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

C84H88F8N24O8 — CID 159338288

IUPAC(3S)-3-deuterio-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide;(3S)-N-[5-[(2R)-4,4-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-dideuterio-5-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide;(4S)-3,3,4-trideuterio-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-hydroxypyrrolidine-1-carboxamide
SMILES[2H]C1([2H])CC[C@H](c2cc(F)ccc2F)N1c1ccn2ncc(NC(=O)N3CC[C@H](O)C3)c2n1.[2H]C1([2H])CN(C(=O)Nc2cnn3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nc23)C[C@@]1([2H])O.[2H]C1([2H])C[C@H](c2cc(F)ccc2F)N(c2ccn3ncc(NC(=O)N4CC[C@H](O)C4)c3n2)C1.[2H][C@]1(O)CCN(C(=O)Nc2cnn3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nc23)C1
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/i5D2,14D;14D;7D2;1D2
InChIKeyLFUZMIHIKIIZKG-HLRPXGCRSA-N
MW1721.82 g/mol
LogP11.79
Rot. Bonds12

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

(3S)-3-deuterio-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide;(3S)-N-[5-[(2R)-4,4-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-dideuterio-5-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide;(4S)-3,3,4-trideuterio-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-hydroxypyrrolidine-1-carboxamide (PubChem CID 159338288) has the molecular formula C84H88F8N24O8 and a molecular weight of 1721.82 g/mol. Its IUPAC name is (3S)-3-deuterio-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide;(3S)-N-[5-[(2R)-4,4-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-dideuterio-5-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide;(4S)-3,3,4-trideuterio-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-hydroxypyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-3-deuterio-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide;(3S)-N-[5-[(2R)-4,4-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-dideuterio-5-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide;(4S)-3,3,4-trideuterio-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-hydroxypyrrolidine-1-carboxamide
PubChem CID159338288
Molecular FormulaC84H88F8N24O8
Molecular Weight1721.82 g/mol
Exact Mass1720.76
IUPAC Name(3S)-3-deuterio-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide;(3S)-N-[5-[(2R)-4,4-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-dideuterio-5-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide;(4S)-3,3,4-trideuterio-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-hydroxypyrrolidine-1-carboxamide
SMILES[2H]C1([2H])CC[C@H](c2cc(F)ccc2F)N1c1ccn2ncc(NC(=O)N3CC[C@H](O)C3)c2n1.[2H]C1([2H])CN(C(=O)Nc2cnn3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nc23)C[C@@]1([2H])O.[2H]C1([2H])C[C@H](c2cc(F)ccc2F)N(c2ccn3ncc(NC(=O)N4CC[C@H](O)C4)c3n2)C1.[2H][C@]1(O)CCN(C(=O)Nc2cnn3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nc23)C1
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/i5D2,14D;14D;7D2;1D2
InChIKeyLFUZMIHIKIIZKG-HLRPXGCRSA-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 ≤ 5001721.82
LogP ≤ 511.79
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1024

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-deuterio-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide;(3S)-N-[5-[(2R)-4,4-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-dideuterio-5-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide;(4S)-3,3,4-trideuterio-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-hydroxypyrrolidine-1-carboxamide?
The IUPAC name of (3S)-3-deuterio-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide;(3S)-N-[5-[(2R)-4,4-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-dideuterio-5-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide;(4S)-3,3,4-trideuterio-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-hydroxypyrrolidine-1-carboxamide (CID 159338288) is (3S)-3-deuterio-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide;(3S)-N-[5-[(2R)-4,4-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-dideuterio-5-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide;(4S)-3,3,4-trideuterio-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-hydroxypyrrolidine-1-carboxamide.
What is the SMILES notation for (3S)-3-deuterio-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide;(3S)-N-[5-[(2R)-4,4-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-dideuterio-5-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide;(4S)-3,3,4-trideuterio-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-hydroxypyrrolidine-1-carboxamide?
The canonical SMILES for (3S)-3-deuterio-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide;(3S)-N-[5-[(2R)-4,4-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-dideuterio-5-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide;(4S)-3,3,4-trideuterio-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-hydroxypyrrolidine-1-carboxamide is [2H]C1([2H])CC[C@H](c2cc(F)ccc2F)N1c1ccn2ncc(NC(=O)N3CC[C@H](O)C3)c2n1.[2H]C1([2H])CN(C(=O)Nc2cnn3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nc23)C[C@@]1([2H])O.[2H]C1([2H])C[C@H](c2cc(F)ccc2F)N(c2ccn3ncc(NC(=O)N4CC[C@H](O)C4)c3n2)C1.[2H][C@]1(O)CCN(C(=O)Nc2cnn3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nc23)C1.
What is the InChIKey of (3S)-3-deuterio-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide;(3S)-N-[5-[(2R)-4,4-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-dideuterio-5-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide;(4S)-3,3,4-trideuterio-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-hydroxypyrrolidine-1-carboxamide?
The InChIKey is LFUZMIHIKIIZKG-HLRPXGCRSA-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/i5D2,14D;14D;7D2;1D2.
What are the key properties of (3S)-3-deuterio-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide;(3S)-N-[5-[(2R)-4,4-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-dideuterio-5-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide;(4S)-3,3,4-trideuterio-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-hydroxypyrrolidine-1-carboxamide?
(3S)-3-deuterio-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide;(3S)-N-[5-[(2R)-4,4-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-dideuterio-5-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide;(4S)-3,3,4-trideuterio-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-hydroxypyrrolidine-1-carboxamide has a molecular weight of 1721.82 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)-3-deuterio-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide;(3S)-N-[5-[(2R)-4,4-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-dideuterio-5-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide;(4S)-3,3,4-trideuterio-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-hydroxypyrrolidine-1-carboxamide is sourced from PubChem (CID 159338288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).