(E)-3-(6-amino-3-pyridinyl)-N-[[5-(5-methyl-2-pyridinyl)-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide;morpholine-4-carbaldehyde

C29H28F3N5O4 — CID 144770725

About (E)-3-(6-amino-3-pyridinyl)-N-[[5-(5-methyl-2-pyridinyl)-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide;morpholine-4-carbaldehyde

(E)-3-(6-amino-3-pyridinyl)-N-[[5-(5-methyl-2-pyridinyl)-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide;morpholine-4-carbaldehyde (PubChem CID 144770725) has the molecular formula C29H28F3N5O4 and a molecular weight of 567.57 g/mol. Its IUPAC name is (E)-3-(6-amino-3-pyridinyl)-N-[[5-(5-methyl-2-pyridinyl)-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide;morpholine-4-carbaldehyde.

Molecular Properties

• Compound Name: (E)-3-(6-amino-3-pyridinyl)-N-[[5-(5-methyl-2-pyridinyl)-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide;morpholine-4-carbaldehyde
• PubChem CID: 144770725
• Molecular Formula: C29H28F3N5O4
• Molecular Weight: 567.57 g/mol
• Exact Mass: 567.21
• IUPAC Name: (E)-3-(6-amino-3-pyridinyl)-N-[[5-(5-methyl-2-pyridinyl)-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide;morpholine-4-carbaldehyde
• SMILES: Cc1ccc(-c2cc(C(F)(F)F)c3oc(CNC(=O)/C=C/c4ccc(N)nc4)cc3c2)nc1.O=CN1CCOCC1
• InChI: InChI=1S/C24H19F3N4O2.C5H9NO2/c1-14-2-5-20(29-11-14)16-8-17-9-18(33-23(17)19(10-16)24(25,26)27)13-31-22(32)7-4-15-3-6-21(28)30-12-15;7-5-6-1-3-8-4-2-6/h2-12H,13H2,1H3,(H2,28,30)(H,31,32);5H,1-4H2/b7-4+
• InChIKey: BOCSWMJZGNWVQJ-KQGICBIGSA-N
• XLogP: 4.60
• TPSA: 123.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.57
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-methyl-2-pyridinyl)-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide;morpholine-4-carbaldehyde?

The IUPAC name of (E)-3-(6-amino-3-pyridinyl)-N-[[5-(5-methyl-2-pyridinyl)-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide;morpholine-4-carbaldehyde (CID 144770725) is (E)-3-(6-amino-3-pyridinyl)-N-[[5-(5-methyl-2-pyridinyl)-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide;morpholine-4-carbaldehyde.

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

The canonical SMILES for (E)-3-(6-amino-3-pyridinyl)-N-[[5-(5-methyl-2-pyridinyl)-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide;morpholine-4-carbaldehyde is Cc1ccc(-c2cc(C(F)(F)F)c3oc(CNC(=O)/C=C/c4ccc(N)nc4)cc3c2)nc1.O=CN1CCOCC1.

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

The InChIKey is BOCSWMJZGNWVQJ-KQGICBIGSA-N. The full InChI is InChI=1S/C24H19F3N4O2.C5H9NO2/c1-14-2-5-20(29-11-14)16-8-17-9-18(33-23(17)19(10-16)24(25,26)27)13-31-22(32)7-4-15-3-6-21(28)30-12-15;7-5-6-1-3-8-4-2-6/h2-12H,13H2,1H3,(H2,28,30)(H,31,32);5H,1-4H2/b7-4+;.

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

(E)-3-(6-amino-3-pyridinyl)-N-[[5-(5-methyl-2-pyridinyl)-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide;morpholine-4-carbaldehyde has a molecular weight of 567.57 g/mol, XLogP of 4.60, 6 rotatable bonds, 2 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-(5-methyl-2-pyridinyl)-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide;morpholine-4-carbaldehyde is sourced from PubChem (CID 144770725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).