tert-butyl 3-ethyl-5-[(4-methoxyanilino)methyl]-4-[(5-oxopyrrolidin-2-yl)methylcarbamoyl]-1H-pyrrole-2-carboxylate;2,2,2-trifluoroacetic acid

C27H35F3N4O7 — CID 171925575

About tert-butyl 3-ethyl-5-[(4-methoxyanilino)methyl]-4-[(5-oxopyrrolidin-2-yl)methylcarbamoyl]-1H-pyrrole-2-carboxylate;2,2,2-trifluoroacetic acid

tert-butyl 3-ethyl-5-[(4-methoxyanilino)methyl]-4-[(5-oxopyrrolidin-2-yl)methylcarbamoyl]-1H-pyrrole-2-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 171925575) has the molecular formula C27H35F3N4O7 and a molecular weight of 584.59 g/mol. Its IUPAC name is tert-butyl 3-ethyl-5-[(4-methoxyanilino)methyl]-4-[(5-oxopyrrolidin-2-yl)methylcarbamoyl]-1H-pyrrole-2-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: tert-butyl 3-ethyl-5-[(4-methoxyanilino)methyl]-4-[(5-oxopyrrolidin-2-yl)methylcarbamoyl]-1H-pyrrole-2-carboxylate;2,2,2-trifluoroacetic acid
• PubChem CID: 171925575
• Molecular Formula: C27H35F3N4O7
• Molecular Weight: 584.59 g/mol
• Exact Mass: 584.25
• IUPAC Name: tert-butyl 3-ethyl-5-[(4-methoxyanilino)methyl]-4-[(5-oxopyrrolidin-2-yl)methylcarbamoyl]-1H-pyrrole-2-carboxylate;2,2,2-trifluoroacetic acid
• SMILES: CCc1c(C(=O)OC(C)(C)C)[nH]c(CNc2ccc(OC)cc2)c1C(=O)NCC1CCC(=O)N1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H34N4O5.C2HF3O2/c1-6-18-21(23(31)27-13-16-9-12-20(30)28-16)19(29-22(18)24(32)34-25(2,3)4)14-26-15-7-10-17(33-5)11-8-15;3-2(4,5)1(6)7/h7-8,10-11,16,26,29H,6,9,12-14H2,1-5H3,(H,27,31)(H,28,30);(H,6,7)
• InChIKey: YBFNMOOCWJPFOZ-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 158.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.59
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-ethyl-5-[(4-methoxyanilino)methyl]-4-[(5-oxopyrrolidin-2-yl)methylcarbamoyl]-1H-pyrrole-2-carboxylate;2,2,2-trifluoroacetic acid?

The IUPAC name of tert-butyl 3-ethyl-5-[(4-methoxyanilino)methyl]-4-[(5-oxopyrrolidin-2-yl)methylcarbamoyl]-1H-pyrrole-2-carboxylate;2,2,2-trifluoroacetic acid (CID 171925575) is tert-butyl 3-ethyl-5-[(4-methoxyanilino)methyl]-4-[(5-oxopyrrolidin-2-yl)methylcarbamoyl]-1H-pyrrole-2-carboxylate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for tert-butyl 3-ethyl-5-[(4-methoxyanilino)methyl]-4-[(5-oxopyrrolidin-2-yl)methylcarbamoyl]-1H-pyrrole-2-carboxylate;2,2,2-trifluoroacetic acid?

The canonical SMILES for tert-butyl 3-ethyl-5-[(4-methoxyanilino)methyl]-4-[(5-oxopyrrolidin-2-yl)methylcarbamoyl]-1H-pyrrole-2-carboxylate;2,2,2-trifluoroacetic acid is CCc1c(C(=O)OC(C)(C)C)[nH]c(CNc2ccc(OC)cc2)c1C(=O)NCC1CCC(=O)N1.O=C(O)C(F)(F)F.

What is the InChIKey of tert-butyl 3-ethyl-5-[(4-methoxyanilino)methyl]-4-[(5-oxopyrrolidin-2-yl)methylcarbamoyl]-1H-pyrrole-2-carboxylate;2,2,2-trifluoroacetic acid?

The InChIKey is YBFNMOOCWJPFOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O5.C2HF3O2/c1-6-18-21(23(31)27-13-16-9-12-20(30)28-16)19(29-22(18)24(32)34-25(2,3)4)14-26-15-7-10-17(33-5)11-8-15;3-2(4,5)1(6)7/h7-8,10-11,16,26,29H,6,9,12-14H2,1-5H3,(H,27,31)(H,28,30);(H,6,7).

What are the key properties of tert-butyl 3-ethyl-5-[(4-methoxyanilino)methyl]-4-[(5-oxopyrrolidin-2-yl)methylcarbamoyl]-1H-pyrrole-2-carboxylate;2,2,2-trifluoroacetic acid?

tert-butyl 3-ethyl-5-[(4-methoxyanilino)methyl]-4-[(5-oxopyrrolidin-2-yl)methylcarbamoyl]-1H-pyrrole-2-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 584.59 g/mol, XLogP of 3.79, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-ethyl-5-[(4-methoxyanilino)methyl]-4-[(5-oxopyrrolidin-2-yl)methylcarbamoyl]-1H-pyrrole-2-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171925575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).