2-O-tert-butyl 4-O-(pyridin-2-ylmethyl) 3-ethyl-5-[(4-methoxyanilino)methyl]-1H-pyrrole-2,4-dicarboxylate;bis(2,2,2-trifluoroacetic acid)

C30H33F6N3O9 — CID 171928980

About 2-O-tert-butyl 4-O-(pyridin-2-ylmethyl) 3-ethyl-5-[(4-methoxyanilino)methyl]-1H-pyrrole-2,4-dicarboxylate;bis(2,2,2-trifluoroacetic acid)

2-O-tert-butyl 4-O-(pyridin-2-ylmethyl) 3-ethyl-5-[(4-methoxyanilino)methyl]-1H-pyrrole-2,4-dicarboxylate;bis(2,2,2-trifluoroacetic acid) (PubChem CID 171928980) has the molecular formula C30H33F6N3O9 and a molecular weight of 693.59 g/mol. Its IUPAC name is 2-O-tert-butyl 4-O-(pyridin-2-ylmethyl) 3-ethyl-5-[(4-methoxyanilino)methyl]-1H-pyrrole-2,4-dicarboxylate;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-O-tert-butyl 4-O-(pyridin-2-ylmethyl) 3-ethyl-5-[(4-methoxyanilino)methyl]-1H-pyrrole-2,4-dicarboxylate;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 171928980
• Molecular Formula: C30H33F6N3O9
• Molecular Weight: 693.59 g/mol
• Exact Mass: 693.21
• IUPAC Name: 2-O-tert-butyl 4-O-(pyridin-2-ylmethyl) 3-ethyl-5-[(4-methoxyanilino)methyl]-1H-pyrrole-2,4-dicarboxylate;bis(2,2,2-trifluoroacetic acid)
• SMILES: CCc1c(C(=O)OC(C)(C)C)[nH]c(CNc2ccc(OC)cc2)c1C(=O)OCc1ccccn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H31N3O5.2C2HF3O2/c1-6-20-22(24(30)33-16-18-9-7-8-14-27-18)21(29-23(20)25(31)34-26(2,3)4)15-28-17-10-12-19(32-5)13-11-17;2*3-2(4,5)1(6)7/h7-14,28-29H,6,15-16H2,1-5H3;2*(H,6,7)
• InChIKey: AJPWKXAHMVNSNH-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 177.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.59
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 4-O-(pyridin-2-ylmethyl) 3-ethyl-5-[(4-methoxyanilino)methyl]-1H-pyrrole-2,4-dicarboxylate;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-O-tert-butyl 4-O-(pyridin-2-ylmethyl) 3-ethyl-5-[(4-methoxyanilino)methyl]-1H-pyrrole-2,4-dicarboxylate;bis(2,2,2-trifluoroacetic acid) (CID 171928980) is 2-O-tert-butyl 4-O-(pyridin-2-ylmethyl) 3-ethyl-5-[(4-methoxyanilino)methyl]-1H-pyrrole-2,4-dicarboxylate;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-O-tert-butyl 4-O-(pyridin-2-ylmethyl) 3-ethyl-5-[(4-methoxyanilino)methyl]-1H-pyrrole-2,4-dicarboxylate;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-O-tert-butyl 4-O-(pyridin-2-ylmethyl) 3-ethyl-5-[(4-methoxyanilino)methyl]-1H-pyrrole-2,4-dicarboxylate;bis(2,2,2-trifluoroacetic acid) is CCc1c(C(=O)OC(C)(C)C)[nH]c(CNc2ccc(OC)cc2)c1C(=O)OCc1ccccn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 2-O-tert-butyl 4-O-(pyridin-2-ylmethyl) 3-ethyl-5-[(4-methoxyanilino)methyl]-1H-pyrrole-2,4-dicarboxylate;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is AJPWKXAHMVNSNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O5.2C2HF3O2/c1-6-20-22(24(30)33-16-18-9-7-8-14-27-18)21(29-23(20)25(31)34-26(2,3)4)15-28-17-10-12-19(32-5)13-11-17;2*3-2(4,5)1(6)7/h7-14,28-29H,6,15-16H2,1-5H3;2*(H,6,7).

What are the key properties of 2-O-tert-butyl 4-O-(pyridin-2-ylmethyl) 3-ethyl-5-[(4-methoxyanilino)methyl]-1H-pyrrole-2,4-dicarboxylate;bis(2,2,2-trifluoroacetic acid)?

2-O-tert-butyl 4-O-(pyridin-2-ylmethyl) 3-ethyl-5-[(4-methoxyanilino)methyl]-1H-pyrrole-2,4-dicarboxylate;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 693.59 g/mol, XLogP of 6.17, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-O-tert-butyl 4-O-(pyridin-2-ylmethyl) 3-ethyl-5-[(4-methoxyanilino)methyl]-1H-pyrrole-2,4-dicarboxylate;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 171928980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).