[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-[[(3S)-3-hydroxypyrrolidine-1-carbonyl]amino]pyrazolo[1,5-a]pyrimidin-2-yl] hydrogen sulfate

C21H22F2N6O6S — CID 129214671

About [5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-[[(3S)-3-hydroxypyrrolidine-1-carbonyl]amino]pyrazolo[1,5-a]pyrimidin-2-yl] hydrogen sulfate

[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-[[(3S)-3-hydroxypyrrolidine-1-carbonyl]amino]pyrazolo[1,5-a]pyrimidin-2-yl] hydrogen sulfate (PubChem CID 129214671) has the molecular formula C21H22F2N6O6S and a molecular weight of 524.51 g/mol. Its IUPAC name is [5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-[[(3S)-3-hydroxypyrrolidine-1-carbonyl]amino]pyrazolo[1,5-a]pyrimidin-2-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-[[(3S)-3-hydroxypyrrolidine-1-carbonyl]amino]pyrazolo[1,5-a]pyrimidin-2-yl] hydrogen sulfate
• PubChem CID: 129214671
• Molecular Formula: C21H22F2N6O6S
• Molecular Weight: 524.51 g/mol
• Exact Mass: 524.13
• IUPAC Name: [5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-[[(3S)-3-hydroxypyrrolidine-1-carbonyl]amino]pyrazolo[1,5-a]pyrimidin-2-yl] hydrogen sulfate
• SMILES: O=C(Nc1c(OS(=O)(=O)O)nn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12)N1CC[C@H](O)C1
• InChI: InChI=1S/C21H22F2N6O6S/c22-12-3-4-15(23)14(10-12)16-2-1-7-28(16)17-6-9-29-19(24-17)18(20(26-29)35-36(32,33)34)25-21(31)27-8-5-13(30)11-27/h3-4,6,9-10,13,16,30H,1-2,5,7-8,11H2,(H,25,31)(H,32,33,34)/t13-,16+/m0/s1
• InChIKey: WMDQNVDCDGMNCH-XJKSGUPXSA-N
• XLogP: 2.13
• TPSA: 149.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.51
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-[[(3S)-3-hydroxypyrrolidine-1-carbonyl]amino]pyrazolo[1,5-a]pyrimidin-2-yl] hydrogen sulfate?

The IUPAC name of [5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-[[(3S)-3-hydroxypyrrolidine-1-carbonyl]amino]pyrazolo[1,5-a]pyrimidin-2-yl] hydrogen sulfate (CID 129214671) is [5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-[[(3S)-3-hydroxypyrrolidine-1-carbonyl]amino]pyrazolo[1,5-a]pyrimidin-2-yl] hydrogen sulfate.

What is the SMILES notation for [5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-[[(3S)-3-hydroxypyrrolidine-1-carbonyl]amino]pyrazolo[1,5-a]pyrimidin-2-yl] hydrogen sulfate?

The canonical SMILES for [5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-[[(3S)-3-hydroxypyrrolidine-1-carbonyl]amino]pyrazolo[1,5-a]pyrimidin-2-yl] hydrogen sulfate is O=C(Nc1c(OS(=O)(=O)O)nn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12)N1CC[C@H](O)C1.

What is the InChIKey of [5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-[[(3S)-3-hydroxypyrrolidine-1-carbonyl]amino]pyrazolo[1,5-a]pyrimidin-2-yl] hydrogen sulfate?

The InChIKey is WMDQNVDCDGMNCH-XJKSGUPXSA-N. The full InChI is InChI=1S/C21H22F2N6O6S/c22-12-3-4-15(23)14(10-12)16-2-1-7-28(16)17-6-9-29-19(24-17)18(20(26-29)35-36(32,33)34)25-21(31)27-8-5-13(30)11-27/h3-4,6,9-10,13,16,30H,1-2,5,7-8,11H2,(H,25,31)(H,32,33,34)/t13-,16+/m0/s1.

What are the key properties of [5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-[[(3S)-3-hydroxypyrrolidine-1-carbonyl]amino]pyrazolo[1,5-a]pyrimidin-2-yl] hydrogen sulfate?

[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-[[(3S)-3-hydroxypyrrolidine-1-carbonyl]amino]pyrazolo[1,5-a]pyrimidin-2-yl] hydrogen sulfate has a molecular weight of 524.51 g/mol, XLogP of 2.13, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-[[(3S)-3-hydroxypyrrolidine-1-carbonyl]amino]pyrazolo[1,5-a]pyrimidin-2-yl] hydrogen sulfate is sourced from PubChem (CID 129214671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).