2,2-difluoro-N-[(2R,3S)-1-(1H-indazol-5-yl)-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;(3,4-difluorophenyl)boronic acid;N-[(2R,3S)-1-[1-(3,4-difluorophenyl)indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]-2,2-difluoropropanamide

C52H43BF8N8O6 — CID 158538779

IUPAC2,2-difluoro-N-[(2R,3S)-1-(1H-indazol-5-yl)-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;(3,4-difluorophenyl)boronic acid;N-[(2R,3S)-1-[1-(3,4-difluorophenyl)indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]-2,2-difluoropropanamide
SMILESCC(F)(F)C(=O)N[C@H]1CC(=O)N(c2ccc3[nH]ncc3c2)[C@@H]1c1ccccc1.CC(F)(F)C(=O)N[C@H]1CC(=O)N(c2ccc3c(cnn3-c3ccc(F)c(F)c3)c2)[C@@H]1c1ccccc1.OB(O)c1ccc(F)c(F)c1
InChIInChI=1S/C26H20F4N4O2.C20H18F2N4O2.C6H5BF2O2/c1-26(29,30)25(36)32-21-13-23(35)33(24(21)15-5-3-2-4-6-15)17-8-10-22-16(11-17)14-31-34(22)18-7-9-19(27)20(28)12-18;1-20(21,22)19(28)24-16-10-17(27)26(18(16)12-5-3-2-4-6-12)14-7-8-15-13(9-14)11-23-25-15;8-5-2-1-4(7(10)11)3-6(5)9/h2-12,14,21,24H,13H2,1H3,(H,32,36);2-9,11,16,18H,10H2,1H3,(H,23,25)(H,24,28);1-3,10-11H/t21-,24+;16-,18+;/m00./s1
InChIKeyHOGNRCYXHACRTG-JLHMIGSYSA-N
MW1038.76 g/mol
LogP7.75
Rot. Bonds10

About 2,2-difluoro-N-[(2R,3S)-1-(1H-indazol-5-yl)-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;(3,4-difluorophenyl)boronic acid;N-[(2R,3S)-1-[1-(3,4-difluorophenyl)indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]-2,2-difluoropropanamide

2,2-difluoro-N-[(2R,3S)-1-(1H-indazol-5-yl)-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;(3,4-difluorophenyl)boronic acid;N-[(2R,3S)-1-[1-(3,4-difluorophenyl)indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]-2,2-difluoropropanamide (PubChem CID 158538779) has the molecular formula C52H43BF8N8O6 and a molecular weight of 1038.76 g/mol. Its IUPAC name is 2,2-difluoro-N-[(2R,3S)-1-(1H-indazol-5-yl)-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;(3,4-difluorophenyl)boronic acid;N-[(2R,3S)-1-[1-(3,4-difluorophenyl)indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]-2,2-difluoropropanamide.

Molecular Properties

Compound Name2,2-difluoro-N-[(2R,3S)-1-(1H-indazol-5-yl)-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;(3,4-difluorophenyl)boronic acid;N-[(2R,3S)-1-[1-(3,4-difluorophenyl)indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]-2,2-difluoropropanamide
PubChem CID158538779
Molecular FormulaC52H43BF8N8O6
Molecular Weight1038.76 g/mol
Exact Mass1038.33
IUPAC Name2,2-difluoro-N-[(2R,3S)-1-(1H-indazol-5-yl)-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;(3,4-difluorophenyl)boronic acid;N-[(2R,3S)-1-[1-(3,4-difluorophenyl)indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]-2,2-difluoropropanamide
SMILESCC(F)(F)C(=O)N[C@H]1CC(=O)N(c2ccc3[nH]ncc3c2)[C@@H]1c1ccccc1.CC(F)(F)C(=O)N[C@H]1CC(=O)N(c2ccc3c(cnn3-c3ccc(F)c(F)c3)c2)[C@@H]1c1ccccc1.OB(O)c1ccc(F)c(F)c1
InChIInChI=1S/C26H20F4N4O2.C20H18F2N4O2.C6H5BF2O2/c1-26(29,30)25(36)32-21-13-23(35)33(24(21)15-5-3-2-4-6-15)17-8-10-22-16(11-17)14-31-34(22)18-7-9-19(27)20(28)12-18;1-20(21,22)19(28)24-16-10-17(27)26(18(16)12-5-3-2-4-6-12)14-7-8-15-13(9-14)11-23-25-15;8-5-2-1-4(7(10)11)3-6(5)9/h2-12,14,21,24H,13H2,1H3,(H,32,36);2-9,11,16,18H,10H2,1H3,(H,23,25)(H,24,28);1-3,10-11H/t21-,24+;16-,18+;/m00./s1
InChIKeyHOGNRCYXHACRTG-JLHMIGSYSA-N
XLogP7.75
TPSA185.78 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001038.76
LogP ≤ 57.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2,2-difluoro-N-[(2R,3S)-1-(1H-indazol-5-yl)-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;(3,4-difluorophenyl)boronic acid;N-[(2R,3S)-1-[1-(3,4-difluorophenyl)indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]-2,2-difluoropropanamide with MolForge

