methyl 3-amino-6-chloro-5-[(3S)-3-ethyl-4-(2,2,2-trifluoroacetyl)piperazin-1-yl]pyrazine-2-carboxylate

C14H17ClF3N5O3 — CID 58854519

IUPACmethyl 3-amino-6-chloro-5-[(3S)-3-ethyl-4-(2,2,2-trifluoroacetyl)piperazin-1-yl]pyrazine-2-carboxylate
SMILESCC[C@H]1CN(c2nc(N)c(C(=O)OC)nc2Cl)CCN1C(=O)C(F)(F)F
InChIInChI=1S/C14H17ClF3N5O3/c1-3-7-6-22(4-5-23(7)13(25)14(16,17)18)11-9(15)20-8(10(19)21-11)12(24)26-2/h7H,3-6H2,1-2H3,(H2,19,21)/t7-/m0/s1
InChIKeyZICPPWJQPXQKDP-ZETCQYMHSA-N
MW395.77 g/mol
LogP1.49
Rot. Bonds3

About methyl 3-amino-6-chloro-5-[(3S)-3-ethyl-4-(2,2,2-trifluoroacetyl)piperazin-1-yl]pyrazine-2-carboxylate

methyl 3-amino-6-chloro-5-[(3S)-3-ethyl-4-(2,2,2-trifluoroacetyl)piperazin-1-yl]pyrazine-2-carboxylate (PubChem CID 58854519) has the molecular formula C14H17ClF3N5O3 and a molecular weight of 395.77 g/mol. Its IUPAC name is methyl 3-amino-6-chloro-5-[(3S)-3-ethyl-4-(2,2,2-trifluoroacetyl)piperazin-1-yl]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-6-chloro-5-[(3S)-3-ethyl-4-(2,2,2-trifluoroacetyl)piperazin-1-yl]pyrazine-2-carboxylate
PubChem CID58854519
Molecular FormulaC14H17ClF3N5O3
Molecular Weight395.77 g/mol
Exact Mass395.10
IUPAC Namemethyl 3-amino-6-chloro-5-[(3S)-3-ethyl-4-(2,2,2-trifluoroacetyl)piperazin-1-yl]pyrazine-2-carboxylate
SMILESCC[C@H]1CN(c2nc(N)c(C(=O)OC)nc2Cl)CCN1C(=O)C(F)(F)F
InChIInChI=1S/C14H17ClF3N5O3/c1-3-7-6-22(4-5-23(7)13(25)14(16,17)18)11-9(15)20-8(10(19)21-11)12(24)26-2/h7H,3-6H2,1-2H3,(H2,19,21)/t7-/m0/s1
InChIKeyZICPPWJQPXQKDP-ZETCQYMHSA-N
XLogP1.49
TPSA101.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.77
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-6-chloro-5-[(3S)-3-ethyl-4-(2,2,2-trifluoroacetyl)piperazin-1-yl]pyrazine-2-carboxylate?
The IUPAC name of methyl 3-amino-6-chloro-5-[(3S)-3-ethyl-4-(2,2,2-trifluoroacetyl)piperazin-1-yl]pyrazine-2-carboxylate (CID 58854519) is methyl 3-amino-6-chloro-5-[(3S)-3-ethyl-4-(2,2,2-trifluoroacetyl)piperazin-1-yl]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 3-amino-6-chloro-5-[(3S)-3-ethyl-4-(2,2,2-trifluoroacetyl)piperazin-1-yl]pyrazine-2-carboxylate?
The canonical SMILES for methyl 3-amino-6-chloro-5-[(3S)-3-ethyl-4-(2,2,2-trifluoroacetyl)piperazin-1-yl]pyrazine-2-carboxylate is CC[C@H]1CN(c2nc(N)c(C(=O)OC)nc2Cl)CCN1C(=O)C(F)(F)F.
What is the InChIKey of methyl 3-amino-6-chloro-5-[(3S)-3-ethyl-4-(2,2,2-trifluoroacetyl)piperazin-1-yl]pyrazine-2-carboxylate?
The InChIKey is ZICPPWJQPXQKDP-ZETCQYMHSA-N. The full InChI is InChI=1S/C14H17ClF3N5O3/c1-3-7-6-22(4-5-23(7)13(25)14(16,17)18)11-9(15)20-8(10(19)21-11)12(24)26-2/h7H,3-6H2,1-2H3,(H2,19,21)/t7-/m0/s1.
What are the key properties of methyl 3-amino-6-chloro-5-[(3S)-3-ethyl-4-(2,2,2-trifluoroacetyl)piperazin-1-yl]pyrazine-2-carboxylate?
methyl 3-amino-6-chloro-5-[(3S)-3-ethyl-4-(2,2,2-trifluoroacetyl)piperazin-1-yl]pyrazine-2-carboxylate has a molecular weight of 395.77 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-6-chloro-5-[(3S)-3-ethyl-4-(2,2,2-trifluoroacetyl)piperazin-1-yl]pyrazine-2-carboxylate is sourced from PubChem (CID 58854519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).