4-[2-[1-(3-aminopyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]-4-fluorophenyl]-2-methylbutanoic acid;(6S,15R)-9-fluoro-15-methyl-2,17,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;(6S,15S)-9-fluoro-15-methyl-2,17,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;(6R,15R)-9-fluoro-15-methyl-2,17,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;(6R,15S)-9-fluoro-15-methyl-2,17,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;9-fluoro-15-methyl-2,17,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;4-[4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenyl]-2-methylbut-3-ynoic acid;4-[4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenyl]-2-methylbut-3-yn-1-ol;[4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenyl] trifluoromethanesulfonate;methane;2-methylbut-3-yn-1-ol

C₁₉₂H₂₀₁F₁₂N₄₅O₂₀S — CID 158053868

About 4-[2-[1-(3-aminopyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]-4-fluorophenyl]-2-methylbutanoic acid;(6S,15R)-9-fluoro-15-methyl-2,17,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;(6S,15S)-9-fluoro-15-methyl-2,17,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;(6R,15R)-9-fluoro-15-methyl-2,17,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;(6R,15S)-9-fluoro-15-methyl-2,17,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;9-fluoro-15-methyl-2,17,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;4-[4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenyl]-2-methylbut-3-ynoic acid;4-[4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenyl]-2-methylbut-3-yn-1-ol;[4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenyl] trifluoromethanesulfonate;methane;2-methylbut-3-yn-1-ol

4-[2-[1-(3-aminopyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]-4-fluorophenyl]-2-methylbutanoic acid;(6S,15R)-9-fluoro-15-methyl-2,17,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;(6S,15S)-9-fluoro-15-methyl-2,17,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;(6R,15R)-9-fluoro-15-methyl-2,17,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;(6R,15S)-9-fluoro-15-methyl-2,17,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;9-fluoro-15-methyl-2,17,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;4-[4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenyl]-2-methylbut-3-ynoic acid;4-[4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenyl]-2-methylbut-3-yn-1-ol;[4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenyl] trifluoromethanesulfonate;methane;2-methylbut-3-yn-1-ol (PubChem CID 158053868) has the molecular formula C₁₉₂H₂₀₁F₁₂N₄₅O₂₀S and a molecular weight of 3719.06 g/mol. Its IUPAC name is 4-[2-[1-(3-aminopyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]-4-fluorophenyl]-2-methylbutanoic acid;(6S,15R)-9-fluoro-15-methyl-2,17,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;(6S,15S)-9-fluoro-15-methyl-2,17,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;(6R,15R)-9-fluoro-15-methyl-2,17,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;(6R,15S)-9-fluoro-15-methyl-2,17,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;9-fluoro-15-methyl-2,17,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;4-[4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenyl]-2-methylbut-3-ynoic acid;4-[4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenyl]-2-methylbut-3-yn-1-ol;[4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenyl] trifluoromethanesulfonate;methane;2-methylbut-3-yn-1-ol.

