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

C26H29F6N5O8 — CID 10197069

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

ethyl 4-ethyl-5-(1H-imidazol-2-ylmethylcarbamoyl)-2-[(4-methoxyanilino)methyl]-1H-pyrrole-3-carboxylate;bis(2,2,2-trifluoroacetic acid) (PubChem CID 10197069) has the molecular formula C26H29F6N5O8 and a molecular weight of 653.53 g/mol. Its IUPAC name is ethyl 4-ethyl-5-(1H-imidazol-2-ylmethylcarbamoyl)-2-[(4-methoxyanilino)methyl]-1H-pyrrole-3-carboxylate;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: ethyl 4-ethyl-5-(1H-imidazol-2-ylmethylcarbamoyl)-2-[(4-methoxyanilino)methyl]-1H-pyrrole-3-carboxylate;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 10197069
• Molecular Formula: C26H29F6N5O8
• Molecular Weight: 653.53 g/mol
• Exact Mass: 653.19
• IUPAC Name: ethyl 4-ethyl-5-(1H-imidazol-2-ylmethylcarbamoyl)-2-[(4-methoxyanilino)methyl]-1H-pyrrole-3-carboxylate;bis(2,2,2-trifluoroacetic acid)
• SMILES: CCOC(=O)c1c(CNc2ccc(OC)cc2)[nH]c(C(=O)NCc2ncc[nH]2)c1CC.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H27N5O4.2C2HF3O2/c1-4-16-19(22(29)31-5-2)17(12-25-14-6-8-15(30-3)9-7-14)27-20(16)21(28)26-13-18-23-10-11-24-18;2*3-2(4,5)1(6)7/h6-11,25,27H,4-5,12-13H2,1-3H3,(H,23,24)(H,26,28);2*(H,6,7)
• InChIKey: RHTFUBOUBCPJJD-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 195.73 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.53
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

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-(1H-imidazol-2-ylmethylcarbamoyl)-2-[(4-methoxyanilino)methyl]-1H-pyrrole-3-carboxylate;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of ethyl 4-ethyl-5-(1H-imidazol-2-ylmethylcarbamoyl)-2-[(4-methoxyanilino)methyl]-1H-pyrrole-3-carboxylate;bis(2,2,2-trifluoroacetic acid) (CID 10197069) is ethyl 4-ethyl-5-(1H-imidazol-2-ylmethylcarbamoyl)-2-[(4-methoxyanilino)methyl]-1H-pyrrole-3-carboxylate;bis(2,2,2-trifluoroacetic acid).

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

The canonical SMILES for ethyl 4-ethyl-5-(1H-imidazol-2-ylmethylcarbamoyl)-2-[(4-methoxyanilino)methyl]-1H-pyrrole-3-carboxylate;bis(2,2,2-trifluoroacetic acid) is CCOC(=O)c1c(CNc2ccc(OC)cc2)[nH]c(C(=O)NCc2ncc[nH]2)c1CC.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

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

The InChIKey is RHTFUBOUBCPJJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O4.2C2HF3O2/c1-4-16-19(22(29)31-5-2)17(12-25-14-6-8-15(30-3)9-7-14)27-20(16)21(28)26-13-18-23-10-11-24-18;2*3-2(4,5)1(6)7/h6-11,25,27H,4-5,12-13H2,1-3H3,(H,23,24)(H,26,28);2*(H,6,7).

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

ethyl 4-ethyl-5-(1H-imidazol-2-ylmethylcarbamoyl)-2-[(4-methoxyanilino)methyl]-1H-pyrrole-3-carboxylate;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 653.53 g/mol, XLogP of 4.29, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-ethyl-5-(1H-imidazol-2-ylmethylcarbamoyl)-2-[(4-methoxyanilino)methyl]-1H-pyrrole-3-carboxylate;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 10197069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).