1-[4-[1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethylamino]benzoyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid

C27H29F3N4O4 — CID 178097854

About 1-[4-[1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethylamino]benzoyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid

1-[4-[1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethylamino]benzoyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid (PubChem CID 178097854) has the molecular formula C27H29F3N4O4 and a molecular weight of 530.55 g/mol. Its IUPAC name is 1-[4-[1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethylamino]benzoyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-[1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethylamino]benzoyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid
• PubChem CID: 178097854
• Molecular Formula: C27H29F3N4O4
• Molecular Weight: 530.55 g/mol
• Exact Mass: 530.21
• IUPAC Name: 1-[4-[1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethylamino]benzoyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid
• SMILES: Cc1nc2cc(C(F)(F)F)c(C(C)Nc3ccc(C(=O)N4CC(C(=O)O)C(C(C)C)C4)cc3)cc2c(=O)[nH]1
• InChI: InChI=1S/C27H29F3N4O4/c1-13(2)20-11-34(12-21(20)26(37)38)25(36)16-5-7-17(8-6-16)31-14(3)18-9-19-23(10-22(18)27(28,29)30)32-15(4)33-24(19)35/h5-10,13-14,20-21,31H,11-12H2,1-4H3,(H,37,38)(H,32,33,35)
• InChIKey: DMLUFVIMQGXWDU-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 115.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.55
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethylamino]benzoyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid?

The IUPAC name of 1-[4-[1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethylamino]benzoyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid (CID 178097854) is 1-[4-[1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethylamino]benzoyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid.

What is the SMILES notation for 1-[4-[1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethylamino]benzoyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid?

The canonical SMILES for 1-[4-[1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethylamino]benzoyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid is Cc1nc2cc(C(F)(F)F)c(C(C)Nc3ccc(C(=O)N4CC(C(=O)O)C(C(C)C)C4)cc3)cc2c(=O)[nH]1.

What is the InChIKey of 1-[4-[1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethylamino]benzoyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid?

The InChIKey is DMLUFVIMQGXWDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N4O4/c1-13(2)20-11-34(12-21(20)26(37)38)25(36)16-5-7-17(8-6-16)31-14(3)18-9-19-23(10-22(18)27(28,29)30)32-15(4)33-24(19)35/h5-10,13-14,20-21,31H,11-12H2,1-4H3,(H,37,38)(H,32,33,35).

What are the key properties of 1-[4-[1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethylamino]benzoyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid?

1-[4-[1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethylamino]benzoyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid has a molecular weight of 530.55 g/mol, XLogP of 4.85, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethylamino]benzoyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 178097854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).