(E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-[5-(3-fluoro-3-methylazetidine-1-carbonyl)-2-pyridinyl]-2,6-dimethylphenyl]furan-2-yl]methyl]prop-2-enamide

C31H30FN5O3 — CID 157386993

About (E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-[5-(3-fluoro-3-methylazetidine-1-carbonyl)-2-pyridinyl]-2,6-dimethylphenyl]furan-2-yl]methyl]prop-2-enamide

(E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-[5-(3-fluoro-3-methylazetidine-1-carbonyl)-2-pyridinyl]-2,6-dimethylphenyl]furan-2-yl]methyl]prop-2-enamide (PubChem CID 157386993) has the molecular formula C31H30FN5O3 and a molecular weight of 539.61 g/mol. Its IUPAC name is (E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-[5-(3-fluoro-3-methylazetidine-1-carbonyl)-2-pyridinyl]-2,6-dimethylphenyl]furan-2-yl]methyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-[5-(3-fluoro-3-methylazetidine-1-carbonyl)-2-pyridinyl]-2,6-dimethylphenyl]furan-2-yl]methyl]prop-2-enamide
• PubChem CID: 157386993
• Molecular Formula: C31H30FN5O3
• Molecular Weight: 539.61 g/mol
• Exact Mass: 539.23
• IUPAC Name: (E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-[5-(3-fluoro-3-methylazetidine-1-carbonyl)-2-pyridinyl]-2,6-dimethylphenyl]furan-2-yl]methyl]prop-2-enamide
• SMILES: Cc1cc(-c2ccc(C(=O)N3CC(C)(F)C3)cn2)cc(C)c1-c1ccc(CNC(=O)/C=C/c2ccc(N)nc2)o1
• InChI: InChI=1S/C31H30FN5O3/c1-19-12-23(25-8-6-22(15-34-25)30(39)37-17-31(3,32)18-37)13-20(2)29(19)26-9-7-24(40-26)16-36-28(38)11-5-21-4-10-27(33)35-14-21/h4-15H,16-18H2,1-3H3,(H2,33,35)(H,36,38)/b11-5+
• InChIKey: NJXKGQAVUUDNLG-VZUCSPMQSA-N
• XLogP: 5.12
• TPSA: 114.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.61
LogP ≤ 5	5.12
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 (E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-[5-(3-fluoro-3-methylazetidine-1-carbonyl)-2-pyridinyl]-2,6-dimethylphenyl]furan-2-yl]methyl]prop-2-enamide?

The IUPAC name of (E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-[5-(3-fluoro-3-methylazetidine-1-carbonyl)-2-pyridinyl]-2,6-dimethylphenyl]furan-2-yl]methyl]prop-2-enamide (CID 157386993) is (E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-[5-(3-fluoro-3-methylazetidine-1-carbonyl)-2-pyridinyl]-2,6-dimethylphenyl]furan-2-yl]methyl]prop-2-enamide.

What is the SMILES notation for (E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-[5-(3-fluoro-3-methylazetidine-1-carbonyl)-2-pyridinyl]-2,6-dimethylphenyl]furan-2-yl]methyl]prop-2-enamide?

The canonical SMILES for (E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-[5-(3-fluoro-3-methylazetidine-1-carbonyl)-2-pyridinyl]-2,6-dimethylphenyl]furan-2-yl]methyl]prop-2-enamide is Cc1cc(-c2ccc(C(=O)N3CC(C)(F)C3)cn2)cc(C)c1-c1ccc(CNC(=O)/C=C/c2ccc(N)nc2)o1.

What is the InChIKey of (E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-[5-(3-fluoro-3-methylazetidine-1-carbonyl)-2-pyridinyl]-2,6-dimethylphenyl]furan-2-yl]methyl]prop-2-enamide?

The InChIKey is NJXKGQAVUUDNLG-VZUCSPMQSA-N. The full InChI is InChI=1S/C31H30FN5O3/c1-19-12-23(25-8-6-22(15-34-25)30(39)37-17-31(3,32)18-37)13-20(2)29(19)26-9-7-24(40-26)16-36-28(38)11-5-21-4-10-27(33)35-14-21/h4-15H,16-18H2,1-3H3,(H2,33,35)(H,36,38)/b11-5+.

What are the key properties of (E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-[5-(3-fluoro-3-methylazetidine-1-carbonyl)-2-pyridinyl]-2,6-dimethylphenyl]furan-2-yl]methyl]prop-2-enamide?

(E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-[5-(3-fluoro-3-methylazetidine-1-carbonyl)-2-pyridinyl]-2,6-dimethylphenyl]furan-2-yl]methyl]prop-2-enamide has a molecular weight of 539.61 g/mol, XLogP of 5.12, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-[5-(3-fluoro-3-methylazetidine-1-carbonyl)-2-pyridinyl]-2,6-dimethylphenyl]furan-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 157386993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).