2,2-difluoro-N-[(3S)-1-[1-[(1-methylpyrazol-3-yl)methyl]indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;2,2-difluoro-N-[(3S)-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;5-iodo-1-[(1-methylpyrazol-3-yl)methyl]indazole;methanamine

C51H54F4IN13O4 — CID 158772501

About 2,2-difluoro-N-[(3S)-1-[1-[(1-methylpyrazol-3-yl)methyl]indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;2,2-difluoro-N-[(3S)-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;5-iodo-1-[(1-methylpyrazol-3-yl)methyl]indazole;methanamine

2,2-difluoro-N-[(3S)-1-[1-[(1-methylpyrazol-3-yl)methyl]indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;2,2-difluoro-N-[(3S)-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;5-iodo-1-[(1-methylpyrazol-3-yl)methyl]indazole;methanamine (PubChem CID 158772501) has the molecular formula C51H54F4IN13O4 and a molecular weight of 1115.98 g/mol. Its IUPAC name is 2,2-difluoro-N-[(3S)-1-[1-[(1-methylpyrazol-3-yl)methyl]indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;2,2-difluoro-N-[(3S)-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;5-iodo-1-[(1-methylpyrazol-3-yl)methyl]indazole;methanamine.

Molecular Properties

• Compound Name: 2,2-difluoro-N-[(3S)-1-[1-[(1-methylpyrazol-3-yl)methyl]indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;2,2-difluoro-N-[(3S)-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;5-iodo-1-[(1-methylpyrazol-3-yl)methyl]indazole;methanamine
• PubChem CID: 158772501
• Molecular Formula: C51H54F4IN13O4
• Molecular Weight: 1115.98 g/mol
• Exact Mass: 1115.34
• IUPAC Name: 2,2-difluoro-N-[(3S)-1-[1-[(1-methylpyrazol-3-yl)methyl]indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;2,2-difluoro-N-[(3S)-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;5-iodo-1-[(1-methylpyrazol-3-yl)methyl]indazole;methanamine
• SMILES: CC(F)(F)C(=O)N[C@H]1CC(=O)NC1c1ccccc1.CN.Cn1ccc(Cn2ncc3cc(I)ccc32)n1.Cn1ccc(Cn2ncc3cc(N4C(=O)C[C@H](NC(=O)C(C)(F)F)C4c4ccccc4)ccc32)n1
• InChI: InChI=1S/C25H24F2N6O2.C13H14F2N2O2.C12H11IN4.CH5N/c1-25(26,27)24(35)29-20-13-22(34)33(23(20)16-6-4-3-5-7-16)19-8-9-21-17(12-19)14-28-32(21)15-18-10-11-31(2)30-18;1-13(14,15)12(19)16-9-7-10(18)17-11(9)8-5-3-2-4-6-8;1-16-5-4-11(15-16)8-17-12-3-2-10(13)6-9(12)7-14-17;1-2/h3-12,14,20,23H,13,15H2,1-2H3,(H,29,35);2-6,9,11H,7H2,1H3,(H,16,19)(H,17,18);2-7H,8H2,1H3;2H2,1H3/t20-,23?;9-,11?;;/m00../s1
• InChIKey: IQAXZHAIROJRFV-AJNQZOICSA-N
• XLogP: 6.82
• TPSA: 204.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1115.98
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-[(3S)-1-[1-[(1-methylpyrazol-3-yl)methyl]indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;2,2-difluoro-N-[(3S)-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;5-iodo-1-[(1-methylpyrazol-3-yl)methyl]indazole;methanamine?

The IUPAC name of 2,2-difluoro-N-[(3S)-1-[1-[(1-methylpyrazol-3-yl)methyl]indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;2,2-difluoro-N-[(3S)-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;5-iodo-1-[(1-methylpyrazol-3-yl)methyl]indazole;methanamine (CID 158772501) is 2,2-difluoro-N-[(3S)-1-[1-[(1-methylpyrazol-3-yl)methyl]indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;2,2-difluoro-N-[(3S)-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;5-iodo-1-[(1-methylpyrazol-3-yl)methyl]indazole;methanamine.

What is the SMILES notation for 2,2-difluoro-N-[(3S)-1-[1-[(1-methylpyrazol-3-yl)methyl]indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;2,2-difluoro-N-[(3S)-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;5-iodo-1-[(1-methylpyrazol-3-yl)methyl]indazole;methanamine?

The canonical SMILES for 2,2-difluoro-N-[(3S)-1-[1-[(1-methylpyrazol-3-yl)methyl]indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;2,2-difluoro-N-[(3S)-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;5-iodo-1-[(1-methylpyrazol-3-yl)methyl]indazole;methanamine is CC(F)(F)C(=O)N[C@H]1CC(=O)NC1c1ccccc1.CN.Cn1ccc(Cn2ncc3cc(I)ccc32)n1.Cn1ccc(Cn2ncc3cc(N4C(=O)C[C@H](NC(=O)C(C)(F)F)C4c4ccccc4)ccc32)n1.

What is the InChIKey of 2,2-difluoro-N-[(3S)-1-[1-[(1-methylpyrazol-3-yl)methyl]indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;2,2-difluoro-N-[(3S)-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;5-iodo-1-[(1-methylpyrazol-3-yl)methyl]indazole;methanamine?

The InChIKey is IQAXZHAIROJRFV-AJNQZOICSA-N. The full InChI is InChI=1S/C25H24F2N6O2.C13H14F2N2O2.C12H11IN4.CH5N/c1-25(26,27)24(35)29-20-13-22(34)33(23(20)16-6-4-3-5-7-16)19-8-9-21-17(12-19)14-28-32(21)15-18-10-11-31(2)30-18;1-13(14,15)12(19)16-9-7-10(18)17-11(9)8-5-3-2-4-6-8;1-16-5-4-11(15-16)8-17-12-3-2-10(13)6-9(12)7-14-17;1-2/h3-12,14,20,23H,13,15H2,1-2H3,(H,29,35);2-6,9,11H,7H2,1H3,(H,16,19)(H,17,18);2-7H,8H2,1H3;2H2,1H3/t20-,23?;9-,11?;;/m00../s1.

What are the key properties of 2,2-difluoro-N-[(3S)-1-[1-[(1-methylpyrazol-3-yl)methyl]indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;2,2-difluoro-N-[(3S)-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;5-iodo-1-[(1-methylpyrazol-3-yl)methyl]indazole;methanamine?

2,2-difluoro-N-[(3S)-1-[1-[(1-methylpyrazol-3-yl)methyl]indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;2,2-difluoro-N-[(3S)-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;5-iodo-1-[(1-methylpyrazol-3-yl)methyl]indazole;methanamine has a molecular weight of 1115.98 g/mol, XLogP of 6.82, 11 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-difluoro-N-[(3S)-1-[1-[(1-methylpyrazol-3-yl)methyl]indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;2,2-difluoro-N-[(3S)-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;5-iodo-1-[(1-methylpyrazol-3-yl)methyl]indazole;methanamine is sourced from PubChem (CID 158772501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).