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

C33H28F2N6O3 — CID 86763458

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

(E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-pyridin-3-yl-1-benzofuran-2-yl]methyl]prop-2-enamide (PubChem CID 86763458) has the molecular formula C33H28F2N6O3 and a molecular weight of 594.62 g/mol. Its IUPAC name is (E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-pyridin-3-yl-1-benzofuran-2-yl]methyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-pyridin-3-yl-1-benzofuran-2-yl]methyl]prop-2-enamide
• PubChem CID: 86763458
• Molecular Formula: C33H28F2N6O3
• Molecular Weight: 594.62 g/mol
• Exact Mass: 594.22
• IUPAC Name: (E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-pyridin-3-yl-1-benzofuran-2-yl]methyl]prop-2-enamide
• SMILES: Nc1ccc(/C=C/C(=O)NCc2cc3cc(-c4ccc(C(=O)N5CCC(F)(F)CC5)cn4)cc(-c4cccnc4)c3o2)cn1
• InChI: InChI=1S/C33H28F2N6O3/c34-33(35)9-12-41(13-10-33)32(43)23-5-6-28(38-19-23)24-14-25-15-26(44-31(25)27(16-24)22-2-1-11-37-18-22)20-40-30(42)8-4-21-3-7-29(36)39-17-21/h1-8,11,14-19H,9-10,12-13,20H2,(H2,36,39)(H,40,42)/b8-4+
• InChIKey: FJRGFQIEUHFNJD-XBXARRHUSA-N
• XLogP: 5.73
• TPSA: 127.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.62
LogP ≤ 5	5.73
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-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-pyridin-3-yl-1-benzofuran-2-yl]methyl]prop-2-enamide?

The IUPAC name of (E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-pyridin-3-yl-1-benzofuran-2-yl]methyl]prop-2-enamide (CID 86763458) is (E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-pyridin-3-yl-1-benzofuran-2-yl]methyl]prop-2-enamide.

What is the SMILES notation for (E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-pyridin-3-yl-1-benzofuran-2-yl]methyl]prop-2-enamide?

The canonical SMILES for (E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-pyridin-3-yl-1-benzofuran-2-yl]methyl]prop-2-enamide is Nc1ccc(/C=C/C(=O)NCc2cc3cc(-c4ccc(C(=O)N5CCC(F)(F)CC5)cn4)cc(-c4cccnc4)c3o2)cn1.

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

The InChIKey is FJRGFQIEUHFNJD-XBXARRHUSA-N. The full InChI is InChI=1S/C33H28F2N6O3/c34-33(35)9-12-41(13-10-33)32(43)23-5-6-28(38-19-23)24-14-25-15-26(44-31(25)27(16-24)22-2-1-11-37-18-22)20-40-30(42)8-4-21-3-7-29(36)39-17-21/h1-8,11,14-19H,9-10,12-13,20H2,(H2,36,39)(H,40,42)/b8-4+.

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

(E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-pyridin-3-yl-1-benzofuran-2-yl]methyl]prop-2-enamide has a molecular weight of 594.62 g/mol, XLogP of 5.73, 7 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-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-pyridin-3-yl-1-benzofuran-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 86763458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).