N-(2-amino-2-oxoethyl)-1-prop-2-enyl-4-[2,2,2-trifluoro-1-[4-(4-fluoroanilino)-3-(methyliminomethyl)phenyl]-1-hydroxyethyl]pyrrole-2-carboxamide

C26H25F4N5O3 — CID 89264256

About N-(2-amino-2-oxoethyl)-1-prop-2-enyl-4-[2,2,2-trifluoro-1-[4-(4-fluoroanilino)-3-(methyliminomethyl)phenyl]-1-hydroxyethyl]pyrrole-2-carboxamide

N-(2-amino-2-oxoethyl)-1-prop-2-enyl-4-[2,2,2-trifluoro-1-[4-(4-fluoroanilino)-3-(methyliminomethyl)phenyl]-1-hydroxyethyl]pyrrole-2-carboxamide (PubChem CID 89264256) has the molecular formula C26H25F4N5O3 and a molecular weight of 531.51 g/mol. Its IUPAC name is N-(2-amino-2-oxoethyl)-1-prop-2-enyl-4-[2,2,2-trifluoro-1-[4-(4-fluoroanilino)-3-(methyliminomethyl)phenyl]-1-hydroxyethyl]pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: N-(2-amino-2-oxoethyl)-1-prop-2-enyl-4-[2,2,2-trifluoro-1-[4-(4-fluoroanilino)-3-(methyliminomethyl)phenyl]-1-hydroxyethyl]pyrrole-2-carboxamide
• PubChem CID: 89264256
• Molecular Formula: C26H25F4N5O3
• Molecular Weight: 531.51 g/mol
• Exact Mass: 531.19
• IUPAC Name: N-(2-amino-2-oxoethyl)-1-prop-2-enyl-4-[2,2,2-trifluoro-1-[4-(4-fluoroanilino)-3-(methyliminomethyl)phenyl]-1-hydroxyethyl]pyrrole-2-carboxamide
• SMILES: C=CCn1cc(C(O)(c2ccc(Nc3ccc(F)cc3)c(/C=N/C)c2)C(F)(F)F)cc1C(=O)NCC(N)=O
• InChI: InChI=1S/C26H25F4N5O3/c1-3-10-35-15-18(12-22(35)24(37)33-14-23(31)36)25(38,26(28,29)30)17-4-9-21(16(11-17)13-32-2)34-20-7-5-19(27)6-8-20/h3-9,11-13,15,34,38H,1,10,14H2,2H3,(H2,31,36)(H,33,37)/b32-13+
• InChIKey: CJBFWULZOHWWLI-JJKQSNDFSA-N
• XLogP: 3.62
• TPSA: 121.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.51
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-oxoethyl)-1-prop-2-enyl-4-[2,2,2-trifluoro-1-[4-(4-fluoroanilino)-3-(methyliminomethyl)phenyl]-1-hydroxyethyl]pyrrole-2-carboxamide?

The IUPAC name of N-(2-amino-2-oxoethyl)-1-prop-2-enyl-4-[2,2,2-trifluoro-1-[4-(4-fluoroanilino)-3-(methyliminomethyl)phenyl]-1-hydroxyethyl]pyrrole-2-carboxamide (CID 89264256) is N-(2-amino-2-oxoethyl)-1-prop-2-enyl-4-[2,2,2-trifluoro-1-[4-(4-fluoroanilino)-3-(methyliminomethyl)phenyl]-1-hydroxyethyl]pyrrole-2-carboxamide.

What is the SMILES notation for N-(2-amino-2-oxoethyl)-1-prop-2-enyl-4-[2,2,2-trifluoro-1-[4-(4-fluoroanilino)-3-(methyliminomethyl)phenyl]-1-hydroxyethyl]pyrrole-2-carboxamide?

The canonical SMILES for N-(2-amino-2-oxoethyl)-1-prop-2-enyl-4-[2,2,2-trifluoro-1-[4-(4-fluoroanilino)-3-(methyliminomethyl)phenyl]-1-hydroxyethyl]pyrrole-2-carboxamide is C=CCn1cc(C(O)(c2ccc(Nc3ccc(F)cc3)c(/C=N/C)c2)C(F)(F)F)cc1C(=O)NCC(N)=O.

What is the InChIKey of N-(2-amino-2-oxoethyl)-1-prop-2-enyl-4-[2,2,2-trifluoro-1-[4-(4-fluoroanilino)-3-(methyliminomethyl)phenyl]-1-hydroxyethyl]pyrrole-2-carboxamide?

The InChIKey is CJBFWULZOHWWLI-JJKQSNDFSA-N. The full InChI is InChI=1S/C26H25F4N5O3/c1-3-10-35-15-18(12-22(35)24(37)33-14-23(31)36)25(38,26(28,29)30)17-4-9-21(16(11-17)13-32-2)34-20-7-5-19(27)6-8-20/h3-9,11-13,15,34,38H,1,10,14H2,2H3,(H2,31,36)(H,33,37)/b32-13+.

What are the key properties of N-(2-amino-2-oxoethyl)-1-prop-2-enyl-4-[2,2,2-trifluoro-1-[4-(4-fluoroanilino)-3-(methyliminomethyl)phenyl]-1-hydroxyethyl]pyrrole-2-carboxamide?

N-(2-amino-2-oxoethyl)-1-prop-2-enyl-4-[2,2,2-trifluoro-1-[4-(4-fluoroanilino)-3-(methyliminomethyl)phenyl]-1-hydroxyethyl]pyrrole-2-carboxamide has a molecular weight of 531.51 g/mol, XLogP of 3.62, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-amino-2-oxoethyl)-1-prop-2-enyl-4-[2,2,2-trifluoro-1-[4-(4-fluoroanilino)-3-(methyliminomethyl)phenyl]-1-hydroxyethyl]pyrrole-2-carboxamide is sourced from PubChem (CID 89264256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).