2-[3-[4-(1,1-difluoroethyl)phenyl]-2-[4-(5-hydroxy-3-pyridinyl)thiophen-2-yl]-4-oxobutan-2-yl]-1,1-dimethylguanidine

C24H26F2N4O2S — CID 145460455

IUPAC2-[3-[4-(1,1-difluoroethyl)phenyl]-2-[4-(5-hydroxy-3-pyridinyl)thiophen-2-yl]-4-oxobutan-2-yl]-1,1-dimethylguanidine
SMILESCN(C)/C(N)=N\C(C)(c1cc(-c2cncc(O)c2)cs1)C(C=O)c1ccc(C(C)(F)F)cc1
InChIInChI=1S/C24H26F2N4O2S/c1-23(29-22(27)30(3)4,20(13-31)15-5-7-18(8-6-15)24(2,25)26)21-10-17(14-33-21)16-9-19(32)12-28-11-16/h5-14,20,32H,1-4H3,(H2,27,29)
InChIKeyWOLWGEKORFGSDC-UHFFFAOYSA-N
MW472.56 g/mol
LogP4.70
Rot. Bonds7

About 2-[3-[4-(1,1-difluoroethyl)phenyl]-2-[4-(5-hydroxy-3-pyridinyl)thiophen-2-yl]-4-oxobutan-2-yl]-1,1-dimethylguanidine

2-[3-[4-(1,1-difluoroethyl)phenyl]-2-[4-(5-hydroxy-3-pyridinyl)thiophen-2-yl]-4-oxobutan-2-yl]-1,1-dimethylguanidine (PubChem CID 145460455) has the molecular formula C24H26F2N4O2S and a molecular weight of 472.56 g/mol. Its IUPAC name is 2-[3-[4-(1,1-difluoroethyl)phenyl]-2-[4-(5-hydroxy-3-pyridinyl)thiophen-2-yl]-4-oxobutan-2-yl]-1,1-dimethylguanidine.

Molecular Properties

Compound Name2-[3-[4-(1,1-difluoroethyl)phenyl]-2-[4-(5-hydroxy-3-pyridinyl)thiophen-2-yl]-4-oxobutan-2-yl]-1,1-dimethylguanidine
PubChem CID145460455
Molecular FormulaC24H26F2N4O2S
Molecular Weight472.56 g/mol
Exact Mass472.17
IUPAC Name2-[3-[4-(1,1-difluoroethyl)phenyl]-2-[4-(5-hydroxy-3-pyridinyl)thiophen-2-yl]-4-oxobutan-2-yl]-1,1-dimethylguanidine
SMILESCN(C)/C(N)=N\C(C)(c1cc(-c2cncc(O)c2)cs1)C(C=O)c1ccc(C(C)(F)F)cc1
InChIInChI=1S/C24H26F2N4O2S/c1-23(29-22(27)30(3)4,20(13-31)15-5-7-18(8-6-15)24(2,25)26)21-10-17(14-33-21)16-9-19(32)12-28-11-16/h5-14,20,32H,1-4H3,(H2,27,29)
InChIKeyWOLWGEKORFGSDC-UHFFFAOYSA-N
XLogP4.70
TPSA91.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.56
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(1,1-difluoroethyl)phenyl]-2-[4-(5-hydroxy-3-pyridinyl)thiophen-2-yl]-4-oxobutan-2-yl]-1,1-dimethylguanidine?
The IUPAC name of 2-[3-[4-(1,1-difluoroethyl)phenyl]-2-[4-(5-hydroxy-3-pyridinyl)thiophen-2-yl]-4-oxobutan-2-yl]-1,1-dimethylguanidine (CID 145460455) is 2-[3-[4-(1,1-difluoroethyl)phenyl]-2-[4-(5-hydroxy-3-pyridinyl)thiophen-2-yl]-4-oxobutan-2-yl]-1,1-dimethylguanidine.
What is the SMILES notation for 2-[3-[4-(1,1-difluoroethyl)phenyl]-2-[4-(5-hydroxy-3-pyridinyl)thiophen-2-yl]-4-oxobutan-2-yl]-1,1-dimethylguanidine?
The canonical SMILES for 2-[3-[4-(1,1-difluoroethyl)phenyl]-2-[4-(5-hydroxy-3-pyridinyl)thiophen-2-yl]-4-oxobutan-2-yl]-1,1-dimethylguanidine is CN(C)/C(N)=N\C(C)(c1cc(-c2cncc(O)c2)cs1)C(C=O)c1ccc(C(C)(F)F)cc1.
What is the InChIKey of 2-[3-[4-(1,1-difluoroethyl)phenyl]-2-[4-(5-hydroxy-3-pyridinyl)thiophen-2-yl]-4-oxobutan-2-yl]-1,1-dimethylguanidine?
The InChIKey is WOLWGEKORFGSDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N4O2S/c1-23(29-22(27)30(3)4,20(13-31)15-5-7-18(8-6-15)24(2,25)26)21-10-17(14-33-21)16-9-19(32)12-28-11-16/h5-14,20,32H,1-4H3,(H2,27,29).
What are the key properties of 2-[3-[4-(1,1-difluoroethyl)phenyl]-2-[4-(5-hydroxy-3-pyridinyl)thiophen-2-yl]-4-oxobutan-2-yl]-1,1-dimethylguanidine?
2-[3-[4-(1,1-difluoroethyl)phenyl]-2-[4-(5-hydroxy-3-pyridinyl)thiophen-2-yl]-4-oxobutan-2-yl]-1,1-dimethylguanidine has a molecular weight of 472.56 g/mol, XLogP of 4.70, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(1,1-difluoroethyl)phenyl]-2-[4-(5-hydroxy-3-pyridinyl)thiophen-2-yl]-4-oxobutan-2-yl]-1,1-dimethylguanidine is sourced from PubChem (CID 145460455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).