6-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-(trifluoromethyl)-1-benzofuran-5-yl]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide

C31H24F3N5O3 — CID 149284739

About 6-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-(trifluoromethyl)-1-benzofuran-5-yl]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide

6-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-(trifluoromethyl)-1-benzofuran-5-yl]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide (PubChem CID 149284739) has the molecular formula C31H24F3N5O3 and a molecular weight of 571.56 g/mol. Its IUPAC name is 6-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-(trifluoromethyl)-1-benzofuran-5-yl]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-(trifluoromethyl)-1-benzofuran-5-yl]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
• PubChem CID: 149284739
• Molecular Formula: C31H24F3N5O3
• Molecular Weight: 571.56 g/mol
• Exact Mass: 571.18
• IUPAC Name: 6-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-(trifluoromethyl)-1-benzofuran-5-yl]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
• SMILES: Nc1ccc(/C=C/C(=O)CCc2cc3cc(-c4ccc(C(=O)NCc5cccnc5)cn4)cc(C(F)(F)F)c3o2)cn1
• InChI: InChI=1S/C31H24F3N5O3/c32-31(33,34)26-14-22(27-9-5-21(18-37-27)30(41)39-17-20-2-1-11-36-15-20)12-23-13-25(42-29(23)26)8-7-24(40)6-3-19-4-10-28(35)38-16-19/h1-6,9-16,18H,7-8,17H2,(H2,35,38)(H,39,41)/b6-3+
• InChIKey: XTQNBDNTIYRKFF-ZZXKWVIFSA-N
• XLogP: 6.03
• TPSA: 124.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.56
LogP ≤ 5	6.03
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 6-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-(trifluoromethyl)-1-benzofuran-5-yl]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide?

The IUPAC name of 6-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-(trifluoromethyl)-1-benzofuran-5-yl]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide (CID 149284739) is 6-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-(trifluoromethyl)-1-benzofuran-5-yl]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide.

What is the SMILES notation for 6-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-(trifluoromethyl)-1-benzofuran-5-yl]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide?

The canonical SMILES for 6-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-(trifluoromethyl)-1-benzofuran-5-yl]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide is Nc1ccc(/C=C/C(=O)CCc2cc3cc(-c4ccc(C(=O)NCc5cccnc5)cn4)cc(C(F)(F)F)c3o2)cn1.

What is the InChIKey of 6-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-(trifluoromethyl)-1-benzofuran-5-yl]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide?

The InChIKey is XTQNBDNTIYRKFF-ZZXKWVIFSA-N. The full InChI is InChI=1S/C31H24F3N5O3/c32-31(33,34)26-14-22(27-9-5-21(18-37-27)30(41)39-17-20-2-1-11-36-15-20)12-23-13-25(42-29(23)26)8-7-24(40)6-3-19-4-10-28(35)38-16-19/h1-6,9-16,18H,7-8,17H2,(H2,35,38)(H,39,41)/b6-3+.

What are the key properties of 6-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-(trifluoromethyl)-1-benzofuran-5-yl]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide?

6-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-(trifluoromethyl)-1-benzofuran-5-yl]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide has a molecular weight of 571.56 g/mol, XLogP of 6.03, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-(trifluoromethyl)-1-benzofuran-5-yl]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide is sourced from PubChem (CID 149284739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).