tert-butyl N-[4-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-2-en-2-yl]carbamate;ethane;fluoromethane

C26H32ClF3N4O4S — CID 142379311

IUPACtert-butyl N-[4-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-2-en-2-yl]carbamate;ethane;fluoromethane
SMILESCC.CC(C)(C)OC(=O)NC1=NC(c2cc(/C=C(\F)c3cnc(Cl)cn3)ccc2F)C2CCC1S2(=O)=O.CF
InChIInChI=1S/C23H23ClF2N4O4S.C2H6.CH3F/c1-23(2,3)34-22(31)30-21-18-7-6-17(35(18,32)33)20(29-21)13-8-12(4-5-14(13)25)9-15(26)16-10-28-19(24)11-27-16;2*1-2/h4-5,8-11,17-18,20H,6-7H2,1-3H3,(H,29,30,31);1-2H3;1H3/b15-9-;;
InChIKeyLFKUXVJZJWHAFK-OCVBWICTSA-N
MW589.08 g/mol
LogP6.27
Rot. Bonds3

About tert-butyl N-[4-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-2-en-2-yl]carbamate;ethane;fluoromethane

tert-butyl N-[4-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-2-en-2-yl]carbamate;ethane;fluoromethane (PubChem CID 142379311) has the molecular formula C26H32ClF3N4O4S and a molecular weight of 589.08 g/mol. Its IUPAC name is tert-butyl N-[4-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-2-en-2-yl]carbamate;ethane;fluoromethane.

Molecular Properties

Compound Nametert-butyl N-[4-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-2-en-2-yl]carbamate;ethane;fluoromethane
PubChem CID142379311
Molecular FormulaC26H32ClF3N4O4S
Molecular Weight589.08 g/mol
Exact Mass588.18
IUPAC Nametert-butyl N-[4-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-2-en-2-yl]carbamate;ethane;fluoromethane
SMILESCC.CC(C)(C)OC(=O)NC1=NC(c2cc(/C=C(\F)c3cnc(Cl)cn3)ccc2F)C2CCC1S2(=O)=O.CF
InChIInChI=1S/C23H23ClF2N4O4S.C2H6.CH3F/c1-23(2,3)34-22(31)30-21-18-7-6-17(35(18,32)33)20(29-21)13-8-12(4-5-14(13)25)9-15(26)16-10-28-19(24)11-27-16;2*1-2/h4-5,8-11,17-18,20H,6-7H2,1-3H3,(H,29,30,31);1-2H3;1H3/b15-9-;;
InChIKeyLFKUXVJZJWHAFK-OCVBWICTSA-N
XLogP6.27
TPSA110.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.08
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[4-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-2-en-2-yl]carbamate;ethane;fluoromethane 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

4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-enoxypyrazin-2-yl)ethenyl]phenyl]-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-2-en-2-amine;fluoromethane
CID 142379378
tert-butyl N-[(5R)-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2,3-difluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate
CID 135144005
ditert-butyl 2-amino-4-[5-[2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-5,5-difluoro-4-methyl-1,3-oxazine-6,6-dicarboxylate
CID 135125708
(3R)-3-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-2-fluoro-3,5,6,6-tetramethyl-2H-1,4-thiazine 1,1-dioxide
CID 162008721
tert-butyl N-[(7R)-7-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-yl]carbamate
CID 142379276
(8R)-8-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-5,8-dimethyl-4,4-dioxo-4λ6-thia-5,7-diazaspiro[2.5]oct-6-en-6-amine
CID 135125041
[(3S)-2-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-3-methylcyclopropyl] N-fluorosulfanyl-N,N'-dimethylcarbamimidothioate
CID 145255499
5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 145255097
4-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5,6-dihydro-4H-1,3-thiazin-2-amine
CID 142379093
methyl (1S,5S,6S)-5-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate
CID 140892563
tert-butyl N-[C-[2-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-3-methylcyclopropyl]sulfanyl-N-methylcarbonimidoyl]carbamate
CID 145255357
(1S,5S,6S)-5-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylic acid
CID 126557225

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-2-en-2-yl]carbamate;ethane;fluoromethane?
The IUPAC name of tert-butyl N-[4-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-2-en-2-yl]carbamate;ethane;fluoromethane (CID 142379311) is tert-butyl N-[4-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-2-en-2-yl]carbamate;ethane;fluoromethane.
What is the SMILES notation for tert-butyl N-[4-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-2-en-2-yl]carbamate;ethane;fluoromethane?
The canonical SMILES for tert-butyl N-[4-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-2-en-2-yl]carbamate;ethane;fluoromethane is CC.CC(C)(C)OC(=O)NC1=NC(c2cc(/C=C(\F)c3cnc(Cl)cn3)ccc2F)C2CCC1S2(=O)=O.CF.
What is the InChIKey of tert-butyl N-[4-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-2-en-2-yl]carbamate;ethane;fluoromethane?
The InChIKey is LFKUXVJZJWHAFK-OCVBWICTSA-N. The full InChI is InChI=1S/C23H23ClF2N4O4S.C2H6.CH3F/c1-23(2,3)34-22(31)30-21-18-7-6-17(35(18,32)33)20(29-21)13-8-12(4-5-14(13)25)9-15(26)16-10-28-19(24)11-27-16;2*1-2/h4-5,8-11,17-18,20H,6-7H2,1-3H3,(H,29,30,31);1-2H3;1H3/b15-9-;;.
What are the key properties of tert-butyl N-[4-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-2-en-2-yl]carbamate;ethane;fluoromethane?
tert-butyl N-[4-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-2-en-2-yl]carbamate;ethane;fluoromethane has a molecular weight of 589.08 g/mol, XLogP of 6.27, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-2-en-2-yl]carbamate;ethane;fluoromethane is sourced from PubChem (CID 142379311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).