2,2-difluoro-N-[(3S)-1-(1H-indazol-5-yl)-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;2,2-difluoro-N-[(3S)-5-oxo-2-phenyl-1-(1-phenylindazol-5-yl)pyrrolidin-3-yl]propanamide;phenylboronic acid

C52H47BF4N8O6 — CID 158582990

IUPAC2,2-difluoro-N-[(3S)-1-(1H-indazol-5-yl)-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;2,2-difluoro-N-[(3S)-5-oxo-2-phenyl-1-(1-phenylindazol-5-yl)pyrrolidin-3-yl]propanamide;phenylboronic acid
SMILESCC(F)(F)C(=O)N[C@H]1CC(=O)N(c2ccc3[nH]ncc3c2)C1c1ccccc1.CC(F)(F)C(=O)N[C@H]1CC(=O)N(c2ccc3c(cnn3-c3ccccc3)c2)C1c1ccccc1.OB(O)c1ccccc1
InChIInChI=1S/C26H22F2N4O2.C20H18F2N4O2.C6H7BO2/c1-26(27,28)25(34)30-21-15-23(33)31(24(21)17-8-4-2-5-9-17)20-12-13-22-18(14-20)16-29-32(22)19-10-6-3-7-11-19;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;8-7(9)6-4-2-1-3-5-6/h2-14,16,21,24H,15H2,1H3,(H,30,34);2-9,11,16,18H,10H2,1H3,(H,23,25)(H,24,28);1-5,8-9H/t21-,24?;16-,18?;/m00./s1
InChIKeyHTMCPGQLXRFDBO-ZCLXWCMPSA-N
MW966.80 g/mol
LogP7.19
Rot. Bonds10

About 2,2-difluoro-N-[(3S)-1-(1H-indazol-5-yl)-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;2,2-difluoro-N-[(3S)-5-oxo-2-phenyl-1-(1-phenylindazol-5-yl)pyrrolidin-3-yl]propanamide;phenylboronic acid

2,2-difluoro-N-[(3S)-1-(1H-indazol-5-yl)-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;2,2-difluoro-N-[(3S)-5-oxo-2-phenyl-1-(1-phenylindazol-5-yl)pyrrolidin-3-yl]propanamide;phenylboronic acid (PubChem CID 158582990) has the molecular formula C52H47BF4N8O6 and a molecular weight of 966.80 g/mol. Its IUPAC name is 2,2-difluoro-N-[(3S)-1-(1H-indazol-5-yl)-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;2,2-difluoro-N-[(3S)-5-oxo-2-phenyl-1-(1-phenylindazol-5-yl)pyrrolidin-3-yl]propanamide;phenylboronic acid.

Molecular Properties

Compound Name2,2-difluoro-N-[(3S)-1-(1H-indazol-5-yl)-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;2,2-difluoro-N-[(3S)-5-oxo-2-phenyl-1-(1-phenylindazol-5-yl)pyrrolidin-3-yl]propanamide;phenylboronic acid
PubChem CID158582990
Molecular FormulaC52H47BF4N8O6
Molecular Weight966.80 g/mol
Exact Mass966.36
IUPAC Name2,2-difluoro-N-[(3S)-1-(1H-indazol-5-yl)-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;2,2-difluoro-N-[(3S)-5-oxo-2-phenyl-1-(1-phenylindazol-5-yl)pyrrolidin-3-yl]propanamide;phenylboronic acid
SMILESCC(F)(F)C(=O)N[C@H]1CC(=O)N(c2ccc3[nH]ncc3c2)C1c1ccccc1.CC(F)(F)C(=O)N[C@H]1CC(=O)N(c2ccc3c(cnn3-c3ccccc3)c2)C1c1ccccc1.OB(O)c1ccccc1
InChIInChI=1S/C26H22F2N4O2.C20H18F2N4O2.C6H7BO2/c1-26(27,28)25(34)30-21-15-23(33)31(24(21)17-8-4-2-5-9-17)20-12-13-22-18(14-20)16-29-32(22)19-10-6-3-7-11-19;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;8-7(9)6-4-2-1-3-5-6/h2-14,16,21,24H,15H2,1H3,(H,30,34);2-9,11,16,18H,10H2,1H3,(H,23,25)(H,24,28);1-5,8-9H/t21-,24?;16-,18?;/m00./s1
InChIKeyHTMCPGQLXRFDBO-ZCLXWCMPSA-N
XLogP7.19
TPSA185.78 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500966.80
LogP ≤ 57.19
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-[(3S)-1-(1H-indazol-5-yl)-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;2,2-difluoro-N-[(3S)-5-oxo-2-phenyl-1-(1-phenylindazol-5-yl)pyrrolidin-3-yl]propanamide;phenylboronic acid with MolForge

