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

C28H23F4N5O3 — CID 123550292

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

3-(6-amino-3-pyridinyl)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-6,7-difluoro-1-benzofuran-2-yl]methyl]prop-2-enamide (PubChem CID 123550292) has the molecular formula C28H23F4N5O3 and a molecular weight of 553.52 g/mol. Its IUPAC name is 3-(6-amino-3-pyridinyl)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-6,7-difluoro-1-benzofuran-2-yl]methyl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-(6-amino-3-pyridinyl)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-6,7-difluoro-1-benzofuran-2-yl]methyl]prop-2-enamide
• PubChem CID: 123550292
• Molecular Formula: C28H23F4N5O3
• Molecular Weight: 553.52 g/mol
• Exact Mass: 553.17
• IUPAC Name: 3-(6-amino-3-pyridinyl)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-6,7-difluoro-1-benzofuran-2-yl]methyl]prop-2-enamide
• SMILES: Nc1ccc(C=CC(=O)NCc2cc3cc(-c4ccc(C(=O)N5CCC(F)(F)CC5)cn4)c(F)c(F)c3o2)cn1
• InChI: InChI=1S/C28H23F4N5O3/c29-24-20(21-4-3-17(14-34-21)27(39)37-9-7-28(31,32)8-10-37)12-18-11-19(40-26(18)25(24)30)15-36-23(38)6-2-16-1-5-22(33)35-13-16/h1-6,11-14H,7-10,15H2,(H2,33,35)(H,36,38)
• InChIKey: QEJDHYOTIGICEW-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 114.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.52
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
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 3-(6-amino-3-pyridinyl)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-6,7-difluoro-1-benzofuran-2-yl]methyl]prop-2-enamide?

The IUPAC name of 3-(6-amino-3-pyridinyl)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-6,7-difluoro-1-benzofuran-2-yl]methyl]prop-2-enamide (CID 123550292) is 3-(6-amino-3-pyridinyl)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-6,7-difluoro-1-benzofuran-2-yl]methyl]prop-2-enamide.

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

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

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

The InChIKey is QEJDHYOTIGICEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F4N5O3/c29-24-20(21-4-3-17(14-34-21)27(39)37-9-7-28(31,32)8-10-37)12-18-11-19(40-26(18)25(24)30)15-36-23(38)6-2-16-1-5-22(33)35-13-16/h1-6,11-14H,7-10,15H2,(H2,33,35)(H,36,38).

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

3-(6-amino-3-pyridinyl)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-6,7-difluoro-1-benzofuran-2-yl]methyl]prop-2-enamide has a molecular weight of 553.52 g/mol, XLogP of 4.95, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(6-amino-3-pyridinyl)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-6,7-difluoro-1-benzofuran-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 123550292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).