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

C30H28F3N5O4 — CID 86764348

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

(E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(3,3-dimethylmorpholine-4-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide (PubChem CID 86764348) has the molecular formula C30H28F3N5O4 and a molecular weight of 579.58 g/mol. Its IUPAC name is (E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(3,3-dimethylmorpholine-4-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-(3,3-dimethylmorpholine-4-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
• PubChem CID: 86764348
• Molecular Formula: C30H28F3N5O4
• Molecular Weight: 579.58 g/mol
• Exact Mass: 579.21
• IUPAC Name: (E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(3,3-dimethylmorpholine-4-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
• SMILES: CC1(C)COCCN1C(=O)c1ccc(-c2cc(C(F)(F)F)c3oc(CNC(=O)/C=C/c4ccc(N)nc4)cc3c2)nc1
• InChI: InChI=1S/C30H28F3N5O4/c1-29(2)17-41-10-9-38(29)28(40)19-5-6-24(35-15-19)20-11-21-12-22(42-27(21)23(13-20)30(31,32)33)16-37-26(39)8-4-18-3-7-25(34)36-14-18/h3-8,11-15H,9-10,16-17H2,1-2H3,(H2,34,36)(H,37,39)/b8-4+
• InChIKey: AJFUXYWLSMMTTG-XBXARRHUSA-N
• XLogP: 5.07
• TPSA: 123.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.58
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
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-[5-(3,3-dimethylmorpholine-4-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-(3,3-dimethylmorpholine-4-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide (CID 86764348) is (E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(3,3-dimethylmorpholine-4-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-(3,3-dimethylmorpholine-4-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-(3,3-dimethylmorpholine-4-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide is CC1(C)COCCN1C(=O)c1ccc(-c2cc(C(F)(F)F)c3oc(CNC(=O)/C=C/c4ccc(N)nc4)cc3c2)nc1.

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

The InChIKey is AJFUXYWLSMMTTG-XBXARRHUSA-N. The full InChI is InChI=1S/C30H28F3N5O4/c1-29(2)17-41-10-9-38(29)28(40)19-5-6-24(35-15-19)20-11-21-12-22(42-27(21)23(13-20)30(31,32)33)16-37-26(39)8-4-18-3-7-25(34)36-14-18/h3-8,11-15H,9-10,16-17H2,1-2H3,(H2,34,36)(H,37,39)/b8-4+.

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

(E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(3,3-dimethylmorpholine-4-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide has a molecular weight of 579.58 g/mol, XLogP of 5.07, 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-(3,3-dimethylmorpholine-4-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 86764348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).