ethyl 3-[3-amino-6-[5-(3-amino-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)-2-methylphenyl]pyrazin-2-yl]cyclobutane-1-carboxylate

C21H23F3N4O4 — CID 150203317

IUPACethyl 3-[3-amino-6-[5-(3-amino-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)-2-methylphenyl]pyrazin-2-yl]cyclobutane-1-carboxylate
SMILESCCOC(=O)C1CC(c2nc(-c3cc(C(O)(C(N)=O)C(F)(F)F)ccc3C)cnc2N)C1
InChIInChI=1S/C21H23F3N4O4/c1-3-32-18(29)12-6-11(7-12)16-17(25)27-9-15(28-16)14-8-13(5-4-10(14)2)20(31,19(26)30)21(22,23)24/h4-5,8-9,11-12,31H,3,6-7H2,1-2H3,(H2,25,27)(H2,26,30)
InChIKeyFPYHJDYLMXOHSD-UHFFFAOYSA-N
MW452.43 g/mol
LogP2.33
Rot. Bonds6

About ethyl 3-[3-amino-6-[5-(3-amino-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)-2-methylphenyl]pyrazin-2-yl]cyclobutane-1-carboxylate

ethyl 3-[3-amino-6-[5-(3-amino-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)-2-methylphenyl]pyrazin-2-yl]cyclobutane-1-carboxylate (PubChem CID 150203317) has the molecular formula C21H23F3N4O4 and a molecular weight of 452.43 g/mol. Its IUPAC name is ethyl 3-[3-amino-6-[5-(3-amino-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)-2-methylphenyl]pyrazin-2-yl]cyclobutane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[3-amino-6-[5-(3-amino-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)-2-methylphenyl]pyrazin-2-yl]cyclobutane-1-carboxylate
PubChem CID150203317
Molecular FormulaC21H23F3N4O4
Molecular Weight452.43 g/mol
Exact Mass452.17
IUPAC Nameethyl 3-[3-amino-6-[5-(3-amino-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)-2-methylphenyl]pyrazin-2-yl]cyclobutane-1-carboxylate
SMILESCCOC(=O)C1CC(c2nc(-c3cc(C(O)(C(N)=O)C(F)(F)F)ccc3C)cnc2N)C1
InChIInChI=1S/C21H23F3N4O4/c1-3-32-18(29)12-6-11(7-12)16-17(25)27-9-15(28-16)14-8-13(5-4-10(14)2)20(31,19(26)30)21(22,23)24/h4-5,8-9,11-12,31H,3,6-7H2,1-2H3,(H2,25,27)(H2,26,30)
InChIKeyFPYHJDYLMXOHSD-UHFFFAOYSA-N
XLogP2.33
TPSA141.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.43
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-amino-6-[5-(3-amino-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)-2-methylphenyl]pyrazin-2-yl]cyclobutane-1-carboxylate?
The IUPAC name of ethyl 3-[3-amino-6-[5-(3-amino-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)-2-methylphenyl]pyrazin-2-yl]cyclobutane-1-carboxylate (CID 150203317) is ethyl 3-[3-amino-6-[5-(3-amino-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)-2-methylphenyl]pyrazin-2-yl]cyclobutane-1-carboxylate.
What is the SMILES notation for ethyl 3-[3-amino-6-[5-(3-amino-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)-2-methylphenyl]pyrazin-2-yl]cyclobutane-1-carboxylate?
The canonical SMILES for ethyl 3-[3-amino-6-[5-(3-amino-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)-2-methylphenyl]pyrazin-2-yl]cyclobutane-1-carboxylate is CCOC(=O)C1CC(c2nc(-c3cc(C(O)(C(N)=O)C(F)(F)F)ccc3C)cnc2N)C1.
What is the InChIKey of ethyl 3-[3-amino-6-[5-(3-amino-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)-2-methylphenyl]pyrazin-2-yl]cyclobutane-1-carboxylate?
The InChIKey is FPYHJDYLMXOHSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4O4/c1-3-32-18(29)12-6-11(7-12)16-17(25)27-9-15(28-16)14-8-13(5-4-10(14)2)20(31,19(26)30)21(22,23)24/h4-5,8-9,11-12,31H,3,6-7H2,1-2H3,(H2,25,27)(H2,26,30).
What are the key properties of ethyl 3-[3-amino-6-[5-(3-amino-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)-2-methylphenyl]pyrazin-2-yl]cyclobutane-1-carboxylate?
ethyl 3-[3-amino-6-[5-(3-amino-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)-2-methylphenyl]pyrazin-2-yl]cyclobutane-1-carboxylate has a molecular weight of 452.43 g/mol, XLogP of 2.33, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-amino-6-[5-(3-amino-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)-2-methylphenyl]pyrazin-2-yl]cyclobutane-1-carboxylate is sourced from PubChem (CID 150203317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).