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

C20H17F4N3O4S — CID 59598260

IUPAC(E)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[6-methoxy-4-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
SMILESC#Cc1cc(CNC(=O)/C=C/c2cnc(OC)cc2C(F)(F)F)cc(F)c1NS(C)(=O)=O
InChIInChI=1S/C20H17F4N3O4S/c1-4-13-7-12(8-16(21)19(13)27-32(3,29)30)10-25-17(28)6-5-14-11-26-18(31-2)9-15(14)20(22,23)24/h1,5-9,11,27H,10H2,2-3H3,(H,25,28)/b6-5+
InChIKeyVODLQCIRAKHFEP-AATRIKPKSA-N
MW471.43 g/mol
LogP2.93
Rot. Bonds7

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

(E)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[6-methoxy-4-(trifluoromethyl)-3-pyridinyl]prop-2-enamide (PubChem CID 59598260) has the molecular formula C20H17F4N3O4S and a molecular weight of 471.43 g/mol. Its IUPAC name is (E)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[6-methoxy-4-(trifluoromethyl)-3-pyridinyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[6-methoxy-4-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
PubChem CID59598260
Molecular FormulaC20H17F4N3O4S
Molecular Weight471.43 g/mol
Exact Mass471.09
IUPAC Name(E)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[6-methoxy-4-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
SMILESC#Cc1cc(CNC(=O)/C=C/c2cnc(OC)cc2C(F)(F)F)cc(F)c1NS(C)(=O)=O
InChIInChI=1S/C20H17F4N3O4S/c1-4-13-7-12(8-16(21)19(13)27-32(3,29)30)10-25-17(28)6-5-14-11-26-18(31-2)9-15(14)20(22,23)24/h1,5-9,11,27H,10H2,2-3H3,(H,25,28)/b6-5+
InChIKeyVODLQCIRAKHFEP-AATRIKPKSA-N
XLogP2.93
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.43
LogP ≤ 52.93
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-[6-methoxy-4-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?
The IUPAC name of (E)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[6-methoxy-4-(trifluoromethyl)-3-pyridinyl]prop-2-enamide (CID 59598260) is (E)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[6-methoxy-4-(trifluoromethyl)-3-pyridinyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[6-methoxy-4-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?
The canonical SMILES for (E)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[6-methoxy-4-(trifluoromethyl)-3-pyridinyl]prop-2-enamide is C#Cc1cc(CNC(=O)/C=C/c2cnc(OC)cc2C(F)(F)F)cc(F)c1NS(C)(=O)=O.
What is the InChIKey of (E)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[6-methoxy-4-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?
The InChIKey is VODLQCIRAKHFEP-AATRIKPKSA-N. The full InChI is InChI=1S/C20H17F4N3O4S/c1-4-13-7-12(8-16(21)19(13)27-32(3,29)30)10-25-17(28)6-5-14-11-26-18(31-2)9-15(14)20(22,23)24/h1,5-9,11,27H,10H2,2-3H3,(H,25,28)/b6-5+.
What are the key properties of (E)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[6-methoxy-4-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?
(E)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[6-methoxy-4-(trifluoromethyl)-3-pyridinyl]prop-2-enamide has a molecular weight of 471.43 g/mol, XLogP of 2.93, 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-[6-methoxy-4-(trifluoromethyl)-3-pyridinyl]prop-2-enamide is sourced from PubChem (CID 59598260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).