3-bromo-N-[2-bromo-4-fluoro-6-[[3-methyl-1-(methylamino)-1-oxobutan-2-yl]oxycarbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide

C22H20Br2ClFN6O4 — CID 71512322

About 3-bromo-N-[2-bromo-4-fluoro-6-[[3-methyl-1-(methylamino)-1-oxobutan-2-yl]oxycarbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide

3-bromo-N-[2-bromo-4-fluoro-6-[[3-methyl-1-(methylamino)-1-oxobutan-2-yl]oxycarbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide (PubChem CID 71512322) has the molecular formula C22H20Br2ClFN6O4 and a molecular weight of 646.70 g/mol. Its IUPAC name is 3-bromo-N-[2-bromo-4-fluoro-6-[[3-methyl-1-(methylamino)-1-oxobutan-2-yl]oxycarbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-bromo-N-[2-bromo-4-fluoro-6-[[3-methyl-1-(methylamino)-1-oxobutan-2-yl]oxycarbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
• PubChem CID: 71512322
• Molecular Formula: C22H20Br2ClFN6O4
• Molecular Weight: 646.70 g/mol
• Exact Mass: 643.96
• IUPAC Name: 3-bromo-N-[2-bromo-4-fluoro-6-[[3-methyl-1-(methylamino)-1-oxobutan-2-yl]oxycarbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
• SMILES: CNC(=O)C(ONC(=O)c1cc(F)cc(Br)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl)C(C)C
• InChI: InChI=1S/C22H20Br2ClFN6O4/c1-10(2)18(22(35)27-3)36-31-20(33)12-7-11(26)8-13(23)17(12)29-21(34)15-9-16(24)30-32(15)19-14(25)5-4-6-28-19/h4-10,18H,1-3H3,(H,27,35)(H,29,34)(H,31,33)
• InChIKey: MZWGCZPOIWIVAJ-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 127.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.70
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-bromo-4-fluoro-6-[[3-methyl-1-(methylamino)-1-oxobutan-2-yl]oxycarbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide?

The IUPAC name of 3-bromo-N-[2-bromo-4-fluoro-6-[[3-methyl-1-(methylamino)-1-oxobutan-2-yl]oxycarbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide (CID 71512322) is 3-bromo-N-[2-bromo-4-fluoro-6-[[3-methyl-1-(methylamino)-1-oxobutan-2-yl]oxycarbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide.

What is the SMILES notation for 3-bromo-N-[2-bromo-4-fluoro-6-[[3-methyl-1-(methylamino)-1-oxobutan-2-yl]oxycarbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide?

The canonical SMILES for 3-bromo-N-[2-bromo-4-fluoro-6-[[3-methyl-1-(methylamino)-1-oxobutan-2-yl]oxycarbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide is CNC(=O)C(ONC(=O)c1cc(F)cc(Br)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl)C(C)C.

What is the InChIKey of 3-bromo-N-[2-bromo-4-fluoro-6-[[3-methyl-1-(methylamino)-1-oxobutan-2-yl]oxycarbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide?

The InChIKey is MZWGCZPOIWIVAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Br2ClFN6O4/c1-10(2)18(22(35)27-3)36-31-20(33)12-7-11(26)8-13(23)17(12)29-21(34)15-9-16(24)30-32(15)19-14(25)5-4-6-28-19/h4-10,18H,1-3H3,(H,27,35)(H,29,34)(H,31,33).

What are the key properties of 3-bromo-N-[2-bromo-4-fluoro-6-[[3-methyl-1-(methylamino)-1-oxobutan-2-yl]oxycarbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide?

3-bromo-N-[2-bromo-4-fluoro-6-[[3-methyl-1-(methylamino)-1-oxobutan-2-yl]oxycarbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide has a molecular weight of 646.70 g/mol, XLogP of 4.27, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-N-[2-bromo-4-fluoro-6-[[3-methyl-1-(methylamino)-1-oxobutan-2-yl]oxycarbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide is sourced from PubChem (CID 71512322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).