(Z)-2-amino-N-ethenyl-N-[2-(4-fluorophenyl)-1-(methylamino)propan-2-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide

C26H30FN5O2 — CID 143760338

About (Z)-2-amino-N-ethenyl-N-[2-(4-fluorophenyl)-1-(methylamino)propan-2-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide

(Z)-2-amino-N-ethenyl-N-[2-(4-fluorophenyl)-1-(methylamino)propan-2-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide (PubChem CID 143760338) has the molecular formula C26H30FN5O2 and a molecular weight of 463.56 g/mol. Its IUPAC name is (Z)-2-amino-N-ethenyl-N-[2-(4-fluorophenyl)-1-(methylamino)propan-2-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-amino-N-ethenyl-N-[2-(4-fluorophenyl)-1-(methylamino)propan-2-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide
• PubChem CID: 143760338
• Molecular Formula: C26H30FN5O2
• Molecular Weight: 463.56 g/mol
• Exact Mass: 463.24
• IUPAC Name: (Z)-2-amino-N-ethenyl-N-[2-(4-fluorophenyl)-1-(methylamino)propan-2-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide
• SMILES: C=CN(C(=O)/C(N)=C/c1ccc(-n2cnc(C)c2)c(OC)c1)C(C)(CNC)c1ccc(F)cc1
• InChI: InChI=1S/C26H30FN5O2/c1-6-32(26(3,16-29-4)20-8-10-21(27)11-9-20)25(33)22(28)13-19-7-12-23(24(14-19)34-5)31-15-18(2)30-17-31/h6-15,17,29H,1,16,28H2,2-5H3/b22-13-
• InChIKey: FXGWSFBJMIXFAW-XKZIYDEJSA-N
• XLogP: 3.73
• TPSA: 85.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.56
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-2-amino-N-ethenyl-N-[2-(4-fluorophenyl)-1-(methylamino)propan-2-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide?

The IUPAC name of (Z)-2-amino-N-ethenyl-N-[2-(4-fluorophenyl)-1-(methylamino)propan-2-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide (CID 143760338) is (Z)-2-amino-N-ethenyl-N-[2-(4-fluorophenyl)-1-(methylamino)propan-2-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide.

What is the SMILES notation for (Z)-2-amino-N-ethenyl-N-[2-(4-fluorophenyl)-1-(methylamino)propan-2-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide?

The canonical SMILES for (Z)-2-amino-N-ethenyl-N-[2-(4-fluorophenyl)-1-(methylamino)propan-2-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide is C=CN(C(=O)/C(N)=C/c1ccc(-n2cnc(C)c2)c(OC)c1)C(C)(CNC)c1ccc(F)cc1.

What is the InChIKey of (Z)-2-amino-N-ethenyl-N-[2-(4-fluorophenyl)-1-(methylamino)propan-2-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide?

The InChIKey is FXGWSFBJMIXFAW-XKZIYDEJSA-N. The full InChI is InChI=1S/C26H30FN5O2/c1-6-32(26(3,16-29-4)20-8-10-21(27)11-9-20)25(33)22(28)13-19-7-12-23(24(14-19)34-5)31-15-18(2)30-17-31/h6-15,17,29H,1,16,28H2,2-5H3/b22-13-.

What are the key properties of (Z)-2-amino-N-ethenyl-N-[2-(4-fluorophenyl)-1-(methylamino)propan-2-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide?

(Z)-2-amino-N-ethenyl-N-[2-(4-fluorophenyl)-1-(methylamino)propan-2-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide has a molecular weight of 463.56 g/mol, XLogP of 3.73, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-amino-N-ethenyl-N-[2-(4-fluorophenyl)-1-(methylamino)propan-2-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 143760338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).