(3H-inden-1-yl)ethyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine.

What is the SMILES notation for Tert-butyl 3-[2-[(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylate;tert-butyl 3-[2-[[5-(3-fluorophenyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylate;(3-fluorophenyl)boronic acid;5-(3-fluorophenyl)-N-[2-(3H-inden-1-yl)ethyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine?

The canonical SMILES for Tert-butyl 3-[2-[(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylate;tert-butyl 3-[2-[[5-(3-fluorophenyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylate;(3-fluorophenyl)boronic acid;5-(3-fluorophenyl)-N-[2-(3H-inden-1-yl)ethyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine is CC(C)c1cnn2c(N(CCc3cn(C(=O)OC(C)(C)C)c4ccccc34)C(=O)OC(C)(C)C)cc(-c3cccc(F)c3)nc12.CC(C)c1cnn2c(N(CCc3cn(C(=O)OC(C)(C)C)c4ccccc34)C(=O)OC(C)(C)C)cc(Cl)nc12.CC(C)c1cnn2c(NCCC3=CCc4ccccc43)cc(-c3cccc(F)c3)nc12.OB(O)c1cccc(F)c1.

What is the InChIKey of Tert-butyl 3-[2-[(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylate;tert-butyl 3-[2-[[5-(3-fluorophenyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylate;(3-fluorophenyl)boronic acid;5-(3-fluorophenyl)-N-[2-(3H-inden-1-yl)ethyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine?

The InChIKey is NLXYNYUPVIFFOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40FN5O4.C29H36ClN5O4.C26H25FN4.C6H6BFO2/c1-22(2)27-20-37-41-30(19-28(38-31(27)41)23-12-11-13-25(36)18-23)39(32(42)44-34(3,4)5)17-16-24-21-40(33(43)45-35(6,7)8)29-15-10-9-14-26(24)29;1-18(2)21-16-31-35-24(15-23(30)32-25(21)35)33(26(36)38-28(3,4)5)14-13-19-17-34(27(37)39-29(6,7)8)22-12-10-9-11-20(19)22;1-17(2)23-16-29-31-25(15-24(30-26(23)31)20-7-5-8-21(27)14-20)28-13-12-19-11-10-18-6-3-4-9-22(18)19;8-6-3-1-2-5(4-6)7(9)10/h9-15,18-22H,16-17H2,1-8H3;9-12,15-18H,13-14H2,1-8H3;3-9,11,14-17,28H,10,12-13H2,1-2H3;1-4,9-10H.

What are the key properties of Tert-butyl 3-[2-[(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylate;tert-butyl 3-[2-[[5-(3-fluorophenyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylate;(3-fluorophenyl)boronic acid;5-(3-fluorophenyl)-N-[2-(3H-inden-1-yl)ethyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine?

Tert-butyl 3-[2-[(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylate;tert-butyl 3-[2-[[5-(3-fluorophenyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylate;(3-fluorophenyl)boronic acid;5-(3-fluorophenyl)-N-[2-(3H-inden-1-yl)ethyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 1720.26 g/mol, XLogP of 21.22, 18 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl 3-[2-[(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylate;tert-butyl 3-[2-[[5-(3-fluorophenyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylate;(3-fluorophenyl)boronic acid;5-(3-fluorophenyl)-N-[2-(3H-inden-1-yl)ethyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 159818553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159818553 — identifiers, structure, computed properties (public domain)

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