tert-butyl N-[(4-cyano-2-ethylsulfinylphenyl)-[5-oxo-2-[[2-(trifluoromethyl)-4-pyridinyl]amino]cyclopenten-1-yl]methyl]carbamate

C26H27F3N4O4S — CID 139501328

IUPACtert-butyl N-[(4-cyano-2-ethylsulfinylphenyl)-[5-oxo-2-[[2-(trifluoromethyl)-4-pyridinyl]amino]cyclopenten-1-yl]methyl]carbamate
SMILESCCS(=O)c1cc(C#N)ccc1C(NC(=O)OC(C)(C)C)C1=C(Nc2ccnc(C(F)(F)F)c2)CCC1=O
InChIInChI=1S/C26H27F3N4O4S/c1-5-38(36)20-12-15(14-30)6-7-17(20)23(33-24(35)37-25(2,3)4)22-18(8-9-19(22)34)32-16-10-11-31-21(13-16)26(27,28)29/h6-7,10-13,23H,5,8-9H2,1-4H3,(H,31,32)(H,33,35)
InChIKeyHHXNFYFEFDHOFD-UHFFFAOYSA-N
MW548.59 g/mol
LogP5.39
Rot. Bonds7

About tert-butyl N-[(4-cyano-2-ethylsulfinylphenyl)-[5-oxo-2-[[2-(trifluoromethyl)-4-pyridinyl]amino]cyclopenten-1-yl]methyl]carbamate

tert-butyl N-[(4-cyano-2-ethylsulfinylphenyl)-[5-oxo-2-[[2-(trifluoromethyl)-4-pyridinyl]amino]cyclopenten-1-yl]methyl]carbamate (PubChem CID 139501328) has the molecular formula C26H27F3N4O4S and a molecular weight of 548.59 g/mol. Its IUPAC name is tert-butyl N-[(4-cyano-2-ethylsulfinylphenyl)-[5-oxo-2-[[2-(trifluoromethyl)-4-pyridinyl]amino]cyclopenten-1-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4-cyano-2-ethylsulfinylphenyl)-[5-oxo-2-[[2-(trifluoromethyl)-4-pyridinyl]amino]cyclopenten-1-yl]methyl]carbamate
PubChem CID139501328
Molecular FormulaC26H27F3N4O4S
Molecular Weight548.59 g/mol
Exact Mass548.17
IUPAC Nametert-butyl N-[(4-cyano-2-ethylsulfinylphenyl)-[5-oxo-2-[[2-(trifluoromethyl)-4-pyridinyl]amino]cyclopenten-1-yl]methyl]carbamate
SMILESCCS(=O)c1cc(C#N)ccc1C(NC(=O)OC(C)(C)C)C1=C(Nc2ccnc(C(F)(F)F)c2)CCC1=O
InChIInChI=1S/C26H27F3N4O4S/c1-5-38(36)20-12-15(14-30)6-7-17(20)23(33-24(35)37-25(2,3)4)22-18(8-9-19(22)34)32-16-10-11-31-21(13-16)26(27,28)29/h6-7,10-13,23H,5,8-9H2,1-4H3,(H,31,32)(H,33,35)
InChIKeyHHXNFYFEFDHOFD-UHFFFAOYSA-N
XLogP5.39
TPSA121.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.59
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[(4-cyano-2-ethylsulfinylphenyl)-[5-oxo-2-[[2-(trifluoromethyl)-4-pyridinyl]amino]cyclopenten-1-yl]methyl]carbamate with MolForge

