(3S,4S)-4-aminooxolan-3-ol;7-[benzyl(methyl)amino]-5-[1-[(1R)-2,2-difluorocyclopropyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 7-[benzyl(methyl)amino]-5-[1-[(1S)-2,2-difluorocyclopropyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;bis(ethyl 7-[benzyl(methyl)amino]-5-[1-[(1R)-2,2-difluorocyclopropyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate)

C₁₁₀H₁₀₁F₈N₂₅O₁₀ — CID 158830371

About (3S,4S)-4-aminooxolan-3-ol;7-[benzyl(methyl)amino]-5-[1-[(1R)-2,2-difluorocyclopropyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 7-[benzyl(methyl)amino]-5-[1-[(1S)-2,2-difluorocyclopropyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;bis(ethyl 7-[benzyl(methyl)amino]-5-[1-[(1R)-2,2-difluorocyclopropyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate)

(3S,4S)-4-aminooxolan-3-ol;7-[benzyl(methyl)amino]-5-[1-[(1R)-2,2-difluorocyclopropyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 7-[benzyl(methyl)amino]-5-[1-[(1S)-2,2-difluorocyclopropyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;bis(ethyl 7-[benzyl(methyl)amino]-5-[1-[(1R)-2,2-difluorocyclopropyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate) (PubChem CID 158830371) has the molecular formula C₁₁₀H₁₀₁F₈N₂₅O₁₀ and a molecular weight of 2085.17 g/mol. Its IUPAC name is (3S,4S)-4-aminooxolan-3-ol;7-[benzyl(methyl)amino]-5-[1-[(1R)-2,2-difluorocyclopropyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 7-[benzyl(methyl)amino]-5-[1-[(1S)-2,2-difluorocyclopropyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;bis(ethyl 7-[benzyl(methyl)amino]-5-[1-[(1R)-2,2-difluorocyclopropyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate).

Molecular Properties

• Compound Name: (3S,4S)-4-aminooxolan-3-ol;7-[benzyl(methyl)amino]-5-[1-[(1R)-2,2-difluorocyclopropyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 7-[benzyl(methyl)amino]-5-[1-[(1S)-2,2-difluorocyclopropyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;bis(ethyl 7-[benzyl(methyl)amino]-5-[1-[(1R)-2,2-difluorocyclopropyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate)
• PubChem CID: 158830371
• Molecular Formula: C₁₁₀H₁₀₁F₈N₂₅O₁₀
• Molecular Weight: 2085.17 g/mol
• Exact Mass: 2083.80
• IUPAC Name: (3S,4S)-4-aminooxolan-3-ol;7-[benzyl(methyl)amino]-5-[1-[(1R)-2,2-difluorocyclopropyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 7-[benzyl(methyl)amino]-5-[1-[(1S)-2,2-difluorocyclopropyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;bis(ethyl 7-[benzyl(methyl)amino]-5-[1-[(1R)-2,2-difluorocyclopropyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate)
• SMILES: CCOC(=O)c1cnn2c(N(C)Cc3ccccc3)cc(-c3cn([C@@H]4CC4(F)F)c4ncccc34)nc12.CCOC(=O)c1cnn2c(N(C)Cc3ccccc3)cc(-c3cn([C@@H]4CC4(F)F)c4ncccc34)nc12.CCOC(=O)c1cnn2c(N(C)Cc3ccccc3)cc(-c3cn([C@H]4CC4(F)F)c4ncccc34)nc12.CN(Cc1ccccc1)c1cc(-c2cn([C@@H]3CC3(F)F)c3ncccc23)nc2c(C(=O)O)cnn12.N[C@H]1COC[C@H]1O
• InChI: InChI=1S/3C27H24F2N6O2.C25H20F2N6O2.C4H9NO2/c3*1-3-37-26(36)19-14-31-35-23(33(2)15-17-8-5-4-6-9-17)12-21(32-25(19)35)20-16-34(22-13-27(22,28)29)24-18(20)10-7-11-30-24;1-31(13-15-6-3-2-4-7-15)21-10-19(30-23-17(24(34)35)12-29-33(21)23)18-14-32(20-11-25(20,26)27)22-16(18)8-5-9-28-22;5-3-1-7-2-4(3)6/h3*4-12,14,16,22H,3,13,15H2,1-2H3;2-10,12,14,20H,11,13H2,1H3,(H,34,35);3-4,6H,1-2,5H2/t3*22-;20-;3-,4+/m11010/s1
• InChIKey: IWYSYIHJOWRYHS-KFSPBHCWSA-N
• XLogP: 18.78
• TPSA: 376.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 34
• Rotatable Bonds: 27
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2085.17
LogP ≤ 5	18.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-aminooxolan-3-ol;7-[benzyl(methyl)amino]-5-[1-[(1R)-2,2-difluorocyclopropyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 7-[benzyl(methyl)amino]-5-[1-[(1S)-2,2-difluorocyclopropyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;bis(ethyl 7-[benzyl(methyl)amino]-5-[1-[(1R)-2,2-difluorocyclopropyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate)?

