3-(6-amino-3-pyridinyl)-N-[[7-fluoro-5-[4-(3-fluoro-3-methylpyrrolidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide

C29H26F2N4O3 — CID 123957919

About 3-(6-amino-3-pyridinyl)-N-[[7-fluoro-5-[4-(3-fluoro-3-methylpyrrolidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide

3-(6-amino-3-pyridinyl)-N-[[7-fluoro-5-[4-(3-fluoro-3-methylpyrrolidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide (PubChem CID 123957919) has the molecular formula C29H26F2N4O3 and a molecular weight of 516.55 g/mol. Its IUPAC name is 3-(6-amino-3-pyridinyl)-N-[[7-fluoro-5-[4-(3-fluoro-3-methylpyrrolidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-(6-amino-3-pyridinyl)-N-[[7-fluoro-5-[4-(3-fluoro-3-methylpyrrolidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide
• PubChem CID: 123957919
• Molecular Formula: C29H26F2N4O3
• Molecular Weight: 516.55 g/mol
• Exact Mass: 516.20
• IUPAC Name: 3-(6-amino-3-pyridinyl)-N-[[7-fluoro-5-[4-(3-fluoro-3-methylpyrrolidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide
• SMILES: CC1(F)CCN(C(=O)c2ccc(-c3cc(F)c4oc(CNC(=O)C=Cc5ccc(N)nc5)cc4c3)cc2)C1
• InChI: InChI=1S/C29H26F2N4O3/c1-29(31)10-11-35(17-29)28(37)20-6-4-19(5-7-20)21-12-22-13-23(38-27(22)24(30)14-21)16-34-26(36)9-3-18-2-8-25(32)33-15-18/h2-9,12-15H,10-11,16-17H2,1H3,(H2,32,33)(H,34,36)
• InChIKey: PMMODNPKWNYZJS-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 101.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.55
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[[7-fluoro-5-[4-(3-fluoro-3-methylpyrrolidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide?

The IUPAC name of 3-(6-amino-3-pyridinyl)-N-[[7-fluoro-5-[4-(3-fluoro-3-methylpyrrolidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide (CID 123957919) is 3-(6-amino-3-pyridinyl)-N-[[7-fluoro-5-[4-(3-fluoro-3-methylpyrrolidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide.

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

The canonical SMILES for 3-(6-amino-3-pyridinyl)-N-[[7-fluoro-5-[4-(3-fluoro-3-methylpyrrolidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide is CC1(F)CCN(C(=O)c2ccc(-c3cc(F)c4oc(CNC(=O)C=Cc5ccc(N)nc5)cc4c3)cc2)C1.

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

The InChIKey is PMMODNPKWNYZJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F2N4O3/c1-29(31)10-11-35(17-29)28(37)20-6-4-19(5-7-20)21-12-22-13-23(38-27(22)24(30)14-21)16-34-26(36)9-3-18-2-8-25(32)33-15-18/h2-9,12-15H,10-11,16-17H2,1H3,(H2,32,33)(H,34,36).

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

3-(6-amino-3-pyridinyl)-N-[[7-fluoro-5-[4-(3-fluoro-3-methylpyrrolidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide has a molecular weight of 516.55 g/mol, XLogP of 5.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(6-amino-3-pyridinyl)-N-[[7-fluoro-5-[4-(3-fluoro-3-methylpyrrolidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 123957919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).