tert-butyl 3-[[3-(5-cyano-3-pyridinyl)-2-hydroxy-4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]-3-methylazetidine-1-carboxylate

C22H24F5N3O3S — CID 177254977

IUPACtert-butyl 3-[[3-(5-cyano-3-pyridinyl)-2-hydroxy-4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]-3-methylazetidine-1-carboxylate
SMILESCC1(Cc2ccc(S(F)(F)(F)(F)F)c(-c3cncc(C#N)c3)c2O)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C22H24F5N3O3S/c1-21(2,3)33-20(32)30-12-22(4,13-30)8-15-5-6-17(34(23,24,25,26)27)18(19(15)31)16-7-14(9-28)10-29-11-16/h5-7,10-11,31H,8,12-13H2,1-4H3
InChIKeyFPWHTUCDLFLCFZ-UHFFFAOYSA-N
MW505.51 g/mol
LogP6.78
Rot. Bonds4

About tert-butyl 3-[[3-(5-cyano-3-pyridinyl)-2-hydroxy-4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]-3-methylazetidine-1-carboxylate

tert-butyl 3-[[3-(5-cyano-3-pyridinyl)-2-hydroxy-4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]-3-methylazetidine-1-carboxylate (PubChem CID 177254977) has the molecular formula C22H24F5N3O3S and a molecular weight of 505.51 g/mol. Its IUPAC name is tert-butyl 3-[[3-(5-cyano-3-pyridinyl)-2-hydroxy-4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]-3-methylazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[3-(5-cyano-3-pyridinyl)-2-hydroxy-4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]-3-methylazetidine-1-carboxylate
PubChem CID177254977
Molecular FormulaC22H24F5N3O3S
Molecular Weight505.51 g/mol
Exact Mass505.15
IUPAC Nametert-butyl 3-[[3-(5-cyano-3-pyridinyl)-2-hydroxy-4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]-3-methylazetidine-1-carboxylate
SMILESCC1(Cc2ccc(S(F)(F)(F)(F)F)c(-c3cncc(C#N)c3)c2O)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C22H24F5N3O3S/c1-21(2,3)33-20(32)30-12-22(4,13-30)8-15-5-6-17(34(23,24,25,26)27)18(19(15)31)16-7-14(9-28)10-29-11-16/h5-7,10-11,31H,8,12-13H2,1-4H3
InChIKeyFPWHTUCDLFLCFZ-UHFFFAOYSA-N
XLogP6.78
TPSA86.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.51
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-[[3-(5-cyano-3-pyridinyl)-2-hydroxy-4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]-3-methylazetidine-1-carboxylate 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 tert-butyl 3-[[3-(5-cyano-3-pyridinyl)-2-hydroxy-4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]-3-methylazetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[3-(5-cyano-3-pyridinyl)-2-hydroxy-4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]-3-methylazetidine-1-carboxylate (CID 177254977) is tert-butyl 3-[[3-(5-cyano-3-pyridinyl)-2-hydroxy-4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]-3-methylazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[3-(5-cyano-3-pyridinyl)-2-hydroxy-4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]-3-methylazetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[3-(5-cyano-3-pyridinyl)-2-hydroxy-4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]-3-methylazetidine-1-carboxylate is CC1(Cc2ccc(S(F)(F)(F)(F)F)c(-c3cncc(C#N)c3)c2O)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[[3-(5-cyano-3-pyridinyl)-2-hydroxy-4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]-3-methylazetidine-1-carboxylate?
The InChIKey is FPWHTUCDLFLCFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F5N3O3S/c1-21(2,3)33-20(32)30-12-22(4,13-30)8-15-5-6-17(34(23,24,25,26)27)18(19(15)31)16-7-14(9-28)10-29-11-16/h5-7,10-11,31H,8,12-13H2,1-4H3.
What are the key properties of tert-butyl 3-[[3-(5-cyano-3-pyridinyl)-2-hydroxy-4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]-3-methylazetidine-1-carboxylate?
tert-butyl 3-[[3-(5-cyano-3-pyridinyl)-2-hydroxy-4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]-3-methylazetidine-1-carboxylate has a molecular weight of 505.51 g/mol, XLogP of 6.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[3-(5-cyano-3-pyridinyl)-2-hydroxy-4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]-3-methylazetidine-1-carboxylate is sourced from PubChem (CID 177254977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).