3-bromo-N-(3-cyano-4-fluorophenyl)-1-methyl-4-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrole-2-carboxamide

C18H13BrF4N4O3 — CID 90467617

About 3-bromo-N-(3-cyano-4-fluorophenyl)-1-methyl-4-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrole-2-carboxamide

3-bromo-N-(3-cyano-4-fluorophenyl)-1-methyl-4-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrole-2-carboxamide (PubChem CID 90467617) has the molecular formula C18H13BrF4N4O3 and a molecular weight of 489.22 g/mol. Its IUPAC name is 3-bromo-N-(3-cyano-4-fluorophenyl)-1-methyl-4-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: 3-bromo-N-(3-cyano-4-fluorophenyl)-1-methyl-4-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrole-2-carboxamide
• PubChem CID: 90467617
• Molecular Formula: C18H13BrF4N4O3
• Molecular Weight: 489.22 g/mol
• Exact Mass: 488.01
• IUPAC Name: 3-bromo-N-(3-cyano-4-fluorophenyl)-1-methyl-4-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrole-2-carboxamide
• SMILES: C[C@@H](NC(=O)C(=O)c1cn(C)c(C(=O)Nc2ccc(F)c(C#N)c2)c1Br)C(F)(F)F
• InChI: InChI=1S/C18H13BrF4N4O3/c1-8(18(21,22)23)25-17(30)15(28)11-7-27(2)14(13(11)19)16(29)26-10-3-4-12(20)9(5-10)6-24/h3-5,7-8H,1-2H3,(H,25,30)(H,26,29)/t8-/m1/s1
• InChIKey: DXIAOJJDRVUAJG-MRVPVSSYSA-N
• XLogP: 3.30
• TPSA: 103.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.22
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(3-cyano-4-fluorophenyl)-1-methyl-4-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrole-2-carboxamide?

The IUPAC name of 3-bromo-N-(3-cyano-4-fluorophenyl)-1-methyl-4-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrole-2-carboxamide (CID 90467617) is 3-bromo-N-(3-cyano-4-fluorophenyl)-1-methyl-4-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrole-2-carboxamide.

What is the SMILES notation for 3-bromo-N-(3-cyano-4-fluorophenyl)-1-methyl-4-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrole-2-carboxamide?

The canonical SMILES for 3-bromo-N-(3-cyano-4-fluorophenyl)-1-methyl-4-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrole-2-carboxamide is C[C@@H](NC(=O)C(=O)c1cn(C)c(C(=O)Nc2ccc(F)c(C#N)c2)c1Br)C(F)(F)F.

What is the InChIKey of 3-bromo-N-(3-cyano-4-fluorophenyl)-1-methyl-4-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrole-2-carboxamide?

The InChIKey is DXIAOJJDRVUAJG-MRVPVSSYSA-N. The full InChI is InChI=1S/C18H13BrF4N4O3/c1-8(18(21,22)23)25-17(30)15(28)11-7-27(2)14(13(11)19)16(29)26-10-3-4-12(20)9(5-10)6-24/h3-5,7-8H,1-2H3,(H,25,30)(H,26,29)/t8-/m1/s1.

What are the key properties of 3-bromo-N-(3-cyano-4-fluorophenyl)-1-methyl-4-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrole-2-carboxamide?

3-bromo-N-(3-cyano-4-fluorophenyl)-1-methyl-4-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrole-2-carboxamide has a molecular weight of 489.22 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-N-(3-cyano-4-fluorophenyl)-1-methyl-4-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrole-2-carboxamide is sourced from PubChem (CID 90467617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).