The IUPAC name of (3S,4S)-4-aminooxolan-3-ol;7-[benzyl(methyl)amino]-5-[1-[(1R)-2,2-difluorocyclopropyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 7-[benzyl(methyl)amino]-5-[1-[(1S)-2,2-difluorocyclopropyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;bis(ethyl 7-[benzyl(methyl)amino]-5-[1-[(1R)-2,2-difluorocyclopropyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate) (CID 158830371) is (3S,4S)-4-aminooxolan-3-ol;7-[benzyl(methyl)amino]-5-[1-[(1R)-2,2-difluorocyclopropyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 7-[benzyl(methyl)amino]-5-[1-[(1S)-2,2-difluorocyclopropyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;bis(ethyl 7-[benzyl(methyl)amino]-5-[1-[(1R)-2,2-difluorocyclopropyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate).

What is the SMILES notation for (3S,4S)-4-aminooxolan-3-ol;7-[benzyl(methyl)amino]-5-[1-[(1R)-2,2-difluorocyclopropyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 7-[benzyl(methyl)amino]-5-[1-[(1S)-2,2-difluorocyclopropyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;bis(ethyl 7-[benzyl(methyl)amino]-5-[1-[(1R)-2,2-difluorocyclopropyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate)?

The canonical SMILES for (3S,4S)-4-aminooxolan-3-ol;7-[benzyl(methyl)amino]-5-[1-[(1R)-2,2-difluorocyclopropyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 7-[benzyl(methyl)amino]-5-[1-[(1S)-2,2-difluorocyclopropyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;bis(ethyl 7-[benzyl(methyl)amino]-5-[1-[(1R)-2,2-difluorocyclopropyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate) is CCOC(=O)c1cnn2c(N(C)Cc3ccccc3)cc(-c3cn([C@@H]4CC4(F)F)c4ncccc34)nc12.CCOC(=O)c1cnn2c(N(C)Cc3ccccc3)cc(-c3cn([C@@H]4CC4(F)F)c4ncccc34)nc12.CCOC(=O)c1cnn2c(N(C)Cc3ccccc3)cc(-c3cn([C@H]4CC4(F)F)c4ncccc34)nc12.CN(Cc1ccccc1)c1cc(-c2cn([C@@H]3CC3(F)F)c3ncccc23)nc2c(C(=O)O)cnn12.N[C@H]1COC[C@H]1O.

What is the InChIKey of (3S,4S)-4-aminooxolan-3-ol;7-[benzyl(methyl)amino]-5-[1-[(1R)-2,2-difluorocyclopropyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 7-[benzyl(methyl)amino]-5-[1-[(1S)-2,2-difluorocyclopropyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;bis(ethyl 7-[benzyl(methyl)amino]-5-[1-[(1R)-2,2-difluorocyclopropyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate)?

The InChIKey is IWYSYIHJOWRYHS-KFSPBHCWSA-N. The full InChI is InChI=1S/3C27H24F2N6O2.C25H20F2N6O2.C4H9NO2/c3*1-3-37-26(36)19-14-31-35-23(33(2)15-17-8-5-4-6-9-17)12-21(32-25(19)35)20-16-34(22-13-27(22,28)29)24-18(20)10-7-11-30-24;1-31(13-15-6-3-2-4-7-15)21-10-19(30-23-17(24(34)35)12-29-33(21)23)18-14-32(20-11-25(20,26)27)22-16(18)8-5-9-28-22;5-3-1-7-2-4(3)6/h3*4-12,14,16,22H,3,13,15H2,1-2H3;2-10,12,14,20H,11,13H2,1H3,(H,34,35);3-4,6H,1-2,5H2/t3*22-;20-;3-,4+/m11010/s1.

What are the key properties of (3S,4S)-4-aminooxolan-3-ol;7-[benzyl(methyl)amino]-5-[1-[(1R)-2,2-difluorocyclopropyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 7-[benzyl(methyl)amino]-5-[1-[(1S)-2,2-difluorocyclopropyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;bis(ethyl 7-[benzyl(methyl)amino]-5-[1-[(1R)-2,2-difluorocyclopropyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate)?

(3S,4S)-4-aminooxolan-3-ol;7-[benzyl(methyl)amino]-5-[1-[(1R)-2,2-difluorocyclopropyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 7-[benzyl(methyl)amino]-5-[1-[(1S)-2,2-difluorocyclopropyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;bis(ethyl 7-[benzyl(methyl)amino]-5-[1-[(1R)-2,2-difluorocyclopropyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate) has a molecular weight of 2085.17 g/mol, XLogP of 18.78, 27 rotatable bonds, 3 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-4-aminooxolan-3-ol;7-[benzyl(methyl)amino]-5-[1-[(1R)-2,2-difluorocyclopropyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 7-[benzyl(methyl)amino]-5-[1-[(1S)-2,2-difluorocyclopropyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;bis(ethyl 7-[benzyl(methyl)amino]-5-[1-[(1R)-2,2-difluorocyclopropyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate) is sourced from PubChem (CID 158830371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158830371 — identifiers, structure, computed properties (public domain)

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