1-bromo-4-isocyanobenzene;N-[(3S)-1-[1-(4-cyanophenyl)indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]-2,2-difluoropropanamide;2,2-difluoro-N-[(3S)-1-(1H-indazol-5-yl)-5-oxo-2-phenylpyrrolidin-3-yl]propanamide

C54H43BrF4N10O4 — CID 160649827

About 1-bromo-4-isocyanobenzene;N-[(3S)-1-[1-(4-cyanophenyl)indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]-2,2-difluoropropanamide;2,2-difluoro-N-[(3S)-1-(1H-indazol-5-yl)-5-oxo-2-phenylpyrrolidin-3-yl]propanamide

1-bromo-4-isocyanobenzene;N-[(3S)-1-[1-(4-cyanophenyl)indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]-2,2-difluoropropanamide;2,2-difluoro-N-[(3S)-1-(1H-indazol-5-yl)-5-oxo-2-phenylpyrrolidin-3-yl]propanamide (PubChem CID 160649827) has the molecular formula C54H43BrF4N10O4 and a molecular weight of 1051.90 g/mol. Its IUPAC name is 1-bromo-4-isocyanobenzene;N-[(3S)-1-[1-(4-cyanophenyl)indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]-2,2-difluoropropanamide;2,2-difluoro-N-[(3S)-1-(1H-indazol-5-yl)-5-oxo-2-phenylpyrrolidin-3-yl]propanamide.

Molecular Properties

• Compound Name: 1-bromo-4-isocyanobenzene;N-[(3S)-1-[1-(4-cyanophenyl)indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]-2,2-difluoropropanamide;2,2-difluoro-N-[(3S)-1-(1H-indazol-5-yl)-5-oxo-2-phenylpyrrolidin-3-yl]propanamide
• PubChem CID: 160649827
• Molecular Formula: C54H43BrF4N10O4
• Molecular Weight: 1051.90 g/mol
• Exact Mass: 1050.26
• IUPAC Name: 1-bromo-4-isocyanobenzene;N-[(3S)-1-[1-(4-cyanophenyl)indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]-2,2-difluoropropanamide;2,2-difluoro-N-[(3S)-1-(1H-indazol-5-yl)-5-oxo-2-phenylpyrrolidin-3-yl]propanamide
• SMILES: 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-c3ccc(C#N)cc3)c2)C1c1ccccc1.[C-]#[N+]c1ccc(Br)cc1
• InChI: InChI=1S/C27H21F2N5O2.C20H18F2N4O2.C7H4BrN/c1-27(28,29)26(36)32-22-14-24(35)33(25(22)18-5-3-2-4-6-18)21-11-12-23-19(13-21)16-31-34(23)20-9-7-17(15-30)8-10-20;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;1-9-7-4-2-6(8)3-5-7/h2-13,16,22,25H,14H2,1H3,(H,32,36);2-9,11,16,18H,10H2,1H3,(H,23,25)(H,24,28);2-5H/t22-,25?;16-,18?;/m00./s1
• InChIKey: RKGRTJPFDRGYSR-SDNFSCRGSA-N
• XLogP: 10.70
• TPSA: 173.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1051.90
LogP ≤ 5	10.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-isocyanobenzene;N-[(3S)-1-[1-(4-cyanophenyl)indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]-2,2-difluoropropanamide;2,2-difluoro-N-[(3S)-1-(1H-indazol-5-yl)-5-oxo-2-phenylpyrrolidin-3-yl]propanamide?

The IUPAC name of 1-bromo-4-isocyanobenzene;N-[(3S)-1-[1-(4-cyanophenyl)indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]-2,2-difluoropropanamide;2,2-difluoro-N-[(3S)-1-(1H-indazol-5-yl)-5-oxo-2-phenylpyrrolidin-3-yl]propanamide (CID 160649827) is 1-bromo-4-isocyanobenzene;N-[(3S)-1-[1-(4-cyanophenyl)indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]-2,2-difluoropropanamide;2,2-difluoro-N-[(3S)-1-(1H-indazol-5-yl)-5-oxo-2-phenylpyrrolidin-3-yl]propanamide.

What is the SMILES notation for 1-bromo-4-isocyanobenzene;N-[(3S)-1-[1-(4-cyanophenyl)indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]-2,2-difluoropropanamide;2,2-difluoro-N-[(3S)-1-(1H-indazol-5-yl)-5-oxo-2-phenylpyrrolidin-3-yl]propanamide?

The canonical SMILES for 1-bromo-4-isocyanobenzene;N-[(3S)-1-[1-(4-cyanophenyl)indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]-2,2-difluoropropanamide;2,2-difluoro-N-[(3S)-1-(1H-indazol-5-yl)-5-oxo-2-phenylpyrrolidin-3-yl]propanamide 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-c3ccc(C#N)cc3)c2)C1c1ccccc1.[C-]#[N+]c1ccc(Br)cc1.

What is the InChIKey of 1-bromo-4-isocyanobenzene;N-[(3S)-1-[1-(4-cyanophenyl)indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]-2,2-difluoropropanamide;2,2-difluoro-N-[(3S)-1-(1H-indazol-5-yl)-5-oxo-2-phenylpyrrolidin-3-yl]propanamide?

The InChIKey is RKGRTJPFDRGYSR-SDNFSCRGSA-N. The full InChI is InChI=1S/C27H21F2N5O2.C20H18F2N4O2.C7H4BrN/c1-27(28,29)26(36)32-22-14-24(35)33(25(22)18-5-3-2-4-6-18)21-11-12-23-19(13-21)16-31-34(23)20-9-7-17(15-30)8-10-20;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;1-9-7-4-2-6(8)3-5-7/h2-13,16,22,25H,14H2,1H3,(H,32,36);2-9,11,16,18H,10H2,1H3,(H,23,25)(H,24,28);2-5H/t22-,25?;16-,18?;/m00./s1.

What are the key properties of 1-bromo-4-isocyanobenzene;N-[(3S)-1-[1-(4-cyanophenyl)indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]-2,2-difluoropropanamide;2,2-difluoro-N-[(3S)-1-(1H-indazol-5-yl)-5-oxo-2-phenylpyrrolidin-3-yl]propanamide?

1-bromo-4-isocyanobenzene;N-[(3S)-1-[1-(4-cyanophenyl)indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]-2,2-difluoropropanamide;2,2-difluoro-N-[(3S)-1-(1H-indazol-5-yl)-5-oxo-2-phenylpyrrolidin-3-yl]propanamide has a molecular weight of 1051.90 g/mol, XLogP of 10.70, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-bromo-4-isocyanobenzene;N-[(3S)-1-[1-(4-cyanophenyl)indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]-2,2-difluoropropanamide;2,2-difluoro-N-[(3S)-1-(1H-indazol-5-yl)-5-oxo-2-phenylpyrrolidin-3-yl]propanamide is sourced from PubChem (CID 160649827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).