N-(3-cyano-4-fluorophenyl)-2,4-dimethyl-5-[2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)acetyl]-1-(trideuteriomethyl)pyrrole-3-carboxamide

C20H18F4N4O3 — CID 139533682

About N-(3-cyano-4-fluorophenyl)-2,4-dimethyl-5-[2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)acetyl]-1-(trideuteriomethyl)pyrrole-3-carboxamide

N-(3-cyano-4-fluorophenyl)-2,4-dimethyl-5-[2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)acetyl]-1-(trideuteriomethyl)pyrrole-3-carboxamide (PubChem CID 139533682) has the molecular formula C20H18F4N4O3 and a molecular weight of 441.40 g/mol. Its IUPAC name is N-(3-cyano-4-fluorophenyl)-2,4-dimethyl-5-[2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)acetyl]-1-(trideuteriomethyl)pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: N-(3-cyano-4-fluorophenyl)-2,4-dimethyl-5-[2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)acetyl]-1-(trideuteriomethyl)pyrrole-3-carboxamide
• PubChem CID: 139533682
• Molecular Formula: C20H18F4N4O3
• Molecular Weight: 441.40 g/mol
• Exact Mass: 441.15
• IUPAC Name: N-(3-cyano-4-fluorophenyl)-2,4-dimethyl-5-[2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)acetyl]-1-(trideuteriomethyl)pyrrole-3-carboxamide
• SMILES: [2H]C([2H])([2H])n1c(C)c(C(=O)Nc2ccc(F)c(C#N)c2)c(C)c1C(=O)C(=O)NC(C)C(F)(F)F
• InChI: InChI=1S/C20H18F4N4O3/c1-9-15(18(30)27-13-5-6-14(21)12(7-13)8-25)10(2)28(4)16(9)17(29)19(31)26-11(3)20(22,23)24/h5-7,11H,1-4H3,(H,26,31)(H,27,30)/i4D3
• InChIKey: ZEKBUUAAJKFKCP-GKOSEXJESA-N
• XLogP: 3.15
• TPSA: 103.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.40
LogP ≤ 5	3.15
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 N-(3-cyano-4-fluorophenyl)-2,4-dimethyl-5-[2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)acetyl]-1-(trideuteriomethyl)pyrrole-3-carboxamide?

The IUPAC name of N-(3-cyano-4-fluorophenyl)-2,4-dimethyl-5-[2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)acetyl]-1-(trideuteriomethyl)pyrrole-3-carboxamide (CID 139533682) is N-(3-cyano-4-fluorophenyl)-2,4-dimethyl-5-[2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)acetyl]-1-(trideuteriomethyl)pyrrole-3-carboxamide.

What is the SMILES notation for N-(3-cyano-4-fluorophenyl)-2,4-dimethyl-5-[2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)acetyl]-1-(trideuteriomethyl)pyrrole-3-carboxamide?

The canonical SMILES for N-(3-cyano-4-fluorophenyl)-2,4-dimethyl-5-[2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)acetyl]-1-(trideuteriomethyl)pyrrole-3-carboxamide is [2H]C([2H])([2H])n1c(C)c(C(=O)Nc2ccc(F)c(C#N)c2)c(C)c1C(=O)C(=O)NC(C)C(F)(F)F.

What is the InChIKey of N-(3-cyano-4-fluorophenyl)-2,4-dimethyl-5-[2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)acetyl]-1-(trideuteriomethyl)pyrrole-3-carboxamide?

The InChIKey is ZEKBUUAAJKFKCP-GKOSEXJESA-N. The full InChI is InChI=1S/C20H18F4N4O3/c1-9-15(18(30)27-13-5-6-14(21)12(7-13)8-25)10(2)28(4)16(9)17(29)19(31)26-11(3)20(22,23)24/h5-7,11H,1-4H3,(H,26,31)(H,27,30)/i4D3.

What are the key properties of N-(3-cyano-4-fluorophenyl)-2,4-dimethyl-5-[2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)acetyl]-1-(trideuteriomethyl)pyrrole-3-carboxamide?

N-(3-cyano-4-fluorophenyl)-2,4-dimethyl-5-[2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)acetyl]-1-(trideuteriomethyl)pyrrole-3-carboxamide has a molecular weight of 441.40 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-cyano-4-fluorophenyl)-2,4-dimethyl-5-[2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)acetyl]-1-(trideuteriomethyl)pyrrole-3-carboxamide is sourced from PubChem (CID 139533682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).