methyl (3S)-1-[4-[[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethyl]amino]benzoyl]pyrrolidine-3-carboxylate

C25H25F3N4O4 — CID 178097626

About methyl (3S)-1-[4-[[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethyl]amino]benzoyl]pyrrolidine-3-carboxylate

methyl (3S)-1-[4-[[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethyl]amino]benzoyl]pyrrolidine-3-carboxylate (PubChem CID 178097626) has the molecular formula C25H25F3N4O4 and a molecular weight of 502.49 g/mol. Its IUPAC name is methyl (3S)-1-[4-[[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethyl]amino]benzoyl]pyrrolidine-3-carboxylate.

Molecular Properties

• Compound Name: methyl (3S)-1-[4-[[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethyl]amino]benzoyl]pyrrolidine-3-carboxylate
• PubChem CID: 178097626
• Molecular Formula: C25H25F3N4O4
• Molecular Weight: 502.49 g/mol
• Exact Mass: 502.18
• IUPAC Name: methyl (3S)-1-[4-[[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethyl]amino]benzoyl]pyrrolidine-3-carboxylate
• SMILES: COC(=O)[C@H]1CCN(C(=O)c2ccc(N[C@@H](C)c3cc4c(=O)[nH]c(C)nc4cc3C(F)(F)F)cc2)C1
• InChI: InChI=1S/C25H25F3N4O4/c1-13(18-10-19-21(11-20(18)25(26,27)28)30-14(2)31-22(19)33)29-17-6-4-15(5-7-17)23(34)32-9-8-16(12-32)24(35)36-3/h4-7,10-11,13,16,29H,8-9,12H2,1-3H3,(H,30,31,33)/t13-,16-/m0/s1
• InChIKey: YARQXUVYSQMSRA-BBRMVZONSA-N
• XLogP: 4.06
• TPSA: 104.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.49
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-1-[4-[[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethyl]amino]benzoyl]pyrrolidine-3-carboxylate?

The IUPAC name of methyl (3S)-1-[4-[[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethyl]amino]benzoyl]pyrrolidine-3-carboxylate (CID 178097626) is methyl (3S)-1-[4-[[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethyl]amino]benzoyl]pyrrolidine-3-carboxylate.

What is the SMILES notation for methyl (3S)-1-[4-[[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethyl]amino]benzoyl]pyrrolidine-3-carboxylate?

The canonical SMILES for methyl (3S)-1-[4-[[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethyl]amino]benzoyl]pyrrolidine-3-carboxylate is COC(=O)[C@H]1CCN(C(=O)c2ccc(N[C@@H](C)c3cc4c(=O)[nH]c(C)nc4cc3C(F)(F)F)cc2)C1.

What is the InChIKey of methyl (3S)-1-[4-[[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethyl]amino]benzoyl]pyrrolidine-3-carboxylate?

The InChIKey is YARQXUVYSQMSRA-BBRMVZONSA-N. The full InChI is InChI=1S/C25H25F3N4O4/c1-13(18-10-19-21(11-20(18)25(26,27)28)30-14(2)31-22(19)33)29-17-6-4-15(5-7-17)23(34)32-9-8-16(12-32)24(35)36-3/h4-7,10-11,13,16,29H,8-9,12H2,1-3H3,(H,30,31,33)/t13-,16-/m0/s1.

What are the key properties of methyl (3S)-1-[4-[[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethyl]amino]benzoyl]pyrrolidine-3-carboxylate?

methyl (3S)-1-[4-[[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethyl]amino]benzoyl]pyrrolidine-3-carboxylate has a molecular weight of 502.49 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-1-[4-[[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethyl]amino]benzoyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 178097626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).