tert-butyl N-[(2S)-2-[3-[(3-carbamoyl-6-chloro-5-ethylpyrazin-2-yl)amino]-5-fluorophenoxy]propyl]carbamate

C21H27ClFN5O4 — CID 167487352

IUPACtert-butyl N-[(2S)-2-[3-[(3-carbamoyl-6-chloro-5-ethylpyrazin-2-yl)amino]-5-fluorophenoxy]propyl]carbamate
SMILESCCc1nc(C(N)=O)c(Nc2cc(F)cc(O[C@@H](C)CNC(=O)OC(C)(C)C)c2)nc1Cl
InChIInChI=1S/C21H27ClFN5O4/c1-6-15-17(22)28-19(16(27-15)18(24)29)26-13-7-12(23)8-14(9-13)31-11(2)10-25-20(30)32-21(3,4)5/h7-9,11H,6,10H2,1-5H3,(H2,24,29)(H,25,30)(H,26,28)/t11-/m0/s1
InChIKeyGLIFMVUNVSGDLA-NSHDSACASA-N
MW467.93 g/mol
LogP3.97
Rot. Bonds8

About tert-butyl N-[(2S)-2-[3-[(3-carbamoyl-6-chloro-5-ethylpyrazin-2-yl)amino]-5-fluorophenoxy]propyl]carbamate

tert-butyl N-[(2S)-2-[3-[(3-carbamoyl-6-chloro-5-ethylpyrazin-2-yl)amino]-5-fluorophenoxy]propyl]carbamate (PubChem CID 167487352) has the molecular formula C21H27ClFN5O4 and a molecular weight of 467.93 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-[3-[(3-carbamoyl-6-chloro-5-ethylpyrazin-2-yl)amino]-5-fluorophenoxy]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-2-[3-[(3-carbamoyl-6-chloro-5-ethylpyrazin-2-yl)amino]-5-fluorophenoxy]propyl]carbamate
PubChem CID167487352
Molecular FormulaC21H27ClFN5O4
Molecular Weight467.93 g/mol
Exact Mass467.17
IUPAC Nametert-butyl N-[(2S)-2-[3-[(3-carbamoyl-6-chloro-5-ethylpyrazin-2-yl)amino]-5-fluorophenoxy]propyl]carbamate
SMILESCCc1nc(C(N)=O)c(Nc2cc(F)cc(O[C@@H](C)CNC(=O)OC(C)(C)C)c2)nc1Cl
InChIInChI=1S/C21H27ClFN5O4/c1-6-15-17(22)28-19(16(27-15)18(24)29)26-13-7-12(23)8-14(9-13)31-11(2)10-25-20(30)32-21(3,4)5/h7-9,11H,6,10H2,1-5H3,(H2,24,29)(H,25,30)(H,26,28)/t11-/m0/s1
InChIKeyGLIFMVUNVSGDLA-NSHDSACASA-N
XLogP3.97
TPSA128.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.93
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[(2S)-2-[3-[(3-carbamoyl-6-chloro-5-ethylpyrazin-2-yl)amino]-5-fluorophenoxy]propyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(2S)-2-[3-[(3-carbamoyl-6-chloro-5-ethylpyrazin-2-yl)amino]phenyl]propyl]carbamate
CID 168970522
3-anilino-5-chloro-6-ethylpyrazine-2-carboxamide
CID 155756328
tert-butyl N-[(2R)-2-[3-[[3-[amino(hydroxy)methyl]-6-chloro-5-ethylpyrazin-2-yl]amino]phenyl]propyl]carbamate
CID 168970557
tert-butyl 4-[4-[(3-carbamoyl-6-chloro-5-ethylpyrazin-2-yl)amino]phenyl]piperazine-1-carboxylate
CID 88569552
tert-butyl N-[2-(2-ethyl-4,6-difluorophenoxy)propyl]carbamate
CID 142279103
tert-butyl N-[2-(4-fluoro-2-propan-2-ylphenoxy)propyl]carbamate
CID 145230413
tert-butyl N-[2-(2-ethyl-4,6-difluorophenoxy)propyl]carbamate;fluoroethane
CID 142279124
tert-butyl N-[2-[2-[(1R)-1-aminoethyl]-4-fluorophenoxy]propyl]carbamate
CID 133080612
3-[3-(2-aminoethyl)anilino]-5-chloro-6-ethylpyrazine-2-carboxamide
CID 167487007
tert-butyl N-[1-[2-[3-[[3-carbamoyl-5-ethyl-6-(propan-2-ylamino)pyrazin-2-yl]amino]phenyl]ethylamino]-2-hydroxy-1-oxopropan-2-yl]carbamate
CID 170347316
5-chloro-6-ethyl-3-(2-methylsulfonylanilino)pyrazine-2-carboxamide
CID 88569686
tert-butyl N-[(2S)-2-(4-fluoro-2-formylphenoxy)propyl]carbamate
CID 134814530

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-2-[3-[(3-carbamoyl-6-chloro-5-ethylpyrazin-2-yl)amino]-5-fluorophenoxy]propyl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-2-[3-[(3-carbamoyl-6-chloro-5-ethylpyrazin-2-yl)amino]-5-fluorophenoxy]propyl]carbamate (CID 167487352) is tert-butyl N-[(2S)-2-[3-[(3-carbamoyl-6-chloro-5-ethylpyrazin-2-yl)amino]-5-fluorophenoxy]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-2-[3-[(3-carbamoyl-6-chloro-5-ethylpyrazin-2-yl)amino]-5-fluorophenoxy]propyl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-2-[3-[(3-carbamoyl-6-chloro-5-ethylpyrazin-2-yl)amino]-5-fluorophenoxy]propyl]carbamate is CCc1nc(C(N)=O)c(Nc2cc(F)cc(O[C@@H](C)CNC(=O)OC(C)(C)C)c2)nc1Cl.
What is the InChIKey of tert-butyl N-[(2S)-2-[3-[(3-carbamoyl-6-chloro-5-ethylpyrazin-2-yl)amino]-5-fluorophenoxy]propyl]carbamate?
The InChIKey is GLIFMVUNVSGDLA-NSHDSACASA-N. The full InChI is InChI=1S/C21H27ClFN5O4/c1-6-15-17(22)28-19(16(27-15)18(24)29)26-13-7-12(23)8-14(9-13)31-11(2)10-25-20(30)32-21(3,4)5/h7-9,11H,6,10H2,1-5H3,(H2,24,29)(H,25,30)(H,26,28)/t11-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-2-[3-[(3-carbamoyl-6-chloro-5-ethylpyrazin-2-yl)amino]-5-fluorophenoxy]propyl]carbamate?
tert-butyl N-[(2S)-2-[3-[(3-carbamoyl-6-chloro-5-ethylpyrazin-2-yl)amino]-5-fluorophenoxy]propyl]carbamate has a molecular weight of 467.93 g/mol, XLogP of 3.97, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-2-[3-[(3-carbamoyl-6-chloro-5-ethylpyrazin-2-yl)amino]-5-fluorophenoxy]propyl]carbamate is sourced from PubChem (CID 167487352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).