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

C31H30F3N5O3 — CID 86764237

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

(E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-(2,2-dimethylpiperazine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide (PubChem CID 86764237) has the molecular formula C31H30F3N5O3 and a molecular weight of 577.61 g/mol. Its IUPAC name is (E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-(2,2-dimethylpiperazine-1-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-dimethylpiperazine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
• PubChem CID: 86764237
• Molecular Formula: C31H30F3N5O3
• Molecular Weight: 577.61 g/mol
• Exact Mass: 577.23
• IUPAC Name: (E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-(2,2-dimethylpiperazine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
• SMILES: CC1(C)CNCCN1C(=O)c1ccc(-c2cc(C(F)(F)F)c3oc(CNC(=O)/C=C/c4ccc(N)nc4)cc3c2)cc1
• InChI: InChI=1S/C31H30F3N5O3/c1-30(2)18-36-11-12-39(30)29(41)21-7-5-20(6-8-21)22-13-23-14-24(42-28(23)25(15-22)31(32,33)34)17-38-27(40)10-4-19-3-9-26(35)37-16-19/h3-10,13-16,36H,11-12,17-18H2,1-2H3,(H2,35,37)(H,38,40)/b10-4+
• InChIKey: VJOOPQBSNOKHHB-ONNFQVAWSA-N
• XLogP: 5.25
• TPSA: 113.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.61
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	3
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-dimethylpiperazine-1-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-dimethylpiperazine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide (CID 86764237) is (E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-(2,2-dimethylpiperazine-1-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-dimethylpiperazine-1-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-dimethylpiperazine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide is CC1(C)CNCCN1C(=O)c1ccc(-c2cc(C(F)(F)F)c3oc(CNC(=O)/C=C/c4ccc(N)nc4)cc3c2)cc1.

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

The InChIKey is VJOOPQBSNOKHHB-ONNFQVAWSA-N. The full InChI is InChI=1S/C31H30F3N5O3/c1-30(2)18-36-11-12-39(30)29(41)21-7-5-20(6-8-21)22-13-23-14-24(42-28(23)25(15-22)31(32,33)34)17-38-27(40)10-4-19-3-9-26(35)37-16-19/h3-10,13-16,36H,11-12,17-18H2,1-2H3,(H2,35,37)(H,38,40)/b10-4+.

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

(E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-(2,2-dimethylpiperazine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide has a molecular weight of 577.61 g/mol, XLogP of 5.25, 6 rotatable bonds, 3 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-dimethylpiperazine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 86764237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).