N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-thiophen-3-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide

C23H17F4N3O3S2 — CID 74381751

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

N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-thiophen-3-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide (PubChem CID 74381751) has the molecular formula C23H17F4N3O3S2 and a molecular weight of 523.53 g/mol. Its IUPAC name is N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-thiophen-3-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-thiophen-3-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
• PubChem CID: 74381751
• Molecular Formula: C23H17F4N3O3S2
• Molecular Weight: 523.53 g/mol
• Exact Mass: 523.06
• IUPAC Name: N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-thiophen-3-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
• SMILES: C#Cc1cc(CNC(=O)C=Cc2ccc(C(F)(F)F)nc2-c2ccsc2)cc(F)c1NS(C)(=O)=O
• InChI: InChI=1S/C23H17F4N3O3S2/c1-3-15-10-14(11-18(24)22(15)30-35(2,32)33)12-28-20(31)7-5-16-4-6-19(23(25,26)27)29-21(16)17-8-9-34-13-17/h1,4-11,13,30H,12H2,2H3,(H,28,31)
• InChIKey: KRDYTZFYJVHNPI-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 88.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.53
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	2
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 N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-thiophen-3-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?

The IUPAC name of N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-thiophen-3-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide (CID 74381751) is N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-thiophen-3-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide.

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

The canonical SMILES for N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-thiophen-3-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide is C#Cc1cc(CNC(=O)C=Cc2ccc(C(F)(F)F)nc2-c2ccsc2)cc(F)c1NS(C)(=O)=O.

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

The InChIKey is KRDYTZFYJVHNPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F4N3O3S2/c1-3-15-10-14(11-18(24)22(15)30-35(2,32)33)12-28-20(31)7-5-16-4-6-19(23(25,26)27)29-21(16)17-8-9-34-13-17/h1,4-11,13,30H,12H2,2H3,(H,28,31).

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

N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-thiophen-3-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide has a molecular weight of 523.53 g/mol, XLogP of 4.65, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-thiophen-3-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide is sourced from PubChem (CID 74381751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).