(E)-3-[6-[(2,6-difluorophenyl)sulfanylmethyl]-3-[4-(4-fluorophenyl)butoxy]-2-pyridinyl]prop-2-enoic acid

C25H22F3NO3S — CID 19037971

IUPAC(E)-3-[6-[(2,6-difluorophenyl)sulfanylmethyl]-3-[4-(4-fluorophenyl)butoxy]-2-pyridinyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1nc(CSc2c(F)cccc2F)ccc1OCCCCc1ccc(F)cc1
InChIInChI=1S/C25H22F3NO3S/c26-18-9-7-17(8-10-18)4-1-2-15-32-23-13-11-19(29-22(23)12-14-24(30)31)16-33-25-20(27)5-3-6-21(25)28/h3,5-14H,1-2,4,15-16H2,(H,30,31)/b14-12+
InChIKeyPUKXXTITVZDAAZ-WYMLVPIESA-N
MW473.52 g/mol
LogP6.29
Rot. Bonds11

About (E)-3-[6-[(2,6-difluorophenyl)sulfanylmethyl]-3-[4-(4-fluorophenyl)butoxy]-2-pyridinyl]prop-2-enoic acid

(E)-3-[6-[(2,6-difluorophenyl)sulfanylmethyl]-3-[4-(4-fluorophenyl)butoxy]-2-pyridinyl]prop-2-enoic acid (PubChem CID 19037971) has the molecular formula C25H22F3NO3S and a molecular weight of 473.52 g/mol. Its IUPAC name is (E)-3-[6-[(2,6-difluorophenyl)sulfanylmethyl]-3-[4-(4-fluorophenyl)butoxy]-2-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[6-[(2,6-difluorophenyl)sulfanylmethyl]-3-[4-(4-fluorophenyl)butoxy]-2-pyridinyl]prop-2-enoic acid
PubChem CID19037971
Molecular FormulaC25H22F3NO3S
Molecular Weight473.52 g/mol
Exact Mass473.13
IUPAC Name(E)-3-[6-[(2,6-difluorophenyl)sulfanylmethyl]-3-[4-(4-fluorophenyl)butoxy]-2-pyridinyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1nc(CSc2c(F)cccc2F)ccc1OCCCCc1ccc(F)cc1
InChIInChI=1S/C25H22F3NO3S/c26-18-9-7-17(8-10-18)4-1-2-15-32-23-13-11-19(29-22(23)12-14-24(30)31)16-33-25-20(27)5-3-6-21(25)28/h3,5-14H,1-2,4,15-16H2,(H,30,31)/b14-12+
InChIKeyPUKXXTITVZDAAZ-WYMLVPIESA-N
XLogP6.29
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.52
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-[6-[(2,6-difluorophenyl)sulfanylmethyl]-3-[4-(4-fluorophenyl)butoxy]-2-pyridinyl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-[(2,6-difluorophenyl)sulfanylmethyl]-3-[4-(4-fluorophenyl)butoxy]-2-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[6-[(2,6-difluorophenyl)sulfanylmethyl]-3-[4-(4-fluorophenyl)butoxy]-2-pyridinyl]prop-2-enoic acid (CID 19037971) is (E)-3-[6-[(2,6-difluorophenyl)sulfanylmethyl]-3-[4-(4-fluorophenyl)butoxy]-2-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[6-[(2,6-difluorophenyl)sulfanylmethyl]-3-[4-(4-fluorophenyl)butoxy]-2-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[6-[(2,6-difluorophenyl)sulfanylmethyl]-3-[4-(4-fluorophenyl)butoxy]-2-pyridinyl]prop-2-enoic acid is O=C(O)/C=C/c1nc(CSc2c(F)cccc2F)ccc1OCCCCc1ccc(F)cc1.
What is the InChIKey of (E)-3-[6-[(2,6-difluorophenyl)sulfanylmethyl]-3-[4-(4-fluorophenyl)butoxy]-2-pyridinyl]prop-2-enoic acid?
The InChIKey is PUKXXTITVZDAAZ-WYMLVPIESA-N. The full InChI is InChI=1S/C25H22F3NO3S/c26-18-9-7-17(8-10-18)4-1-2-15-32-23-13-11-19(29-22(23)12-14-24(30)31)16-33-25-20(27)5-3-6-21(25)28/h3,5-14H,1-2,4,15-16H2,(H,30,31)/b14-12+.
What are the key properties of (E)-3-[6-[(2,6-difluorophenyl)sulfanylmethyl]-3-[4-(4-fluorophenyl)butoxy]-2-pyridinyl]prop-2-enoic acid?
(E)-3-[6-[(2,6-difluorophenyl)sulfanylmethyl]-3-[4-(4-fluorophenyl)butoxy]-2-pyridinyl]prop-2-enoic acid has a molecular weight of 473.52 g/mol, XLogP of 6.29, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-[(2,6-difluorophenyl)sulfanylmethyl]-3-[4-(4-fluorophenyl)butoxy]-2-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 19037971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).