Molecular Properties

• Compound Name: 4-[2-[1-(3-aminopyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]-4-fluorophenyl]-2-methylbutanoic acid;(6S,15R)-9-fluoro-15-methyl-2,17,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;(6S,15S)-9-fluoro-15-methyl-2,17,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;(6R,15R)-9-fluoro-15-methyl-2,17,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;(6R,15S)-9-fluoro-15-methyl-2,17,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;9-fluoro-15-methyl-2,17,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;4-[4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenyl]-2-methylbut-3-ynoic acid;4-[4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenyl]-2-methylbut-3-yn-1-ol;[4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenyl] trifluoromethanesulfonate;methane;2-methylbut-3-yn-1-ol
• PubChem CID: 158053868
• Molecular Formula: C₁₉₂H₂₀₁F₁₂N₄₅O₂₀S
• Molecular Weight: 3719.06 g/mol
• Exact Mass: 3716.56
• IUPAC Name: 4-[2-[1-(3-aminopyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]-4-fluorophenyl]-2-methylbutanoic acid;(6S,15R)-9-fluoro-15-methyl-2,17,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;(6S,15S)-9-fluoro-15-methyl-2,17,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;(6R,15R)-9-fluoro-15-methyl-2,17,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;(6R,15S)-9-fluoro-15-methyl-2,17,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;9-fluoro-15-methyl-2,17,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;4-[4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenyl]-2-methylbut-3-ynoic acid;4-[4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenyl]-2-methylbut-3-yn-1-ol;[4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenyl] trifluoromethanesulfonate;methane;2-methylbut-3-yn-1-ol
• SMILES: C.C.C#CC(C)CO.CC(C#Cc1ccc(F)cc1C1CCCN1c1ccn2ncc([N+](=O)[O-])c2n1)C(=O)O.CC(C#Cc1ccc(F)cc1C1CCCN1c1ccn2ncc([N+](=O)[O-])c2n1)CO.CC(CCc1ccc(F)cc1C1CCCN1c1ccn2ncc(N)c2n1)C(=O)O.CC1CCc2ccc(F)cc2C2CCCN2c2ccn3ncc(c3n2)NC1=O.C[C@@H]1CCc2ccc(F)cc2[C@@H]2CCCN2c2ccn3ncc(c3n2)NC1=O.C[C@@H]1CCc2ccc(F)cc2[C@H]2CCCN2c2ccn3ncc(c3n2)NC1=O.C[C@H]1CCc2ccc(F)cc2[C@@H]2CCCN2c2ccn3ncc(c3n2)NC1=O.C[C@H]1CCc2ccc(F)cc2[C@H]2CCCN2c2ccn3ncc(c3n2)NC1=O.O=[N+]([O-])c1cnn2ccc(N3CCCC3c3cc(F)ccc3OS(=O)(=O)C(F)(F)F)nc12
• InChI: InChI=1S/C21H18FN5O4.C21H20FN5O3.C21H24FN5O2.5C21H22FN5O.C17H13F4N5O5S.C5H8O.2CH4/c1-13(21(28)29)4-5-14-6-7-15(22)11-16(14)17-3-2-9-25(17)19-8-10-26-20(24-19)18(12-23-26)27(30)31;1-14(13-28)4-5-15-6-7-16(22)11-17(15)18-3-2-9-25(18)20-8-10-26-21(24-20)19(12-23-26)27(29)30;1-13(21(28)29)4-5-14-6-7-15(22)11-16(14)18-3-2-9-26(18)19-8-10-27-20(25-19)17(23)12-24-27;5*1-13-4-5-14-6-7-15(22)11-16(14)18-3-2-9-26(18)19-8-10-27-20(25-19)17(12-23-27)24-21(13)28;18-10-3-4-14(31-32(29,30)17(19,20)21)11(8-10)12-2-1-6-24(12)15-5-7-25-16(23-15)13(9-22-25)26(27)28;1-3-5(2)4-6;;/h6-8,10-13,17H,2-3,9H2,1H3,(H,28,29);6-8,10-12,14,18,28H,2-3,9,13H2,1H3;6-8,10-13,18H,2-5,9,23H2,1H3,(H,28,29);5*6-8,10-13,18H,2-5,9H2,1H3,(H,24,28);3-5,7-9,12H,1-2,6H2;1,5-6H,4H2,2H3;2*1H4/t;;;2*13-,18+;2*13-,18-;;;;;/m...1010...../s1
• InChIKey: FJUNTLMZDUXWEB-FPVKMJQNSA-N
• XLogP: 33.25
• TPSA: 760.24 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 55
• Rotatable Bonds: 20
• Heavy Atoms: 270
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3719.06
LogP ≤ 5	33.25
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	55

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-(3-aminopyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]-4-fluorophenyl]-2-methylbutanoic acid;(6S,15R)-9-fluoro-15-methyl-2,17,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;(6S,15S)-9-fluoro-15-methyl-2,17,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;(6R,15R)-9-fluoro-15-methyl-2,17,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;(6R,15S)-9-fluoro-15-methyl-2,17,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;9-fluoro-15-methyl-2,17,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;4-[4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenyl]-2-methylbut-3-ynoic acid;4-[4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenyl]-2-methylbut-3-yn-1-ol;[4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenyl] trifluoromethanesulfonate;methane;2-methylbut-3-yn-1-ol?

