4-O-[(3S)-1-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]carbamoyl]pyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate

C₂₆H₂₆F₂N₆O₅ — CID 156856820

About 4-O-[(3S)-1-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]carbamoyl]pyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate

4-O-[(3S)-1-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]carbamoyl]pyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate (PubChem CID 156856820) has the molecular formula C₂₆H₂₆F₂N₆O₅ and a molecular weight of 540.53 g/mol. Its IUPAC name is 4-O-[(3S)-1-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]carbamoyl]pyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate.

Molecular Properties

• Compound Name: 4-O-[(3S)-1-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]carbamoyl]pyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate
• PubChem CID: 156856820
• Molecular Formula: C₂₆H₂₆F₂N₆O₅
• Molecular Weight: 540.53 g/mol
• Exact Mass: 540.19
• IUPAC Name: 4-O-[(3S)-1-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]carbamoyl]pyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate
• SMILES: COC(=O)/C=C/C(=O)O[C@H]1CCN(C(=O)Nc2cnn3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nc23)C1
• InChI: InChI=1S/C26H26F2N6O5/c1-38-23(35)6-7-24(36)39-17-8-11-32(15-17)26(37)30-20-14-29-34-12-9-22(31-25(20)34)33-10-2-3-21(33)18-13-16(27)4-5-19(18)28/h4-7,9,12-14,17,21H,2-3,8,10-11,15H2,1H3,(H,30,37)/b7-6+/t17-,21+/m0/s1
• InChIKey: FQZYBWPZNPTBNC-WSRXNHEDSA-N
• XLogP: 3.23
• TPSA: 118.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.53
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-O-[(3S)-1-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]carbamoyl]pyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate?

The IUPAC name of 4-O-[(3S)-1-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]carbamoyl]pyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate (CID 156856820) is 4-O-[(3S)-1-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]carbamoyl]pyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate.

What is the SMILES notation for 4-O-[(3S)-1-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]carbamoyl]pyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate?

The canonical SMILES for 4-O-[(3S)-1-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]carbamoyl]pyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate is COC(=O)/C=C/C(=O)O[C@H]1CCN(C(=O)Nc2cnn3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nc23)C1.

What is the InChIKey of 4-O-[(3S)-1-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]carbamoyl]pyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate?

The InChIKey is FQZYBWPZNPTBNC-WSRXNHEDSA-N. The full InChI is InChI=1S/C26H26F2N6O5/c1-38-23(35)6-7-24(36)39-17-8-11-32(15-17)26(37)30-20-14-29-34-12-9-22(31-25(20)34)33-10-2-3-21(33)18-13-16(27)4-5-19(18)28/h4-7,9,12-14,17,21H,2-3,8,10-11,15H2,1H3,(H,30,37)/b7-6+/t17-,21+/m0/s1.

What are the key properties of 4-O-[(3S)-1-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]carbamoyl]pyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate?

4-O-[(3S)-1-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]carbamoyl]pyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate has a molecular weight of 540.53 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[(3S)-1-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]carbamoyl]pyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate is sourced from PubChem (CID 156856820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156856820 — identifiers, structure, computed properties (public domain)

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