(3S)-N-[5-[(5R)-2,2,3,3,4,4,5-heptadeuterio-5-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide;(4S)-2,2,3,3,4,5,5-heptadeuterio-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-hydroxypyrrolidine-1-carboxamide;(3S)-2,2,5,5-tetradeuterio-N-[5-[(2R)-2-deuterio-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide;(3S)-2,2,5,5-tetradeuterio-N-[5-[(2R)-3,3-dideuterio-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide

C₈₄H₈₈F₈N₂₄O₈ — CID 159338287

About (3S)-N-[5-[(5R)-2,2,3,3,4,4,5-heptadeuterio-5-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide;(4S)-2,2,3,3,4,5,5-heptadeuterio-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-hydroxypyrrolidine-1-carboxamide;(3S)-2,2,5,5-tetradeuterio-N-[5-[(2R)-2-deuterio-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide;(3S)-2,2,5,5-tetradeuterio-N-[5-[(2R)-3,3-dideuterio-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide

(3S)-N-[5-[(5R)-2,2,3,3,4,4,5-heptadeuterio-5-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide;(4S)-2,2,3,3,4,5,5-heptadeuterio-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-hydroxypyrrolidine-1-carboxamide;(3S)-2,2,5,5-tetradeuterio-N-[5-[(2R)-2-deuterio-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide;(3S)-2,2,5,5-tetradeuterio-N-[5-[(2R)-3,3-dideuterio-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide (PubChem CID 159338287) has the molecular formula C₈₄H₈₈F₈N₂₄O₈ and a molecular weight of 1738.92 g/mol. Its IUPAC name is (3S)-N-[5-[(5R)-2,2,3,3,4,4,5-heptadeuterio-5-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide;(4S)-2,2,3,3,4,5,5-heptadeuterio-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-hydroxypyrrolidine-1-carboxamide;(3S)-2,2,5,5-tetradeuterio-N-[5-[(2R)-2-deuterio-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide;(3S)-2,2,5,5-tetradeuterio-N-[5-[(2R)-3,3-dideuterio-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[5-[(5R)-2,2,3,3,4,4,5-heptadeuterio-5-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide;(4S)-2,2,3,3,4,5,5-heptadeuterio-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-hydroxypyrrolidine-1-carboxamide;(3S)-2,2,5,5-tetradeuterio-N-[5-[(2R)-2-deuterio-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide;(3S)-2,2,5,5-tetradeuterio-N-[5-[(2R)-3,3-dideuterio-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide
• PubChem CID: 159338287
• Molecular Formula: C₈₄H₈₈F₈N₂₄O₈
• Molecular Weight: 1738.92 g/mol
• Exact Mass: 1737.87
• IUPAC Name: (3S)-N-[5-[(5R)-2,2,3,3,4,4,5-heptadeuterio-5-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide;(4S)-2,2,3,3,4,5,5-heptadeuterio-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-hydroxypyrrolidine-1-carboxamide;(3S)-2,2,5,5-tetradeuterio-N-[5-[(2R)-2-deuterio-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide;(3S)-2,2,5,5-tetradeuterio-N-[5-[(2R)-3,3-dideuterio-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide
• SMILES: [2H]C1([2H])CCN(c2ccn3ncc(NC(=O)N4C([2H])([2H])C[C@H](O)C4([2H])[2H])c3n2)[C@H]1c1cc(F)ccc1F.[2H]C1([2H])C[C@H](O)C([2H])([2H])N1C(=O)Nc1cnn2ccc(N3CCC[C@]3([2H])c3cc(F)ccc3F)nc12.[2H]C1([2H])N(C(=O)Nc2cnn3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nc23)C([2H])([2H])[C@@]([2H])(O)C1([2H])[2H].[2H]C1([2H])N(c2ccn3ncc(NC(=O)N4CC[C@H](O)C4)c3n2)[C@@]([2H])(c2cc(F)ccc2F)C([2H])([2H])C1([2H])[2H]
• InChI: InChI=1S/4C21H22F2N6O2/c4*22-13-3-4-16(23)15(10-13)18-2-1-7-28(18)19-6-9-29-20(26-19)17(11-24-29)25-21(31)27-8-5-14(30)12-27/h4*3-4,6,9-11,14,18,30H,1-2,5,7-8,12H2,(H,25,31)/t4*14-,18+/m0000/s1/i5D2,8D2,12D2,14D;1D2,2D2,7D2,18D;8D2,12D2,18D;2D2,8D2,12D2
• InChIKey: LFUZMIHIKIIZKG-AXNUOXHRSA-N
• XLogP: 11.79
• TPSA: 344.00 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 24
• Rotatable Bonds: 12
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1738.92
LogP ≤ 5	11.79
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[5-[(5R)-2,2,3,3,4,4,5-heptadeuterio-5-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide;(4S)-2,2,3,3,4,5,5-heptadeuterio-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-hydroxypyrrolidine-1-carboxamide;(3S)-2,2,5,5-tetradeuterio-N-[5-[(2R)-2-deuterio-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide;(3S)-2,2,5,5-tetradeuterio-N-[5-[(2R)-3,3-dideuterio-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide?

