(E)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(3-methoxypyrrolidin-1-yl)-4-(trifluoromethyl)phenyl]prop-2-enamide

C25H25F4N3O4S — CID 59598109

About (E)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(3-methoxypyrrolidin-1-yl)-4-(trifluoromethyl)phenyl]prop-2-enamide

(E)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(3-methoxypyrrolidin-1-yl)-4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 59598109) has the molecular formula C25H25F4N3O4S and a molecular weight of 539.55 g/mol. Its IUPAC name is (E)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(3-methoxypyrrolidin-1-yl)-4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(3-methoxypyrrolidin-1-yl)-4-(trifluoromethyl)phenyl]prop-2-enamide
• PubChem CID: 59598109
• Molecular Formula: C25H25F4N3O4S
• Molecular Weight: 539.55 g/mol
• Exact Mass: 539.15
• IUPAC Name: (E)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(3-methoxypyrrolidin-1-yl)-4-(trifluoromethyl)phenyl]prop-2-enamide
• SMILES: C#Cc1cc(CNC(=O)/C=C/c2ccc(C(F)(F)F)cc2N2CCC(OC)C2)cc(F)c1NS(C)(=O)=O
• InChI: InChI=1S/C25H25F4N3O4S/c1-4-17-11-16(12-21(26)24(17)31-37(3,34)35)14-30-23(33)8-6-18-5-7-19(25(27,28)29)13-22(18)32-10-9-20(15-32)36-2/h1,5-8,11-13,20,31H,9-10,14-15H2,2-3H3,(H,30,33)/b8-6+
• InChIKey: UJYXOSIQSOOUSR-SOFGYWHQSA-N
• XLogP: 3.75
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.55
LogP ≤ 5	3.75
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 (E)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(3-methoxypyrrolidin-1-yl)-4-(trifluoromethyl)phenyl]prop-2-enamide?

The IUPAC name of (E)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(3-methoxypyrrolidin-1-yl)-4-(trifluoromethyl)phenyl]prop-2-enamide (CID 59598109) is (E)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(3-methoxypyrrolidin-1-yl)-4-(trifluoromethyl)phenyl]prop-2-enamide.

What is the SMILES notation for (E)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(3-methoxypyrrolidin-1-yl)-4-(trifluoromethyl)phenyl]prop-2-enamide?

The canonical SMILES for (E)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(3-methoxypyrrolidin-1-yl)-4-(trifluoromethyl)phenyl]prop-2-enamide is C#Cc1cc(CNC(=O)/C=C/c2ccc(C(F)(F)F)cc2N2CCC(OC)C2)cc(F)c1NS(C)(=O)=O.

What is the InChIKey of (E)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(3-methoxypyrrolidin-1-yl)-4-(trifluoromethyl)phenyl]prop-2-enamide?

The InChIKey is UJYXOSIQSOOUSR-SOFGYWHQSA-N. The full InChI is InChI=1S/C25H25F4N3O4S/c1-4-17-11-16(12-21(26)24(17)31-37(3,34)35)14-30-23(33)8-6-18-5-7-19(25(27,28)29)13-22(18)32-10-9-20(15-32)36-2/h1,5-8,11-13,20,31H,9-10,14-15H2,2-3H3,(H,30,33)/b8-6+.

What are the key properties of (E)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(3-methoxypyrrolidin-1-yl)-4-(trifluoromethyl)phenyl]prop-2-enamide?

(E)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(3-methoxypyrrolidin-1-yl)-4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 539.55 g/mol, XLogP of 3.75, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(3-methoxypyrrolidin-1-yl)-4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 59598109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).