tert-butyl (3S,4R)-3-fluoro-4-hydroxypyrrolidine-1-carboxylate;bis(tert-butyl (3S,4R)-3-fluoro-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate);ethyl 7-[benzyl(methyl)amino]-5-[1-[(4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-[1-[(4S)-4-fluoropyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate

C126H146F5N23O21S2 — CID 157466073

About tert-butyl (3S,4R)-3-fluoro-4-hydroxypyrrolidine-1-carboxylate;bis(tert-butyl (3S,4R)-3-fluoro-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate);ethyl 7-[benzyl(methyl)amino]-5-[1-[(4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-[1-[(4S)-4-fluoropyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate

tert-butyl (3S,4R)-3-fluoro-4-hydroxypyrrolidine-1-carboxylate;bis(tert-butyl (3S,4R)-3-fluoro-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate);ethyl 7-[benzyl(methyl)amino]-5-[1-[(4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-[1-[(4S)-4-fluoropyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 157466073) has the molecular formula C126H146F5N23O21S2 and a molecular weight of 2477.82 g/mol. Its IUPAC name is tert-butyl (3S,4R)-3-fluoro-4-hydroxypyrrolidine-1-carboxylate;bis(tert-butyl (3S,4R)-3-fluoro-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate);ethyl 7-[benzyl(methyl)amino]-5-[1-[(4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-[1-[(4S)-4-fluoropyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S,4R)-3-fluoro-4-hydroxypyrrolidine-1-carboxylate;bis(tert-butyl (3S,4R)-3-fluoro-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate);ethyl 7-[benzyl(methyl)amino]-5-[1-[(4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-[1-[(4S)-4-fluoropyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
• PubChem CID: 157466073
• Molecular Formula: C126H146F5N23O21S2
• Molecular Weight: 2477.82 g/mol
• Exact Mass: 2476.04
• IUPAC Name: tert-butyl (3S,4R)-3-fluoro-4-hydroxypyrrolidine-1-carboxylate;bis(tert-butyl (3S,4R)-3-fluoro-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate);ethyl 7-[benzyl(methyl)amino]-5-[1-[(4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-[1-[(4S)-4-fluoropyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C[C@@H](O)[C@@H](F)C1.CCOC(=O)c1cnn2c(N(C)Cc3ccccc3)cc(-c3c[nH]c4ncccc34)nc12.CCOC(=O)c1cnn2c(N(C)Cc3ccccc3)cc(-c3cn(C4CN(C(=O)OC(C)(C)C)C[C@@H]4F)c4ncccc34)nc12.CCOC(=O)c1cnn2c(N(C)Cc3ccccc3)cc(-c3cn(C4CNC[C@@H]4F)c4ncccc34)nc12.Cc1ccc(S(=O)(=O)O[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2F)cc1.Cc1ccc(S(=O)(=O)O[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2F)cc1
• InChI: InChI=1S/C33H36FN7O4.C28H28FN7O2.C24H22N6O2.2C16H22FNO5S.C9H16FNO3/c1-6-44-31(42)23-16-36-41-28(38(5)17-21-11-8-7-9-12-21)15-26(37-30(23)41)24-18-40(29-22(24)13-10-14-35-29)27-20-39(19-25(27)34)32(43)45-33(2,3)4;1-3-38-28(37)20-13-32-36-25(34(2)16-18-8-5-4-6-9-18)12-23(33-27(20)36)21-17-35(24-15-30-14-22(24)29)26-19(21)10-7-11-31-26;1-3-32-24(31)19-14-27-30-21(29(2)15-16-8-5-4-6-9-16)12-20(28-23(19)30)18-13-26-22-17(18)10-7-11-25-22;2*1-11-5-7-12(8-6-11)24(20,21)23-14-10-18(9-13(14)17)15(19)22-16(2,3)4;1-9(2,3)14-8(13)11-4-6(10)7(12)5-11/h7-16,18,25,27H,6,17,19-20H2,1-5H3;4-13,17,22,24,30H,3,14-16H2,1-2H3;4-14H,3,15H2,1-2H3,(H,25,26);2*5-8,13-14H,9-10H2,1-4H3;6-7,12H,4-5H2,1-3H3/t25-,27?;22-,24?;;2*13-,14+;6-,7+/m00.000/s1
• InChIKey: BUMNATLBRRGSPA-KIPKQYIYSA-N
• XLogP: 20.07
• TPSA: 480.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 39
• Rotatable Bonds: 26
• Heavy Atoms: 177
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2477.82
LogP ≤ 5	20.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-3-fluoro-4-hydroxypyrrolidine-1-carboxylate;bis(tert-butyl (3S,4R)-3-fluoro-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate);ethyl 7-[benzyl(methyl)amino]-5-[1-[(4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-[1-[(4S)-4-fluoropyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate?