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

Launch Full Analysis

Related Compounds

tert-butyl N-[(S)-(2-bromo-4-cyanophenyl)-[6-oxo-2-[3-(trifluoromethyl)anilino]cyclohexen-1-yl]methyl]carbamate
CID 126718510
[1-(4-cyano-2-methylsulfonylphenyl)-2,2-dimethyl-1-[5-oxo-2-[[2-(trifluoromethyl)-4-pyridinyl]amino]cyclopenten-1-yl]propyl]carbamic acid
CID 122701099
3-[(tert-butylamino)methyl]-4-[[hydroxy(methyl)amino]-[5-oxo-2-[3-(trifluoromethyl)anilino]cyclopenten-1-yl]methyl]benzonitrile
CID 145008060
tert-butyl N-[(4-cyano-2-methylsulfinylphenyl)-phenylsulfanylmethyl]carbamate
CID 138630913
4-[1-[5-oxo-2-[3-(trifluoromethyl)anilino]cyclopenten-1-yl]ethyl]benzonitrile
CID 90326462
4-[amino-[2-[[2-(fluoromethyl)-4-pyridinyl]amino]-6-oxocyclohexen-1-yl]methyl]-3-methylsulfonylbenzonitrile
CID 90381291
6-[amino-[5-oxo-2-[3-(trifluoromethyl)anilino]cyclopenten-1-yl]methyl]pyridine-3-carbonitrile
CID 90327823
tert-butyl N-[1-[2-(trifluoromethyl)-4-pyridinyl]piperidin-4-yl]carbamate
CID 67342449
tert-butyl N-(4-cyano-2-methylsulfonylphenyl)-N-[[2-[3-(difluoromethyl)anilino]-5-oxocyclopenten-1-yl]methyl]carbamate
CID 131735050
tert-butyl N-[3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octan-8-yl]carbamate
CID 129216529
tert-butyl N-[(5S)-3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octan-8-yl]carbamate
CID 129233094
1-[(4-cyano-2-fluorophenyl)-(2-ethoxy-6-oxocyclohexen-1-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea;triethyloxidanium;tetrafluoroborate
CID 160872987

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4-cyano-2-ethylsulfinylphenyl)-[5-oxo-2-[[2-(trifluoromethyl)-4-pyridinyl]amino]cyclopenten-1-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[(4-cyano-2-ethylsulfinylphenyl)-[5-oxo-2-[[2-(trifluoromethyl)-4-pyridinyl]amino]cyclopenten-1-yl]methyl]carbamate (CID 139501328) is tert-butyl N-[(4-cyano-2-ethylsulfinylphenyl)-[5-oxo-2-[[2-(trifluoromethyl)-4-pyridinyl]amino]cyclopenten-1-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(4-cyano-2-ethylsulfinylphenyl)-[5-oxo-2-[[2-(trifluoromethyl)-4-pyridinyl]amino]cyclopenten-1-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[(4-cyano-2-ethylsulfinylphenyl)-[5-oxo-2-[[2-(trifluoromethyl)-4-pyridinyl]amino]cyclopenten-1-yl]methyl]carbamate is CCS(=O)c1cc(C#N)ccc1C(NC(=O)OC(C)(C)C)C1=C(Nc2ccnc(C(F)(F)F)c2)CCC1=O.
What is the InChIKey of tert-butyl N-[(4-cyano-2-ethylsulfinylphenyl)-[5-oxo-2-[[2-(trifluoromethyl)-4-pyridinyl]amino]cyclopenten-1-yl]methyl]carbamate?
The InChIKey is HHXNFYFEFDHOFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N4O4S/c1-5-38(36)20-12-15(14-30)6-7-17(20)23(33-24(35)37-25(2,3)4)22-18(8-9-19(22)34)32-16-10-11-31-21(13-16)26(27,28)29/h6-7,10-13,23H,5,8-9H2,1-4H3,(H,31,32)(H,33,35).
What are the key properties of tert-butyl N-[(4-cyano-2-ethylsulfinylphenyl)-[5-oxo-2-[[2-(trifluoromethyl)-4-pyridinyl]amino]cyclopenten-1-yl]methyl]carbamate?
tert-butyl N-[(4-cyano-2-ethylsulfinylphenyl)-[5-oxo-2-[[2-(trifluoromethyl)-4-pyridinyl]amino]cyclopenten-1-yl]methyl]carbamate has a molecular weight of 548.59 g/mol, XLogP of 5.39, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4-cyano-2-ethylsulfinylphenyl)-[5-oxo-2-[[2-(trifluoromethyl)-4-pyridinyl]amino]cyclopenten-1-yl]methyl]carbamate is sourced from PubChem (CID 139501328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).