lithium;tert-butyl N-[(1S,2R)-2-[[2-[1-(4-acetylphenyl)-3-(difluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[(2-bromopyrazolo[1,5-a]pyrimidin-5-yl)amino]cyclohexyl]carbamate;4-[3-(difluoromethyl)-4-[5-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-2-yl]pyrazol-1-yl]benzoic acid;1-[4-[3-(difluoromethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]phenyl]ethanone;hydroxide

C92H110BBrF6LiN21O13 — CID 161373559

About lithium;tert-butyl N-[(1S,2R)-2-[[2-[1-(4-acetylphenyl)-3-(difluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[(2-bromopyrazolo[1,5-a]pyrimidin-5-yl)amino]cyclohexyl]carbamate;4-[3-(difluoromethyl)-4-[5-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-2-yl]pyrazol-1-yl]benzoic acid;1-[4-[3-(difluoromethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]phenyl]ethanone;hydroxide

lithium;tert-butyl N-[(1S,2R)-2-[[2-[1-(4-acetylphenyl)-3-(difluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[(2-bromopyrazolo[1,5-a]pyrimidin-5-yl)amino]cyclohexyl]carbamate;4-[3-(difluoromethyl)-4-[5-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-2-yl]pyrazol-1-yl]benzoic acid;1-[4-[3-(difluoromethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]phenyl]ethanone;hydroxide (PubChem CID 161373559) has the molecular formula C92H110BBrF6LiN21O13 and a molecular weight of 1929.67 g/mol. Its IUPAC name is lithium;tert-butyl N-[(1S,2R)-2-[[2-[1-(4-acetylphenyl)-3-(difluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[(2-bromopyrazolo[1,5-a]pyrimidin-5-yl)amino]cyclohexyl]carbamate;4-[3-(difluoromethyl)-4-[5-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-2-yl]pyrazol-1-yl]benzoic acid;1-[4-[3-(difluoromethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]phenyl]ethanone;hydroxide.

Molecular Properties

• Compound Name: lithium;tert-butyl N-[(1S,2R)-2-[[2-[1-(4-acetylphenyl)-3-(difluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[(2-bromopyrazolo[1,5-a]pyrimidin-5-yl)amino]cyclohexyl]carbamate;4-[3-(difluoromethyl)-4-[5-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-2-yl]pyrazol-1-yl]benzoic acid;1-[4-[3-(difluoromethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]phenyl]ethanone;hydroxide
• PubChem CID: 161373559
• Molecular Formula: C92H110BBrF6LiN21O13
• Molecular Weight: 1929.67 g/mol
• Exact Mass: 1927.79
• IUPAC Name: lithium;tert-butyl N-[(1S,2R)-2-[[2-[1-(4-acetylphenyl)-3-(difluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[(2-bromopyrazolo[1,5-a]pyrimidin-5-yl)amino]cyclohexyl]carbamate;4-[3-(difluoromethyl)-4-[5-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-2-yl]pyrazol-1-yl]benzoic acid;1-[4-[3-(difluoromethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]phenyl]ethanone;hydroxide
• SMILES: CC(=O)c1ccc(-n2cc(-c3cc4nc(N[C@@H]5CCCC[C@@H]5NC(=O)OC(C)(C)C)ccn4n3)c(C(F)F)n2)cc1.CC(=O)c1ccc(-n2cc(B3OC(C)(C)C(C)(C)O3)c(C(F)F)n2)cc1.CC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1Nc1ccn2nc(-c3cn(-c4ccc(C(=O)O)cc4)nc3C(F)F)cc2n1.CC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1Nc1ccn2nc(Br)cc2n1.[Li+].[OH-]
• InChI: InChI=1S/C29H33F2N7O3.C28H31F2N7O4.C18H21BF2N2O3.C17H24BrN5O2.Li.H2O/c1-17(39)18-9-11-19(12-10-18)38-16-20(26(36-38)27(30)31)23-15-25-34-24(13-14-37(25)35-23)32-21-7-5-6-8-22(21)33-28(40)41-29(2,3)4;1-28(2,3)41-27(40)32-20-7-5-4-6-19(20)31-22-12-13-36-23(33-22)14-21(34-36)18-15-37(35-24(18)25(29)30)17-10-8-16(9-11-17)26(38)39;1-11(24)12-6-8-13(9-7-12)23-10-14(15(22-23)16(20)21)19-25-17(2,3)18(4,5)26-19;1-17(2,3)25-16(24)20-12-7-5-4-6-11(12)19-14-8-9-23-15(21-14)10-13(18)22-23;;/h9-16,21-22,27H,5-8H2,1-4H3,(H,32,34)(H,33,40);8-15,19-20,25H,4-7H2,1-3H3,(H,31,33)(H,32,40)(H,38,39);6-10,16H,1-5H3;8-12H,4-7H2,1-3H3,(H,19,21)(H,20,24);;1H2/q;;;;+1;/p-1/t21-,22+;19-,20+;;11-,12+;;/m11.1../s1
• InChIKey: VQTZGNDAQWHAPH-ZTGLUUQWSA-M
• XLogP: 15.31
• TPSA: 415.01 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 30
• Rotatable Bonds: 21
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1929.67
LogP ≤ 5	15.31
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	30

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 lithium;tert-butyl N-[(1S,2R)-2-[[2-[1-(4-acetylphenyl)-3-(difluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[(2-bromopyrazolo[1,5-a]pyrimidin-5-yl)amino]cyclohexyl]carbamate;4-[3-(difluoromethyl)-4-[5-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-2-yl]pyrazol-1-yl]benzoic acid;1-[4-[3-(difluoromethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]phenyl]ethanone;hydroxide?

