3-[2-(benzylamino)-6-(fluoromethyl)-3-pyridinyl]-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide

C26H24F2N4O3S — CID 173137214

About 3-[2-(benzylamino)-6-(fluoromethyl)-3-pyridinyl]-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide

3-[2-(benzylamino)-6-(fluoromethyl)-3-pyridinyl]-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide (PubChem CID 173137214) has the molecular formula C26H24F2N4O3S and a molecular weight of 510.57 g/mol. Its IUPAC name is 3-[2-(benzylamino)-6-(fluoromethyl)-3-pyridinyl]-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-[2-(benzylamino)-6-(fluoromethyl)-3-pyridinyl]-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide
• PubChem CID: 173137214
• Molecular Formula: C26H24F2N4O3S
• Molecular Weight: 510.57 g/mol
• Exact Mass: 510.15
• IUPAC Name: 3-[2-(benzylamino)-6-(fluoromethyl)-3-pyridinyl]-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide
• SMILES: C#Cc1cc(CNC(=O)C=Cc2ccc(CF)nc2NCc2ccccc2)cc(F)c1NS(C)(=O)=O
• InChI: InChI=1S/C26H24F2N4O3S/c1-3-20-13-19(14-23(28)25(20)32-36(2,34)35)17-29-24(33)12-10-21-9-11-22(15-27)31-26(21)30-16-18-7-5-4-6-8-18/h1,4-14,32H,15-17H2,2H3,(H,29,33)(H,30,31)
• InChIKey: SSSWHXQRQXAWAU-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 100.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.57
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-(benzylamino)-6-(fluoromethyl)-3-pyridinyl]-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide?

The IUPAC name of 3-[2-(benzylamino)-6-(fluoromethyl)-3-pyridinyl]-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide (CID 173137214) is 3-[2-(benzylamino)-6-(fluoromethyl)-3-pyridinyl]-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide.

What is the SMILES notation for 3-[2-(benzylamino)-6-(fluoromethyl)-3-pyridinyl]-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide?

The canonical SMILES for 3-[2-(benzylamino)-6-(fluoromethyl)-3-pyridinyl]-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide is C#Cc1cc(CNC(=O)C=Cc2ccc(CF)nc2NCc2ccccc2)cc(F)c1NS(C)(=O)=O.

What is the InChIKey of 3-[2-(benzylamino)-6-(fluoromethyl)-3-pyridinyl]-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide?

The InChIKey is SSSWHXQRQXAWAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F2N4O3S/c1-3-20-13-19(14-23(28)25(20)32-36(2,34)35)17-29-24(33)12-10-21-9-11-22(15-27)31-26(21)30-16-18-7-5-4-6-8-18/h1,4-14,32H,15-17H2,2H3,(H,29,33)(H,30,31).

What are the key properties of 3-[2-(benzylamino)-6-(fluoromethyl)-3-pyridinyl]-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide?

3-[2-(benzylamino)-6-(fluoromethyl)-3-pyridinyl]-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide has a molecular weight of 510.57 g/mol, XLogP of 3.98, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(benzylamino)-6-(fluoromethyl)-3-pyridinyl]-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 173137214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).