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

C48H48F4N12O6 — CID 156856819

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

bis[[(3S)-1-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]carbamoyl]pyrrolidin-3-yl]methyl] (E)-but-2-enedioate (PubChem CID 156856819) has the molecular formula C48H48F4N12O6 and a molecular weight of 964.98 g/mol. Its IUPAC name is bis[[(3S)-1-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]carbamoyl]pyrrolidin-3-yl]methyl] (E)-but-2-enedioate.

Molecular Properties

• Compound Name: bis[[(3S)-1-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]carbamoyl]pyrrolidin-3-yl]methyl] (E)-but-2-enedioate
• PubChem CID: 156856819
• Molecular Formula: C48H48F4N12O6
• Molecular Weight: 964.98 g/mol
• Exact Mass: 964.38
• IUPAC Name: bis[[(3S)-1-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]carbamoyl]pyrrolidin-3-yl]methyl] (E)-but-2-enedioate
• SMILES: O=C(/C=C/C(=O)OC[C@H]1CCN(C(=O)Nc2cnn3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nc23)C1)OC[C@H]1CCN(C(=O)Nc2cnn3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nc23)C1
• InChI: InChI=1S/C48H48F4N12O6/c49-31-5-7-35(51)33(21-31)39-3-1-15-61(39)41-13-19-63-45(57-41)37(23-53-63)55-47(67)59-17-11-29(25-59)27-69-43(65)9-10-44(66)70-28-30-12-18-60(26-30)48(68)56-38-24-54-64-20-14-42(58-46(38)64)62-16-2-4-40(62)34-22-32(50)6-8-36(34)52/h5-10,13-14,19-24,29-30,39-40H,1-4,11-12,15-18,25-28H2,(H,55,67)(H,56,68)/b10-9+/t29-,30-,39+,40+/m0/s1
• InChIKey: ACIPHHCWSBSONP-FNERWZOHSA-N
• XLogP: 7.06
• TPSA: 184.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	964.98
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of bis[[(3S)-1-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]carbamoyl]pyrrolidin-3-yl]methyl] (E)-but-2-enedioate (CID 156856819) is bis[[(3S)-1-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]carbamoyl]pyrrolidin-3-yl]methyl] (E)-but-2-enedioate.

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

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

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

The InChIKey is ACIPHHCWSBSONP-FNERWZOHSA-N. The full InChI is InChI=1S/C48H48F4N12O6/c49-31-5-7-35(51)33(21-31)39-3-1-15-61(39)41-13-19-63-45(57-41)37(23-53-63)55-47(67)59-17-11-29(25-59)27-69-43(65)9-10-44(66)70-28-30-12-18-60(26-30)48(68)56-38-24-54-64-20-14-42(58-46(38)64)62-16-2-4-40(62)34-22-32(50)6-8-36(34)52/h5-10,13-14,19-24,29-30,39-40H,1-4,11-12,15-18,25-28H2,(H,55,67)(H,56,68)/b10-9+/t29-,30-,39+,40+/m0/s1.

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

bis[[(3S)-1-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]carbamoyl]pyrrolidin-3-yl]methyl] (E)-but-2-enedioate has a molecular weight of 964.98 g/mol, XLogP of 7.06, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for bis[[(3S)-1-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]carbamoyl]pyrrolidin-3-yl]methyl] (E)-but-2-enedioate is sourced from PubChem (CID 156856819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).