(E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-[hydroxy(morpholin-4-yl)methyl]phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide

C29H27F3N4O4 — CID 139452032

About (E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-[hydroxy(morpholin-4-yl)methyl]phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide

(E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-[hydroxy(morpholin-4-yl)methyl]phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide (PubChem CID 139452032) has the molecular formula C29H27F3N4O4 and a molecular weight of 552.55 g/mol. Its IUPAC name is (E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-[hydroxy(morpholin-4-yl)methyl]phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-[hydroxy(morpholin-4-yl)methyl]phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
• PubChem CID: 139452032
• Molecular Formula: C29H27F3N4O4
• Molecular Weight: 552.55 g/mol
• Exact Mass: 552.20
• IUPAC Name: (E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-[hydroxy(morpholin-4-yl)methyl]phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
• SMILES: Nc1ccc(/C=C/C(=O)NCc2cc3cc(-c4ccc(C(O)N5CCOCC5)cc4)cc(C(F)(F)F)c3o2)cn1
• InChI: InChI=1S/C29H27F3N4O4/c30-29(31,32)24-15-21(19-3-5-20(6-4-19)28(38)36-9-11-39-12-10-36)13-22-14-23(40-27(22)24)17-35-26(37)8-2-18-1-7-25(33)34-16-18/h1-8,13-16,28,38H,9-12,17H2,(H2,33,34)(H,35,37)/b8-2+
• InChIKey: PBZHNPSRSYVLSX-KRXBUXKQSA-N
• XLogP: 4.75
• TPSA: 113.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.55
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-[hydroxy(morpholin-4-yl)methyl]phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide?

The IUPAC name of (E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-[hydroxy(morpholin-4-yl)methyl]phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide (CID 139452032) is (E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-[hydroxy(morpholin-4-yl)methyl]phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide.

What is the SMILES notation for (E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-[hydroxy(morpholin-4-yl)methyl]phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide?

The canonical SMILES for (E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-[hydroxy(morpholin-4-yl)methyl]phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide is Nc1ccc(/C=C/C(=O)NCc2cc3cc(-c4ccc(C(O)N5CCOCC5)cc4)cc(C(F)(F)F)c3o2)cn1.

What is the InChIKey of (E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-[hydroxy(morpholin-4-yl)methyl]phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide?

The InChIKey is PBZHNPSRSYVLSX-KRXBUXKQSA-N. The full InChI is InChI=1S/C29H27F3N4O4/c30-29(31,32)24-15-21(19-3-5-20(6-4-19)28(38)36-9-11-39-12-10-36)13-22-14-23(40-27(22)24)17-35-26(37)8-2-18-1-7-25(33)34-16-18/h1-8,13-16,28,38H,9-12,17H2,(H2,33,34)(H,35,37)/b8-2+.

What are the key properties of (E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-[hydroxy(morpholin-4-yl)methyl]phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide?

(E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-[hydroxy(morpholin-4-yl)methyl]phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide has a molecular weight of 552.55 g/mol, XLogP of 4.75, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-[hydroxy(morpholin-4-yl)methyl]phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 139452032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).