The IUPAC name of lithium;tert-butyl N-[(1S,2R)-2-[[2-[1-(4-acetylphenyl)-3-(difluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[(2-bromopyrazolo[1,5-a]pyrimidin-5-yl)amino]cyclohexyl]carbamate;4-[3-(difluoromethyl)-4-[5-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-2-yl]pyrazol-1-yl]benzoic acid;1-[4-[3-(difluoromethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]phenyl]ethanone;hydroxide (CID 161373559) is lithium;tert-butyl N-[(1S,2R)-2-[[2-[1-(4-acetylphenyl)-3-(difluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[(2-bromopyrazolo[1,5-a]pyrimidin-5-yl)amino]cyclohexyl]carbamate;4-[3-(difluoromethyl)-4-[5-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-2-yl]pyrazol-1-yl]benzoic acid;1-[4-[3-(difluoromethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]phenyl]ethanone;hydroxide.

What is the SMILES notation for lithium;tert-butyl N-[(1S,2R)-2-[[2-[1-(4-acetylphenyl)-3-(difluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[(2-bromopyrazolo[1,5-a]pyrimidin-5-yl)amino]cyclohexyl]carbamate;4-[3-(difluoromethyl)-4-[5-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-2-yl]pyrazol-1-yl]benzoic acid;1-[4-[3-(difluoromethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]phenyl]ethanone;hydroxide?

The canonical SMILES for lithium;tert-butyl N-[(1S,2R)-2-[[2-[1-(4-acetylphenyl)-3-(difluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[(2-bromopyrazolo[1,5-a]pyrimidin-5-yl)amino]cyclohexyl]carbamate;4-[3-(difluoromethyl)-4-[5-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-2-yl]pyrazol-1-yl]benzoic acid;1-[4-[3-(difluoromethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]phenyl]ethanone;hydroxide is CC(=O)c1ccc(-n2cc(-c3cc4nc(N[C@@H]5CCCC[C@@H]5NC(=O)OC(C)(C)C)ccn4n3)c(C(F)F)n2)cc1.CC(=O)c1ccc(-n2cc(B3OC(C)(C)C(C)(C)O3)c(C(F)F)n2)cc1.CC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1Nc1ccn2nc(-c3cn(-c4ccc(C(=O)O)cc4)nc3C(F)F)cc2n1.CC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1Nc1ccn2nc(Br)cc2n1.[Li+].[OH-].

What is the InChIKey of lithium;tert-butyl N-[(1S,2R)-2-[[2-[1-(4-acetylphenyl)-3-(difluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[(2-bromopyrazolo[1,5-a]pyrimidin-5-yl)amino]cyclohexyl]carbamate;4-[3-(difluoromethyl)-4-[5-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-2-yl]pyrazol-1-yl]benzoic acid;1-[4-[3-(difluoromethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]phenyl]ethanone;hydroxide?

The InChIKey is VQTZGNDAQWHAPH-ZTGLUUQWSA-M. The full InChI is InChI=1S/C29H33F2N7O3.C28H31F2N7O4.C18H21BF2N2O3.C17H24BrN5O2.Li.H2O/c1-17(39)18-9-11-19(12-10-18)38-16-20(26(36-38)27(30)31)23-15-25-34-24(13-14-37(25)35-23)32-21-7-5-6-8-22(21)33-28(40)41-29(2,3)4;1-28(2,3)41-27(40)32-20-7-5-4-6-19(20)31-22-12-13-36-23(33-22)14-21(34-36)18-15-37(35-24(18)25(29)30)17-10-8-16(9-11-17)26(38)39;1-11(24)12-6-8-13(9-7-12)23-10-14(15(22-23)16(20)21)19-25-17(2,3)18(4,5)26-19;1-17(2,3)25-16(24)20-12-7-5-4-6-11(12)19-14-8-9-23-15(21-14)10-13(18)22-23;;/h9-16,21-22,27H,5-8H2,1-4H3,(H,32,34)(H,33,40);8-15,19-20,25H,4-7H2,1-3H3,(H,31,33)(H,32,40)(H,38,39);6-10,16H,1-5H3;8-12H,4-7H2,1-3H3,(H,19,21)(H,20,24);;1H2/q;;;;+1;/p-1/t21-,22+;19-,20+;;11-,12+;;/m11.1../s1.

What are the key properties of lithium;tert-butyl N-[(1S,2R)-2-[[2-[1-(4-acetylphenyl)-3-(difluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[(2-bromopyrazolo[1,5-a]pyrimidin-5-yl)amino]cyclohexyl]carbamate;4-[3-(difluoromethyl)-4-[5-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-2-yl]pyrazol-1-yl]benzoic acid;1-[4-[3-(difluoromethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]phenyl]ethanone;hydroxide?

lithium;tert-butyl N-[(1S,2R)-2-[[2-[1-(4-acetylphenyl)-3-(difluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[(2-bromopyrazolo[1,5-a]pyrimidin-5-yl)amino]cyclohexyl]carbamate;4-[3-(difluoromethyl)-4-[5-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-2-yl]pyrazol-1-yl]benzoic acid;1-[4-[3-(difluoromethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]phenyl]ethanone;hydroxide has a molecular weight of 1929.67 g/mol, XLogP of 15.31, 21 rotatable bonds, 7 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;tert-butyl N-[(1S,2R)-2-[[2-[1-(4-acetylphenyl)-3-(difluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[(2-bromopyrazolo[1,5-a]pyrimidin-5-yl)amino]cyclohexyl]carbamate;4-[3-(difluoromethyl)-4-[5-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-2-yl]pyrazol-1-yl]benzoic acid;1-[4-[3-(difluoromethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]phenyl]ethanone;hydroxide is sourced from PubChem (CID 161373559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).