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

C23H23F4N3O3S — CID 24993497

IUPAC(E)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(2-methylpropyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
SMILESC#Cc1cc(CNC(=O)/C=C/c2ccc(C(F)(F)F)nc2CC(C)C)cc(F)c1NS(C)(=O)=O
InChIInChI=1S/C23H23F4N3O3S/c1-5-16-11-15(12-18(24)22(16)30-34(4,32)33)13-28-21(31)9-7-17-6-8-20(23(25,26)27)29-19(17)10-14(2)3/h1,6-9,11-12,14,30H,10,13H2,2-4H3,(H,28,31)/b9-7+
InChIKeyZKHIGRKSHBMPDI-VQHVLOKHSA-N
MW497.51 g/mol
LogP4.12
Rot. Bonds8

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

(E)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(2-methylpropyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide (PubChem CID 24993497) has the molecular formula C23H23F4N3O3S and a molecular weight of 497.51 g/mol. Its IUPAC name is (E)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(2-methylpropyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(2-methylpropyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
PubChem CID24993497
Molecular FormulaC23H23F4N3O3S
Molecular Weight497.51 g/mol
Exact Mass497.14
IUPAC Name(E)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(2-methylpropyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
SMILESC#Cc1cc(CNC(=O)/C=C/c2ccc(C(F)(F)F)nc2CC(C)C)cc(F)c1NS(C)(=O)=O
InChIInChI=1S/C23H23F4N3O3S/c1-5-16-11-15(12-18(24)22(16)30-34(4,32)33)13-28-21(31)9-7-17-6-8-20(23(25,26)27)29-19(17)10-14(2)3/h1,6-9,11-12,14,30H,10,13H2,2-4H3,(H,28,31)/b9-7+
InChIKeyZKHIGRKSHBMPDI-VQHVLOKHSA-N
XLogP4.12
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.51
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(2-methylpropyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?
The IUPAC name of (E)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(2-methylpropyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide (CID 24993497) is (E)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(2-methylpropyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(2-methylpropyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?
The canonical SMILES for (E)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(2-methylpropyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide is C#Cc1cc(CNC(=O)/C=C/c2ccc(C(F)(F)F)nc2CC(C)C)cc(F)c1NS(C)(=O)=O.
What is the InChIKey of (E)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(2-methylpropyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?
The InChIKey is ZKHIGRKSHBMPDI-VQHVLOKHSA-N. The full InChI is InChI=1S/C23H23F4N3O3S/c1-5-16-11-15(12-18(24)22(16)30-34(4,32)33)13-28-21(31)9-7-17-6-8-20(23(25,26)27)29-19(17)10-14(2)3/h1,6-9,11-12,14,30H,10,13H2,2-4H3,(H,28,31)/b9-7+.
What are the key properties of (E)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(2-methylpropyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?
(E)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(2-methylpropyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide has a molecular weight of 497.51 g/mol, XLogP of 4.12, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(2-methylpropyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide is sourced from PubChem (CID 24993497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).