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

C27H31F6N5O8 — CID 171925546

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

ethyl 4-ethyl-2-[(4-methoxyanilino)methyl]-5-[2-(1H-pyrazol-4-yl)ethylcarbamoyl]-1H-pyrrole-3-carboxylate;bis(2,2,2-trifluoroacetic acid) (PubChem CID 171925546) has the molecular formula C27H31F6N5O8 and a molecular weight of 667.56 g/mol. Its IUPAC name is ethyl 4-ethyl-2-[(4-methoxyanilino)methyl]-5-[2-(1H-pyrazol-4-yl)ethylcarbamoyl]-1H-pyrrole-3-carboxylate;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: ethyl 4-ethyl-2-[(4-methoxyanilino)methyl]-5-[2-(1H-pyrazol-4-yl)ethylcarbamoyl]-1H-pyrrole-3-carboxylate;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 171925546
• Molecular Formula: C27H31F6N5O8
• Molecular Weight: 667.56 g/mol
• Exact Mass: 667.21
• IUPAC Name: ethyl 4-ethyl-2-[(4-methoxyanilino)methyl]-5-[2-(1H-pyrazol-4-yl)ethylcarbamoyl]-1H-pyrrole-3-carboxylate;bis(2,2,2-trifluoroacetic acid)
• SMILES: CCOC(=O)c1c(CNc2ccc(OC)cc2)[nH]c(C(=O)NCCc2cn[nH]c2)c1CC.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H29N5O4.2C2HF3O2/c1-4-18-20(23(30)32-5-2)19(14-25-16-6-8-17(31-3)9-7-16)28-21(18)22(29)24-11-10-15-12-26-27-13-15;2*3-2(4,5)1(6)7/h6-9,12-13,25,28H,4-5,10-11,14H2,1-3H3,(H,24,29)(H,26,27);2*(H,6,7)
• InChIKey: DXIPSOHXYONHHZ-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 195.73 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.56
LogP ≤ 5	4.34
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-2-[(4-methoxyanilino)methyl]-5-[2-(1H-pyrazol-4-yl)ethylcarbamoyl]-1H-pyrrole-3-carboxylate;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of ethyl 4-ethyl-2-[(4-methoxyanilino)methyl]-5-[2-(1H-pyrazol-4-yl)ethylcarbamoyl]-1H-pyrrole-3-carboxylate;bis(2,2,2-trifluoroacetic acid) (CID 171925546) is ethyl 4-ethyl-2-[(4-methoxyanilino)methyl]-5-[2-(1H-pyrazol-4-yl)ethylcarbamoyl]-1H-pyrrole-3-carboxylate;bis(2,2,2-trifluoroacetic acid).

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

The canonical SMILES for ethyl 4-ethyl-2-[(4-methoxyanilino)methyl]-5-[2-(1H-pyrazol-4-yl)ethylcarbamoyl]-1H-pyrrole-3-carboxylate;bis(2,2,2-trifluoroacetic acid) is CCOC(=O)c1c(CNc2ccc(OC)cc2)[nH]c(C(=O)NCCc2cn[nH]c2)c1CC.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

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

The InChIKey is DXIPSOHXYONHHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O4.2C2HF3O2/c1-4-18-20(23(30)32-5-2)19(14-25-16-6-8-17(31-3)9-7-16)28-21(18)22(29)24-11-10-15-12-26-27-13-15;2*3-2(4,5)1(6)7/h6-9,12-13,25,28H,4-5,10-11,14H2,1-3H3,(H,24,29)(H,26,27);2*(H,6,7).

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

ethyl 4-ethyl-2-[(4-methoxyanilino)methyl]-5-[2-(1H-pyrazol-4-yl)ethylcarbamoyl]-1H-pyrrole-3-carboxylate;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 667.56 g/mol, XLogP of 4.34, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-ethyl-2-[(4-methoxyanilino)methyl]-5-[2-(1H-pyrazol-4-yl)ethylcarbamoyl]-1H-pyrrole-3-carboxylate;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 171925546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).