The IUPAC name of (3S)-N-[5-[(5R)-2,2,3,3,4,4,5-heptadeuterio-5-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide;(4S)-2,2,3,3,4,5,5-heptadeuterio-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-hydroxypyrrolidine-1-carboxamide;(3S)-2,2,5,5-tetradeuterio-N-[5-[(2R)-2-deuterio-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide;(3S)-2,2,5,5-tetradeuterio-N-[5-[(2R)-3,3-dideuterio-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide (CID 159338287) is (3S)-N-[5-[(5R)-2,2,3,3,4,4,5-heptadeuterio-5-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide;(4S)-2,2,3,3,4,5,5-heptadeuterio-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-hydroxypyrrolidine-1-carboxamide;(3S)-2,2,5,5-tetradeuterio-N-[5-[(2R)-2-deuterio-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide;(3S)-2,2,5,5-tetradeuterio-N-[5-[(2R)-3,3-dideuterio-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide.

What is the SMILES notation for (3S)-N-[5-[(5R)-2,2,3,3,4,4,5-heptadeuterio-5-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide;(4S)-2,2,3,3,4,5,5-heptadeuterio-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-hydroxypyrrolidine-1-carboxamide;(3S)-2,2,5,5-tetradeuterio-N-[5-[(2R)-2-deuterio-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide;(3S)-2,2,5,5-tetradeuterio-N-[5-[(2R)-3,3-dideuterio-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide?

The canonical SMILES for (3S)-N-[5-[(5R)-2,2,3,3,4,4,5-heptadeuterio-5-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide;(4S)-2,2,3,3,4,5,5-heptadeuterio-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-hydroxypyrrolidine-1-carboxamide;(3S)-2,2,5,5-tetradeuterio-N-[5-[(2R)-2-deuterio-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide;(3S)-2,2,5,5-tetradeuterio-N-[5-[(2R)-3,3-dideuterio-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide is [2H]C1([2H])CCN(c2ccn3ncc(NC(=O)N4C([2H])([2H])C[C@H](O)C4([2H])[2H])c3n2)[C@H]1c1cc(F)ccc1F.[2H]C1([2H])C[C@H](O)C([2H])([2H])N1C(=O)Nc1cnn2ccc(N3CCC[C@]3([2H])c3cc(F)ccc3F)nc12.[2H]C1([2H])N(C(=O)Nc2cnn3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nc23)C([2H])([2H])[C@@]([2H])(O)C1([2H])[2H].[2H]C1([2H])N(c2ccn3ncc(NC(=O)N4CC[C@H](O)C4)c3n2)[C@@]([2H])(c2cc(F)ccc2F)C([2H])([2H])C1([2H])[2H].

What is the InChIKey of (3S)-N-[5-[(5R)-2,2,3,3,4,4,5-heptadeuterio-5-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide;(4S)-2,2,3,3,4,5,5-heptadeuterio-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-hydroxypyrrolidine-1-carboxamide;(3S)-2,2,5,5-tetradeuterio-N-[5-[(2R)-2-deuterio-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide;(3S)-2,2,5,5-tetradeuterio-N-[5-[(2R)-3,3-dideuterio-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide?

The InChIKey is LFUZMIHIKIIZKG-AXNUOXHRSA-N. The full InChI is InChI=1S/4C21H22F2N6O2/c4*22-13-3-4-16(23)15(10-13)18-2-1-7-28(18)19-6-9-29-20(26-19)17(11-24-29)25-21(31)27-8-5-14(30)12-27/h4*3-4,6,9-11,14,18,30H,1-2,5,7-8,12H2,(H,25,31)/t4*14-,18+/m0000/s1/i5D2,8D2,12D2,14D;1D2,2D2,7D2,18D;8D2,12D2,18D;2D2,8D2,12D2.

What are the key properties of (3S)-N-[5-[(5R)-2,2,3,3,4,4,5-heptadeuterio-5-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide;(4S)-2,2,3,3,4,5,5-heptadeuterio-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-hydroxypyrrolidine-1-carboxamide;(3S)-2,2,5,5-tetradeuterio-N-[5-[(2R)-2-deuterio-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide;(3S)-2,2,5,5-tetradeuterio-N-[5-[(2R)-3,3-dideuterio-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide?

(3S)-N-[5-[(5R)-2,2,3,3,4,4,5-heptadeuterio-5-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide;(4S)-2,2,3,3,4,5,5-heptadeuterio-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-hydroxypyrrolidine-1-carboxamide;(3S)-2,2,5,5-tetradeuterio-N-[5-[(2R)-2-deuterio-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide;(3S)-2,2,5,5-tetradeuterio-N-[5-[(2R)-3,3-dideuterio-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide has a molecular weight of 1738.92 g/mol, XLogP of 11.79, 12 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[5-[(5R)-2,2,3,3,4,4,5-heptadeuterio-5-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide;(4S)-2,2,3,3,4,5,5-heptadeuterio-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-hydroxypyrrolidine-1-carboxamide;(3S)-2,2,5,5-tetradeuterio-N-[5-[(2R)-2-deuterio-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide;(3S)-2,2,5,5-tetradeuterio-N-[5-[(2R)-3,3-dideuterio-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide is sourced from PubChem (CID 159338287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159338287 — identifiers, structure, computed properties (public domain)

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