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Related Compounds

US12358907, Example 139b
CID 154598197
US12358907, Example 100
CID 154598259
US12358907, Example 107
CID 154598273
US12358907, Example 139a
CID 154598309
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
N-[2-(4-fluorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
CID 138684503
N-[(2R,3S)-1-[1-(4,4-difluorocyclohexyl)indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]-2,2-difluoropropanamide
CID 138684506
N-[1-[1-(4,4-difluorocyclohexyl)indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]-2,2-difluoropropanamide
CID 138684509
2,2-difluoro-N-[(2R,3S)-2-(4-fluorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]propanamide
CID 138684512
2,2-difluoro-N-[(2R,3S)-5-oxo-2-phenyl-1-(1-phenylindazol-5-yl)pyrrolidin-3-yl]propanamide
CID 138684513

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-[(3S)-1-(1H-indazol-5-yl)-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;2,2-difluoro-N-[(3S)-5-oxo-2-phenyl-1-(1-phenylindazol-5-yl)pyrrolidin-3-yl]propanamide;phenylboronic acid?
The IUPAC name of 2,2-difluoro-N-[(3S)-1-(1H-indazol-5-yl)-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;2,2-difluoro-N-[(3S)-5-oxo-2-phenyl-1-(1-phenylindazol-5-yl)pyrrolidin-3-yl]propanamide;phenylboronic acid (CID 158582990) is 2,2-difluoro-N-[(3S)-1-(1H-indazol-5-yl)-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;2,2-difluoro-N-[(3S)-5-oxo-2-phenyl-1-(1-phenylindazol-5-yl)pyrrolidin-3-yl]propanamide;phenylboronic acid.
What is the SMILES notation for 2,2-difluoro-N-[(3S)-1-(1H-indazol-5-yl)-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;2,2-difluoro-N-[(3S)-5-oxo-2-phenyl-1-(1-phenylindazol-5-yl)pyrrolidin-3-yl]propanamide;phenylboronic acid?
The canonical SMILES for 2,2-difluoro-N-[(3S)-1-(1H-indazol-5-yl)-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;2,2-difluoro-N-[(3S)-5-oxo-2-phenyl-1-(1-phenylindazol-5-yl)pyrrolidin-3-yl]propanamide;phenylboronic acid is CC(F)(F)C(=O)N[C@H]1CC(=O)N(c2ccc3[nH]ncc3c2)C1c1ccccc1.CC(F)(F)C(=O)N[C@H]1CC(=O)N(c2ccc3c(cnn3-c3ccccc3)c2)C1c1ccccc1.OB(O)c1ccccc1.
What is the InChIKey of 2,2-difluoro-N-[(3S)-1-(1H-indazol-5-yl)-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;2,2-difluoro-N-[(3S)-5-oxo-2-phenyl-1-(1-phenylindazol-5-yl)pyrrolidin-3-yl]propanamide;phenylboronic acid?
The InChIKey is HTMCPGQLXRFDBO-ZCLXWCMPSA-N. The full InChI is InChI=1S/C26H22F2N4O2.C20H18F2N4O2.C6H7BO2/c1-26(27,28)25(34)30-21-15-23(33)31(24(21)17-8-4-2-5-9-17)20-12-13-22-18(14-20)16-29-32(22)19-10-6-3-7-11-19;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;8-7(9)6-4-2-1-3-5-6/h2-14,16,21,24H,15H2,1H3,(H,30,34);2-9,11,16,18H,10H2,1H3,(H,23,25)(H,24,28);1-5,8-9H/t21-,24?;16-,18?;/m00./s1.
What are the key properties of 2,2-difluoro-N-[(3S)-1-(1H-indazol-5-yl)-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;2,2-difluoro-N-[(3S)-5-oxo-2-phenyl-1-(1-phenylindazol-5-yl)pyrrolidin-3-yl]propanamide;phenylboronic acid?
2,2-difluoro-N-[(3S)-1-(1H-indazol-5-yl)-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;2,2-difluoro-N-[(3S)-5-oxo-2-phenyl-1-(1-phenylindazol-5-yl)pyrrolidin-3-yl]propanamide;phenylboronic acid has a molecular weight of 966.80 g/mol, XLogP of 7.19, 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-[(3S)-1-(1H-indazol-5-yl)-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;2,2-difluoro-N-[(3S)-5-oxo-2-phenyl-1-(1-phenylindazol-5-yl)pyrrolidin-3-yl]propanamide;phenylboronic acid is sourced from PubChem (CID 158582990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).