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

C27H29F4N3O6 — CID 10120592

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

ethyl 4-ethyl-5-[(3-fluorophenyl)methylcarbamoyl]-2-[(4-methoxyanilino)methyl]-1H-pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 10120592) has the molecular formula C27H29F4N3O6 and a molecular weight of 567.54 g/mol. Its IUPAC name is ethyl 4-ethyl-5-[(3-fluorophenyl)methylcarbamoyl]-2-[(4-methoxyanilino)methyl]-1H-pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: ethyl 4-ethyl-5-[(3-fluorophenyl)methylcarbamoyl]-2-[(4-methoxyanilino)methyl]-1H-pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
• PubChem CID: 10120592
• Molecular Formula: C27H29F4N3O6
• Molecular Weight: 567.54 g/mol
• Exact Mass: 567.20
• IUPAC Name: ethyl 4-ethyl-5-[(3-fluorophenyl)methylcarbamoyl]-2-[(4-methoxyanilino)methyl]-1H-pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
• SMILES: CCOC(=O)c1c(CNc2ccc(OC)cc2)[nH]c(C(=O)NCc2cccc(F)c2)c1CC.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H28FN3O4.C2HF3O2/c1-4-20-22(25(31)33-5-2)21(15-27-18-9-11-19(32-3)12-10-18)29-23(20)24(30)28-14-16-7-6-8-17(26)13-16;3-2(4,5)1(6)7/h6-13,27,29H,4-5,14-15H2,1-3H3,(H,28,30);(H,6,7)
• InChIKey: ULLSOMSULURIMH-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 129.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.54
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl 4-ethyl-5-[(3-fluorophenyl)methylcarbamoyl]-2-[(4-methoxyanilino)methyl]-1H-pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid (CID 10120592) is ethyl 4-ethyl-5-[(3-fluorophenyl)methylcarbamoyl]-2-[(4-methoxyanilino)methyl]-1H-pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for ethyl 4-ethyl-5-[(3-fluorophenyl)methylcarbamoyl]-2-[(4-methoxyanilino)methyl]-1H-pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid is CCOC(=O)c1c(CNc2ccc(OC)cc2)[nH]c(C(=O)NCc2cccc(F)c2)c1CC.O=C(O)C(F)(F)F.

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

The InChIKey is ULLSOMSULURIMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O4.C2HF3O2/c1-4-20-22(25(31)33-5-2)21(15-27-18-9-11-19(32-3)12-10-18)29-23(20)24(30)28-14-16-7-6-8-17(26)13-16;3-2(4,5)1(6)7/h6-13,27,29H,4-5,14-15H2,1-3H3,(H,28,30);(H,6,7).

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

ethyl 4-ethyl-5-[(3-fluorophenyl)methylcarbamoyl]-2-[(4-methoxyanilino)methyl]-1H-pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 567.54 g/mol, XLogP of 5.08, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-ethyl-5-[(3-fluorophenyl)methylcarbamoyl]-2-[(4-methoxyanilino)methyl]-1H-pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 10120592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).