(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

IUPAC(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]
InChIInChI=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
InChIKeyLFUZMIHIKIIZKG-AXNUOXHRSA-N
MW1738.92 g/mol
LogP11.79
Rot. Bonds12

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 CID159338287
Molecular FormulaC84H88F8N24O8
Molecular Weight1738.92 g/mol
Exact Mass1737.87
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]
InChIInChI=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
InChIKeyLFUZMIHIKIIZKG-AXNUOXHRSA-N
XLogP11.79
TPSA344.00 Ų
H-Bond Donors8
H-Bond Acceptors24
Rotatable Bonds12
Heavy Atoms124
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001738.92
LogP ≤ 511.79
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1024

Analyze (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 with MolForge

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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).