2,2-difluoro-N-[(3S)-1-(1H-indazol-5-yl)-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;2,2-difluoro-N-[(3S)-1-[1-(6-methoxy-3-pyridinyl)indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;(6-methoxy-3-pyridinyl)boronic acid

C52H49BF4N10O8 — CID 158070608

IUPAC2,2-difluoro-N-[(3S)-1-(1H-indazol-5-yl)-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;2,2-difluoro-N-[(3S)-1-[1-(6-methoxy-3-pyridinyl)indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;(6-methoxy-3-pyridinyl)boronic acid
SMILESCC(F)(F)C(=O)N[C@H]1CC(=O)N(c2ccc3[nH]ncc3c2)C1c1ccccc1.COc1ccc(-n2ncc3cc(N4C(=O)C[C@H](NC(=O)C(C)(F)F)C4c4ccccc4)ccc32)cn1.COc1ccc(B(O)O)cn1
InChIInChI=1S/C26H23F2N5O3.C20H18F2N4O2.C6H8BNO3/c1-26(27,28)25(35)31-20-13-23(34)32(24(20)16-6-4-3-5-7-16)18-8-10-21-17(12-18)14-30-33(21)19-9-11-22(36-2)29-15-19;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;1-11-6-3-2-5(4-8-6)7(9)10/h3-12,14-15,20,24H,13H2,1-2H3,(H,31,35);2-9,11,16,18H,10H2,1H3,(H,23,25)(H,24,28);2-4,9-10H,1H3/t20-,24?;16-,18?;/m00./s1
InChIKeyFLTUZZKJUFPDHW-ONQVGSITSA-N
MW1028.83 g/mol
LogP6.00
Rot. Bonds12

About 2,2-difluoro-N-[(3S)-1-(1H-indazol-5-yl)-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;2,2-difluoro-N-[(3S)-1-[1-(6-methoxy-3-pyridinyl)indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;(6-methoxy-3-pyridinyl)boronic acid

2,2-difluoro-N-[(3S)-1-(1H-indazol-5-yl)-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;2,2-difluoro-N-[(3S)-1-[1-(6-methoxy-3-pyridinyl)indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;(6-methoxy-3-pyridinyl)boronic acid (PubChem CID 158070608) has the molecular formula C52H49BF4N10O8 and a molecular weight of 1028.83 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)-1-[1-(6-methoxy-3-pyridinyl)indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;(6-methoxy-3-pyridinyl)boronic 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)-1-[1-(6-methoxy-3-pyridinyl)indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;(6-methoxy-3-pyridinyl)boronic acid
PubChem CID158070608
Molecular FormulaC52H49BF4N10O8
Molecular Weight1028.83 g/mol
Exact Mass1028.38
IUPAC Name2,2-difluoro-N-[(3S)-1-(1H-indazol-5-yl)-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;2,2-difluoro-N-[(3S)-1-[1-(6-methoxy-3-pyridinyl)indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;(6-methoxy-3-pyridinyl)boronic acid
SMILESCC(F)(F)C(=O)N[C@H]1CC(=O)N(c2ccc3[nH]ncc3c2)C1c1ccccc1.COc1ccc(-n2ncc3cc(N4C(=O)C[C@H](NC(=O)C(C)(F)F)C4c4ccccc4)ccc32)cn1.COc1ccc(B(O)O)cn1
InChIInChI=1S/C26H23F2N5O3.C20H18F2N4O2.C6H8BNO3/c1-26(27,28)25(35)31-20-13-23(34)32(24(20)16-6-4-3-5-7-16)18-8-10-21-17(12-18)14-30-33(21)19-9-11-22(36-2)29-15-19;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;1-11-6-3-2-5(4-8-6)7(9)10/h3-12,14-15,20,24H,13H2,1-2H3,(H,31,35);2-9,11,16,18H,10H2,1H3,(H,23,25)(H,24,28);2-4,9-10H,1H3/t20-,24?;16-,18?;/m00./s1
InChIKeyFLTUZZKJUFPDHW-ONQVGSITSA-N
XLogP6.00
TPSA230.02 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001028.83
LogP ≤ 56.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

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)-1-[1-(6-methoxy-3-pyridinyl)indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;(6-methoxy-3-pyridinyl)boronic acid with MolForge

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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)-1-[1-(6-methoxy-3-pyridinyl)indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;(6-methoxy-3-pyridinyl)boronic 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)-1-[1-(6-methoxy-3-pyridinyl)indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;(6-methoxy-3-pyridinyl)boronic acid (CID 158070608) is 2,2-difluoro-N-[(3S)-1-(1H-indazol-5-yl)-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;2,2-difluoro-N-[(3S)-1-[1-(6-methoxy-3-pyridinyl)indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;(6-methoxy-3-pyridinyl)boronic 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)-1-[1-(6-methoxy-3-pyridinyl)indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;(6-methoxy-3-pyridinyl)boronic 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)-1-[1-(6-methoxy-3-pyridinyl)indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;(6-methoxy-3-pyridinyl)boronic acid is CC(F)(F)C(=O)N[C@H]1CC(=O)N(c2ccc3[nH]ncc3c2)C1c1ccccc1.COc1ccc(-n2ncc3cc(N4C(=O)C[C@H](NC(=O)C(C)(F)F)C4c4ccccc4)ccc32)cn1.COc1ccc(B(O)O)cn1.
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)-1-[1-(6-methoxy-3-pyridinyl)indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;(6-methoxy-3-pyridinyl)boronic acid?
The InChIKey is FLTUZZKJUFPDHW-ONQVGSITSA-N. The full InChI is InChI=1S/C26H23F2N5O3.C20H18F2N4O2.C6H8BNO3/c1-26(27,28)25(35)31-20-13-23(34)32(24(20)16-6-4-3-5-7-16)18-8-10-21-17(12-18)14-30-33(21)19-9-11-22(36-2)29-15-19;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;1-11-6-3-2-5(4-8-6)7(9)10/h3-12,14-15,20,24H,13H2,1-2H3,(H,31,35);2-9,11,16,18H,10H2,1H3,(H,23,25)(H,24,28);2-4,9-10H,1H3/t20-,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)-1-[1-(6-methoxy-3-pyridinyl)indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;(6-methoxy-3-pyridinyl)boronic acid?
2,2-difluoro-N-[(3S)-1-(1H-indazol-5-yl)-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;2,2-difluoro-N-[(3S)-1-[1-(6-methoxy-3-pyridinyl)indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;(6-methoxy-3-pyridinyl)boronic acid has a molecular weight of 1028.83 g/mol, XLogP of 6.00, 12 rotatable bonds, 5 hydrogen bond donors, and 13 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)-1-[1-(6-methoxy-3-pyridinyl)indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;(6-methoxy-3-pyridinyl)boronic acid is sourced from PubChem (CID 158070608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).