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

C31H29F3N4O4 — CID 86763794

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

(E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-(2,2-dimethylmorpholine-4-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide (PubChem CID 86763794) has the molecular formula C31H29F3N4O4 and a molecular weight of 578.59 g/mol. Its IUPAC name is (E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-(2,2-dimethylmorpholine-4-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-(2,2-dimethylmorpholine-4-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
• PubChem CID: 86763794
• Molecular Formula: C31H29F3N4O4
• Molecular Weight: 578.59 g/mol
• Exact Mass: 578.21
• IUPAC Name: (E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-(2,2-dimethylmorpholine-4-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
• SMILES: CC1(C)CN(C(=O)c2ccc(-c3cc(C(F)(F)F)c4oc(CNC(=O)/C=C/c5ccc(N)nc5)cc4c3)cc2)CCO1
• InChI: InChI=1S/C31H29F3N4O4/c1-30(2)18-38(11-12-41-30)29(40)21-7-5-20(6-8-21)22-13-23-14-24(42-28(23)25(15-22)31(32,33)34)17-37-27(39)10-4-19-3-9-26(35)36-16-19/h3-10,13-16H,11-12,17-18H2,1-2H3,(H2,35,36)(H,37,39)/b10-4+
• InChIKey: MEDCCOWWIDQSFU-ONNFQVAWSA-N
• XLogP: 5.68
• TPSA: 110.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.59
LogP ≤ 5	5.68
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 (E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-(2,2-dimethylmorpholine-4-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide?

The IUPAC name of (E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-(2,2-dimethylmorpholine-4-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide (CID 86763794) is (E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-(2,2-dimethylmorpholine-4-carbonyl)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-(2,2-dimethylmorpholine-4-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide?

The canonical SMILES for (E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-(2,2-dimethylmorpholine-4-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide is CC1(C)CN(C(=O)c2ccc(-c3cc(C(F)(F)F)c4oc(CNC(=O)/C=C/c5ccc(N)nc5)cc4c3)cc2)CCO1.

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

The InChIKey is MEDCCOWWIDQSFU-ONNFQVAWSA-N. The full InChI is InChI=1S/C31H29F3N4O4/c1-30(2)18-38(11-12-41-30)29(40)21-7-5-20(6-8-21)22-13-23-14-24(42-28(23)25(15-22)31(32,33)34)17-37-27(39)10-4-19-3-9-26(35)36-16-19/h3-10,13-16H,11-12,17-18H2,1-2H3,(H2,35,36)(H,37,39)/b10-4+.

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

(E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-(2,2-dimethylmorpholine-4-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide has a molecular weight of 578.59 g/mol, XLogP of 5.68, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-(2,2-dimethylmorpholine-4-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 86763794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).