The IUPAC name of tert-butyl (3S,4R)-3-fluoro-4-hydroxypyrrolidine-1-carboxylate;bis(tert-butyl (3S,4R)-3-fluoro-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate);ethyl 7-[benzyl(methyl)amino]-5-[1-[(4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-[1-[(4S)-4-fluoropyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 157466073) is tert-butyl (3S,4R)-3-fluoro-4-hydroxypyrrolidine-1-carboxylate;bis(tert-butyl (3S,4R)-3-fluoro-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate);ethyl 7-[benzyl(methyl)amino]-5-[1-[(4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-[1-[(4S)-4-fluoropyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate.

What is the SMILES notation for tert-butyl (3S,4R)-3-fluoro-4-hydroxypyrrolidine-1-carboxylate;bis(tert-butyl (3S,4R)-3-fluoro-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate);ethyl 7-[benzyl(methyl)amino]-5-[1-[(4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-[1-[(4S)-4-fluoropyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate?

The canonical SMILES for tert-butyl (3S,4R)-3-fluoro-4-hydroxypyrrolidine-1-carboxylate;bis(tert-butyl (3S,4R)-3-fluoro-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate);ethyl 7-[benzyl(methyl)amino]-5-[1-[(4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-[1-[(4S)-4-fluoropyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](O)[C@@H](F)C1.CCOC(=O)c1cnn2c(N(C)Cc3ccccc3)cc(-c3c[nH]c4ncccc34)nc12.CCOC(=O)c1cnn2c(N(C)Cc3ccccc3)cc(-c3cn(C4CN(C(=O)OC(C)(C)C)C[C@@H]4F)c4ncccc34)nc12.CCOC(=O)c1cnn2c(N(C)Cc3ccccc3)cc(-c3cn(C4CNC[C@@H]4F)c4ncccc34)nc12.Cc1ccc(S(=O)(=O)O[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2F)cc1.Cc1ccc(S(=O)(=O)O[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2F)cc1.

What is the InChIKey of tert-butyl (3S,4R)-3-fluoro-4-hydroxypyrrolidine-1-carboxylate;bis(tert-butyl (3S,4R)-3-fluoro-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate);ethyl 7-[benzyl(methyl)amino]-5-[1-[(4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-[1-[(4S)-4-fluoropyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate?

The InChIKey is BUMNATLBRRGSPA-KIPKQYIYSA-N. The full InChI is InChI=1S/C33H36FN7O4.C28H28FN7O2.C24H22N6O2.2C16H22FNO5S.C9H16FNO3/c1-6-44-31(42)23-16-36-41-28(38(5)17-21-11-8-7-9-12-21)15-26(37-30(23)41)24-18-40(29-22(24)13-10-14-35-29)27-20-39(19-25(27)34)32(43)45-33(2,3)4;1-3-38-28(37)20-13-32-36-25(34(2)16-18-8-5-4-6-9-18)12-23(33-27(20)36)21-17-35(24-15-30-14-22(24)29)26-19(21)10-7-11-31-26;1-3-32-24(31)19-14-27-30-21(29(2)15-16-8-5-4-6-9-16)12-20(28-23(19)30)18-13-26-22-17(18)10-7-11-25-22;2*1-11-5-7-12(8-6-11)24(20,21)23-14-10-18(9-13(14)17)15(19)22-16(2,3)4;1-9(2,3)14-8(13)11-4-6(10)7(12)5-11/h7-16,18,25,27H,6,17,19-20H2,1-5H3;4-13,17,22,24,30H,3,14-16H2,1-2H3;4-14H,3,15H2,1-2H3,(H,25,26);2*5-8,13-14H,9-10H2,1-4H3;6-7,12H,4-5H2,1-3H3/t25-,27?;22-,24?;;2*13-,14+;6-,7+/m00.000/s1.

What are the key properties of tert-butyl (3S,4R)-3-fluoro-4-hydroxypyrrolidine-1-carboxylate;bis(tert-butyl (3S,4R)-3-fluoro-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate);ethyl 7-[benzyl(methyl)amino]-5-[1-[(4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-[1-[(4S)-4-fluoropyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate?

tert-butyl (3S,4R)-3-fluoro-4-hydroxypyrrolidine-1-carboxylate;bis(tert-butyl (3S,4R)-3-fluoro-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate);ethyl 7-[benzyl(methyl)amino]-5-[1-[(4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-[1-[(4S)-4-fluoropyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 2477.82 g/mol, XLogP of 20.07, 26 rotatable bonds, 3 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S,4R)-3-fluoro-4-hydroxypyrrolidine-1-carboxylate;bis(tert-butyl (3S,4R)-3-fluoro-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate);ethyl 7-[benzyl(methyl)amino]-5-[1-[(4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-[1-[(4S)-4-fluoropyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 157466073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).