(E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide

C31H28F3N5O3 — CID 86763801

About (E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide

(E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide (PubChem CID 86763801) has the molecular formula C31H28F3N5O3 and a molecular weight of 575.59 g/mol. Its IUPAC name is (E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
• PubChem CID: 86763801
• Molecular Formula: C31H28F3N5O3
• Molecular Weight: 575.59 g/mol
• Exact Mass: 575.21
• IUPAC Name: (E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
• SMILES: CC1(C)C2CN(C(=O)c3ccc(-c4cc(C(F)(F)F)c5oc(CNC(=O)/C=C/c6ccc(N)nc6)cc5c4)nc3)CC21
• InChI: InChI=1S/C31H28F3N5O3/c1-30(2)23-15-39(16-24(23)30)29(41)18-5-6-25(36-13-18)19-9-20-10-21(42-28(20)22(11-19)31(32,33)34)14-38-27(40)8-4-17-3-7-26(35)37-12-17/h3-13,23-24H,14-16H2,1-2H3,(H2,35,37)(H,38,40)/b8-4+
• InChIKey: ZPYMPWHJFDMJLJ-XBXARRHUSA-N
• XLogP: 5.55
• TPSA: 114.35 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	575.59
LogP ≤ 5	5.55
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-[5-(6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide?

The IUPAC name of (E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide (CID 86763801) is (E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide.

What is the SMILES notation for (E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide?

The canonical SMILES for (E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide is CC1(C)C2CN(C(=O)c3ccc(-c4cc(C(F)(F)F)c5oc(CNC(=O)/C=C/c6ccc(N)nc6)cc5c4)nc3)CC21.

What is the InChIKey of (E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide?

The InChIKey is ZPYMPWHJFDMJLJ-XBXARRHUSA-N. The full InChI is InChI=1S/C31H28F3N5O3/c1-30(2)23-15-39(16-24(23)30)29(41)18-5-6-25(36-13-18)19-9-20-10-21(42-28(20)22(11-19)31(32,33)34)14-38-27(40)8-4-17-3-7-26(35)37-12-17/h3-13,23-24H,14-16H2,1-2H3,(H2,35,37)(H,38,40)/b8-4+.

What are the key properties of (E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide?

(E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide has a molecular weight of 575.59 g/mol, XLogP of 5.55, 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-[5-(6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 86763801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).