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

IUPAC4-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
SMILESCOC(=O)/C=C/C(=O)O[C@H]1CCN(C(=O)Nc2cnn3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nc23)C1
InChIInChI=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
InChIKeyFQZYBWPZNPTBNC-WSRXNHEDSA-N
MW540.53 g/mol
LogP3.23
Rot. Bonds6

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 Name4-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 CID156856820
Molecular FormulaC26H26F2N6O5
Molecular Weight540.53 g/mol
Exact Mass540.19
IUPAC Name4-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
SMILESCOC(=O)/C=C/C(=O)O[C@H]1CCN(C(=O)Nc2cnn3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nc23)C1
InChIInChI=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
InChIKeyFQZYBWPZNPTBNC-WSRXNHEDSA-N
XLogP3.23
TPSA118.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.53
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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(S)-N-(6-((R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl)imidazo[1,2-b]pyridazin-3-yl)-3-hydroxypyrrolidine-1-carboxamide
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(3S)-N-[5-[[(1R)-1-(2,5-difluorophenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide
CID 156148737
(3S)-N-[5-[[(1R)-1-(2,5-difluorophenyl)ethyl]-methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide
CID 156148740
5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-N-(2-morpholin-4-ylethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
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US10829492, Example 1
CID 134480271
US10829492, Example 5
CID 134480294

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).