4-[2-[(1-ethynyl-3-fluoro-3-methylcyclobutyl)amino]-2-oxoacetyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3,5-trimethylpyrrole-2-carboxamide

C24H22F5N3O3 — CID 157097908

About 4-[2-[(1-ethynyl-3-fluoro-3-methylcyclobutyl)amino]-2-oxoacetyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3,5-trimethylpyrrole-2-carboxamide

4-[2-[(1-ethynyl-3-fluoro-3-methylcyclobutyl)amino]-2-oxoacetyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3,5-trimethylpyrrole-2-carboxamide (PubChem CID 157097908) has the molecular formula C24H22F5N3O3 and a molecular weight of 495.45 g/mol. Its IUPAC name is 4-[2-[(1-ethynyl-3-fluoro-3-methylcyclobutyl)amino]-2-oxoacetyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3,5-trimethylpyrrole-2-carboxamide.

Molecular Properties

• Compound Name: 4-[2-[(1-ethynyl-3-fluoro-3-methylcyclobutyl)amino]-2-oxoacetyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3,5-trimethylpyrrole-2-carboxamide
• PubChem CID: 157097908
• Molecular Formula: C24H22F5N3O3
• Molecular Weight: 495.45 g/mol
• Exact Mass: 495.16
• IUPAC Name: 4-[2-[(1-ethynyl-3-fluoro-3-methylcyclobutyl)amino]-2-oxoacetyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3,5-trimethylpyrrole-2-carboxamide
• SMILES: C#CC1(NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(F)c(C(F)(F)F)c3)n(C)c2C)CC(C)(F)C1
• InChI: InChI=1S/C24H22F5N3O3/c1-6-23(10-22(4,26)11-23)31-21(35)19(33)17-12(2)18(32(5)13(17)3)20(34)30-14-7-8-16(25)15(9-14)24(27,28)29/h1,7-9H,10-11H2,2-5H3,(H,30,34)(H,31,35)
• InChIKey: RVPNEJGZBNPXMU-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 80.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.45
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1-ethynyl-3-fluoro-3-methylcyclobutyl)amino]-2-oxoacetyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3,5-trimethylpyrrole-2-carboxamide?

The IUPAC name of 4-[2-[(1-ethynyl-3-fluoro-3-methylcyclobutyl)amino]-2-oxoacetyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3,5-trimethylpyrrole-2-carboxamide (CID 157097908) is 4-[2-[(1-ethynyl-3-fluoro-3-methylcyclobutyl)amino]-2-oxoacetyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3,5-trimethylpyrrole-2-carboxamide.

What is the SMILES notation for 4-[2-[(1-ethynyl-3-fluoro-3-methylcyclobutyl)amino]-2-oxoacetyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3,5-trimethylpyrrole-2-carboxamide?

The canonical SMILES for 4-[2-[(1-ethynyl-3-fluoro-3-methylcyclobutyl)amino]-2-oxoacetyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3,5-trimethylpyrrole-2-carboxamide is C#CC1(NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(F)c(C(F)(F)F)c3)n(C)c2C)CC(C)(F)C1.

What is the InChIKey of 4-[2-[(1-ethynyl-3-fluoro-3-methylcyclobutyl)amino]-2-oxoacetyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3,5-trimethylpyrrole-2-carboxamide?

The InChIKey is RVPNEJGZBNPXMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F5N3O3/c1-6-23(10-22(4,26)11-23)31-21(35)19(33)17-12(2)18(32(5)13(17)3)20(34)30-14-7-8-16(25)15(9-14)24(27,28)29/h1,7-9H,10-11H2,2-5H3,(H,30,34)(H,31,35).

What are the key properties of 4-[2-[(1-ethynyl-3-fluoro-3-methylcyclobutyl)amino]-2-oxoacetyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3,5-trimethylpyrrole-2-carboxamide?

4-[2-[(1-ethynyl-3-fluoro-3-methylcyclobutyl)amino]-2-oxoacetyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3,5-trimethylpyrrole-2-carboxamide has a molecular weight of 495.45 g/mol, XLogP of 4.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(1-ethynyl-3-fluoro-3-methylcyclobutyl)amino]-2-oxoacetyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3,5-trimethylpyrrole-2-carboxamide is sourced from PubChem (CID 157097908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).