The IUPAC name of 4-[2-[1-(3-aminopyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]-4-fluorophenyl]-2-methylbutanoic acid;(6S,15R)-9-fluoro-15-methyl-2,17,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;(6S,15S)-9-fluoro-15-methyl-2,17,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;(6R,15R)-9-fluoro-15-methyl-2,17,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;(6R,15S)-9-fluoro-15-methyl-2,17,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;9-fluoro-15-methyl-2,17,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;4-[4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenyl]-2-methylbut-3-ynoic acid;4-[4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenyl]-2-methylbut-3-yn-1-ol;[4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenyl] trifluoromethanesulfonate;methane;2-methylbut-3-yn-1-ol (CID 158053868) is 4-[2-[1-(3-aminopyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]-4-fluorophenyl]-2-methylbutanoic acid;(6S,15R)-9-fluoro-15-methyl-2,17,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;(6S,15S)-9-fluoro-15-methyl-2,17,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;(6R,15R)-9-fluoro-15-methyl-2,17,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;(6R,15S)-9-fluoro-15-methyl-2,17,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;9-fluoro-15-methyl-2,17,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;4-[4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenyl]-2-methylbut-3-ynoic acid;4-[4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenyl]-2-methylbut-3-yn-1-ol;[4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenyl] trifluoromethanesulfonate;methane;2-methylbut-3-yn-1-ol.

What is the SMILES notation for 4-[2-[1-(3-aminopyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]-4-fluorophenyl]-2-methylbutanoic acid;(6S,15R)-9-fluoro-15-methyl-2,17,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;(6S,15S)-9-fluoro-15-methyl-2,17,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;(6R,15R)-9-fluoro-15-methyl-2,17,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;(6R,15S)-9-fluoro-15-methyl-2,17,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;9-fluoro-15-methyl-2,17,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;4-[4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenyl]-2-methylbut-3-ynoic acid;4-[4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenyl]-2-methylbut-3-yn-1-ol;[4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenyl] trifluoromethanesulfonate;methane;2-methylbut-3-yn-1-ol?

The canonical SMILES for 4-[2-[1-(3-aminopyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]-4-fluorophenyl]-2-methylbutanoic acid;(6S,15R)-9-fluoro-15-methyl-2,17,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;(6S,15S)-9-fluoro-15-methyl-2,17,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;(6R,15R)-9-fluoro-15-methyl-2,17,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;(6R,15S)-9-fluoro-15-methyl-2,17,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;9-fluoro-15-methyl-2,17,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;4-[4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenyl]-2-methylbut-3-ynoic acid;4-[4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenyl]-2-methylbut-3-yn-1-ol;[4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenyl] trifluoromethanesulfonate;methane;2-methylbut-3-yn-1-ol is C.C.C#CC(C)CO.CC(C#Cc1ccc(F)cc1C1CCCN1c1ccn2ncc([N+](=O)[O-])c2n1)C(=O)O.CC(C#Cc1ccc(F)cc1C1CCCN1c1ccn2ncc([N+](=O)[O-])c2n1)CO.CC(CCc1ccc(F)cc1C1CCCN1c1ccn2ncc(N)c2n1)C(=O)O.CC1CCc2ccc(F)cc2C2CCCN2c2ccn3ncc(c3n2)NC1=O.C[C@@H]1CCc2ccc(F)cc2[C@@H]2CCCN2c2ccn3ncc(c3n2)NC1=O.C[C@@H]1CCc2ccc(F)cc2[C@H]2CCCN2c2ccn3ncc(c3n2)NC1=O.C[C@H]1CCc2ccc(F)cc2[C@@H]2CCCN2c2ccn3ncc(c3n2)NC1=O.C[C@H]1CCc2ccc(F)cc2[C@H]2CCCN2c2ccn3ncc(c3n2)NC1=O.O=[N+]([O-])c1cnn2ccc(N3CCCC3c3cc(F)ccc3OS(=O)(=O)C(F)(F)F)nc12.

What is the InChIKey of 4-[2-[1-(3-aminopyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]-4-fluorophenyl]-2-methylbutanoic acid;(6S,15R)-9-fluoro-15-methyl-2,17,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;(6S,15S)-9-fluoro-15-methyl-2,17,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;(6R,15R)-9-fluoro-15-methyl-2,17,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;(6R,15S)-9-fluoro-15-methyl-2,17,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;9-fluoro-15-methyl-2,17,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;4-[4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenyl]-2-methylbut-3-ynoic acid;4-[4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenyl]-2-methylbut-3-yn-1-ol;[4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenyl] trifluoromethanesulfonate;methane;2-methylbut-3-yn-1-ol?