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Related Compounds

US12358907, Example 77
CID 154598066
US12358907, Example 120
CID 154598171
US12358907, Example 139b
CID 154598197
US12358907, Example 100
CID 154598259
US12358907, Example 107
CID 154598273
US12358907, Example 139a
CID 154598309
US12358907, Example 96
CID 154598325
US12358907, Example 127
CID 177692243
US12358907, Example 130
CID 177692244
2,2-difluoro-N-[(2R,3S)-1-[1-[(2-fluorophenyl)methyl]indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide
CID 138684489
2,2-difluoro-N-[1-[1-[(2-fluorophenyl)methyl]indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide
CID 138684491
N-[(2R,3S)-2-(4-fluorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
CID 138684499

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-[(2R,3S)-1-(1H-indazol-5-yl)-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;(3,4-difluorophenyl)boronic acid;N-[(2R,3S)-1-[1-(3,4-difluorophenyl)indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]-2,2-difluoropropanamide?
The IUPAC name of 2,2-difluoro-N-[(2R,3S)-1-(1H-indazol-5-yl)-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;(3,4-difluorophenyl)boronic acid;N-[(2R,3S)-1-[1-(3,4-difluorophenyl)indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]-2,2-difluoropropanamide (CID 158538779) is 2,2-difluoro-N-[(2R,3S)-1-(1H-indazol-5-yl)-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;(3,4-difluorophenyl)boronic acid;N-[(2R,3S)-1-[1-(3,4-difluorophenyl)indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]-2,2-difluoropropanamide.
What is the SMILES notation for 2,2-difluoro-N-[(2R,3S)-1-(1H-indazol-5-yl)-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;(3,4-difluorophenyl)boronic acid;N-[(2R,3S)-1-[1-(3,4-difluorophenyl)indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]-2,2-difluoropropanamide?
The canonical SMILES for 2,2-difluoro-N-[(2R,3S)-1-(1H-indazol-5-yl)-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;(3,4-difluorophenyl)boronic acid;N-[(2R,3S)-1-[1-(3,4-difluorophenyl)indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]-2,2-difluoropropanamide is CC(F)(F)C(=O)N[C@H]1CC(=O)N(c2ccc3[nH]ncc3c2)[C@@H]1c1ccccc1.CC(F)(F)C(=O)N[C@H]1CC(=O)N(c2ccc3c(cnn3-c3ccc(F)c(F)c3)c2)[C@@H]1c1ccccc1.OB(O)c1ccc(F)c(F)c1.
What is the InChIKey of 2,2-difluoro-N-[(2R,3S)-1-(1H-indazol-5-yl)-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;(3,4-difluorophenyl)boronic acid;N-[(2R,3S)-1-[1-(3,4-difluorophenyl)indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]-2,2-difluoropropanamide?
The InChIKey is HOGNRCYXHACRTG-JLHMIGSYSA-N. The full InChI is InChI=1S/C26H20F4N4O2.C20H18F2N4O2.C6H5BF2O2/c1-26(29,30)25(36)32-21-13-23(35)33(24(21)15-5-3-2-4-6-15)17-8-10-22-16(11-17)14-31-34(22)18-7-9-19(27)20(28)12-18;1-20(21,22)19(28)24-16-10-17(27)26(18(16)12-5-3-2-4-6-12)14-7-8-15-13(9-14)11-23-25-15;8-5-2-1-4(7(10)11)3-6(5)9/h2-12,14,21,24H,13H2,1H3,(H,32,36);2-9,11,16,18H,10H2,1H3,(H,23,25)(H,24,28);1-3,10-11H/t21-,24+;16-,18+;/m00./s1.
What are the key properties of 2,2-difluoro-N-[(2R,3S)-1-(1H-indazol-5-yl)-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;(3,4-difluorophenyl)boronic acid;N-[(2R,3S)-1-[1-(3,4-difluorophenyl)indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]-2,2-difluoropropanamide?
2,2-difluoro-N-[(2R,3S)-1-(1H-indazol-5-yl)-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;(3,4-difluorophenyl)boronic acid;N-[(2R,3S)-1-[1-(3,4-difluorophenyl)indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]-2,2-difluoropropanamide has a molecular weight of 1038.76 g/mol, XLogP of 7.75, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-[(2R,3S)-1-(1H-indazol-5-yl)-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;(3,4-difluorophenyl)boronic acid;N-[(2R,3S)-1-[1-(3,4-difluorophenyl)indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]-2,2-difluoropropanamide is sourced from PubChem (CID 158538779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).