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

C23H17F4N3O3S2 — CID 24992513

IUPAC(E)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-thiophen-3-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
SMILESC#Cc1cc(CNC(=O)/C=C/c2ccc(C(F)(F)F)nc2-c2ccsc2)cc(F)c1NS(C)(=O)=O
InChIInChI=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)/b7-5+
InChIKeyKRDYTZFYJVHNPI-FNORWQNLSA-N
MW523.53 g/mol
LogP4.65
Rot. Bonds7

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

(E)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-thiophen-3-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide (PubChem CID 24992513) has the molecular formula C23H17F4N3O3S2 and a molecular weight of 523.53 g/mol. Its IUPAC name is (E)-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(E)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-thiophen-3-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
PubChem CID24992513
Molecular FormulaC23H17F4N3O3S2
Molecular Weight523.53 g/mol
Exact Mass523.06
IUPAC Name(E)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-thiophen-3-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
SMILESC#Cc1cc(CNC(=O)/C=C/c2ccc(C(F)(F)F)nc2-c2ccsc2)cc(F)c1NS(C)(=O)=O
InChIInChI=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)/b7-5+
InChIKeyKRDYTZFYJVHNPI-FNORWQNLSA-N
XLogP4.65
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.53
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-thiophen-3-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?
The IUPAC name of (E)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-thiophen-3-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide (CID 24992513) is (E)-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 (E)-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 (E)-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=C/c2ccc(C(F)(F)F)nc2-c2ccsc2)cc(F)c1NS(C)(=O)=O.
What is the InChIKey of (E)-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-FNORWQNLSA-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)/b7-5+.
What are the key properties of (E)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-thiophen-3-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?
(E)-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 (E)-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 24992513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).