The InChIKey is FJUNTLMZDUXWEB-FPVKMJQNSA-N. The full InChI is InChI=1S/C21H18FN5O4.C21H20FN5O3.C21H24FN5O2.5C21H22FN5O.C17H13F4N5O5S.C5H8O.2CH4/c1-13(21(28)29)4-5-14-6-7-15(22)11-16(14)17-3-2-9-25(17)19-8-10-26-20(24-19)18(12-23-26)27(30)31;1-14(13-28)4-5-15-6-7-16(22)11-17(15)18-3-2-9-25(18)20-8-10-26-21(24-20)19(12-23-26)27(29)30;1-13(21(28)29)4-5-14-6-7-15(22)11-16(14)18-3-2-9-26(18)19-8-10-27-20(25-19)17(23)12-24-27;5*1-13-4-5-14-6-7-15(22)11-16(14)18-3-2-9-26(18)19-8-10-27-20(25-19)17(12-23-27)24-21(13)28;18-10-3-4-14(31-32(29,30)17(19,20)21)11(8-10)12-2-1-6-24(12)15-5-7-25-16(23-15)13(9-22-25)26(27)28;1-3-5(2)4-6;;/h6-8,10-13,17H,2-3,9H2,1H3,(H,28,29);6-8,10-12,14,18,28H,2-3,9,13H2,1H3;6-8,10-13,18H,2-5,9,23H2,1H3,(H,28,29);5*6-8,10-13,18H,2-5,9H2,1H3,(H,24,28);3-5,7-9,12H,1-2,6H2;1,5-6H,4H2,2H3;2*1H4/t;;;2*13-,18+;2*13-,18-;;;;;/m...1010...../s1.

What are the key properties of 4-[2-[1-(3-aminopyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]-4-fluorophenyl]-2-methylbutanoic acid;(6S,15R)-9-fluoro-15-methyl-2,17,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;(6S,15S)-9-fluoro-15-methyl-2,17,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;(6R,15R)-9-fluoro-15-methyl-2,17,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;(6R,15S)-9-fluoro-15-methyl-2,17,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;9-fluoro-15-methyl-2,17,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;4-[4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenyl]-2-methylbut-3-ynoic acid;4-[4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenyl]-2-methylbut-3-yn-1-ol;[4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenyl] trifluoromethanesulfonate;methane;2-methylbut-3-yn-1-ol?

4-[2-[1-(3-aminopyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]-4-fluorophenyl]-2-methylbutanoic acid;(6S,15R)-9-fluoro-15-methyl-2,17,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;(6S,15S)-9-fluoro-15-methyl-2,17,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;(6R,15R)-9-fluoro-15-methyl-2,17,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;(6R,15S)-9-fluoro-15-methyl-2,17,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;9-fluoro-15-methyl-2,17,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;4-[4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenyl]-2-methylbut-3-ynoic acid;4-[4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenyl]-2-methylbut-3-yn-1-ol;[4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenyl] trifluoromethanesulfonate;methane;2-methylbut-3-yn-1-ol has a molecular weight of 3719.06 g/mol, XLogP of 33.25, 20 rotatable bonds, 10 hydrogen bond donors, and 55 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[1-(3-aminopyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]-4-fluorophenyl]-2-methylbutanoic acid;(6S,15R)-9-fluoro-15-methyl-2,17,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;(6S,15S)-9-fluoro-15-methyl-2,17,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;(6R,15R)-9-fluoro-15-methyl-2,17,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;(6R,15S)-9-fluoro-15-methyl-2,17,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;9-fluoro-15-methyl-2,17,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one;4-[4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenyl]-2-methylbut-3-ynoic acid;4-[4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenyl]-2-methylbut-3-yn-1-ol;[4-fluoro-2-[1-(3-nitropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]phenyl] trifluoromethanesulfonate;methane;2-methylbut-3-yn-1-ol is sourced from PubChem (CID 158053868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158053868 — identifiers, structure, computed properties (public domain)

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