3-amino-N-benzyl-6-chloro-5-[methyl(2-methylpropyl)amino]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid

C19H23ClF3N5O3 — CID 45254769

IUPAC3-amino-N-benzyl-6-chloro-5-[methyl(2-methylpropyl)amino]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)CN(C)c1nc(N)c(C(=O)NCc2ccccc2)nc1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22ClN5O.C2HF3O2/c1-11(2)10-23(3)16-14(18)21-13(15(19)22-16)17(24)20-9-12-7-5-4-6-8-12;3-2(4,5)1(6)7/h4-8,11H,9-10H2,1-3H3,(H2,19,22)(H,20,24);(H,6,7)
InChIKeyZEQGLIVUWUWPLH-UHFFFAOYSA-N
MW461.87 g/mol
LogP3.37
Rot. Bonds6

About 3-amino-N-benzyl-6-chloro-5-[methyl(2-methylpropyl)amino]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid

3-amino-N-benzyl-6-chloro-5-[methyl(2-methylpropyl)amino]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 45254769) has the molecular formula C19H23ClF3N5O3 and a molecular weight of 461.87 g/mol. Its IUPAC name is 3-amino-N-benzyl-6-chloro-5-[methyl(2-methylpropyl)amino]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-amino-N-benzyl-6-chloro-5-[methyl(2-methylpropyl)amino]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID45254769
Molecular FormulaC19H23ClF3N5O3
Molecular Weight461.87 g/mol
Exact Mass461.14
IUPAC Name3-amino-N-benzyl-6-chloro-5-[methyl(2-methylpropyl)amino]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)CN(C)c1nc(N)c(C(=O)NCc2ccccc2)nc1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22ClN5O.C2HF3O2/c1-11(2)10-23(3)16-14(18)21-13(15(19)22-16)17(24)20-9-12-7-5-4-6-8-12;3-2(4,5)1(6)7/h4-8,11H,9-10H2,1-3H3,(H2,19,22)(H,20,24);(H,6,7)
InChIKeyZEQGLIVUWUWPLH-UHFFFAOYSA-N
XLogP3.37
TPSA121.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.87
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-benzyl-6-chloro-5-[methyl(2-methylpropyl)amino]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-amino-N-benzyl-6-chloro-5-[methyl(2-methylpropyl)amino]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 45254769) is 3-amino-N-benzyl-6-chloro-5-[methyl(2-methylpropyl)amino]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-amino-N-benzyl-6-chloro-5-[methyl(2-methylpropyl)amino]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-amino-N-benzyl-6-chloro-5-[methyl(2-methylpropyl)amino]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid is CC(C)CN(C)c1nc(N)c(C(=O)NCc2ccccc2)nc1Cl.O=C(O)C(F)(F)F.
What is the InChIKey of 3-amino-N-benzyl-6-chloro-5-[methyl(2-methylpropyl)amino]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is ZEQGLIVUWUWPLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN5O.C2HF3O2/c1-11(2)10-23(3)16-14(18)21-13(15(19)22-16)17(24)20-9-12-7-5-4-6-8-12;3-2(4,5)1(6)7/h4-8,11H,9-10H2,1-3H3,(H2,19,22)(H,20,24);(H,6,7).
What are the key properties of 3-amino-N-benzyl-6-chloro-5-[methyl(2-methylpropyl)amino]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid?
3-amino-N-benzyl-6-chloro-5-[methyl(2-methylpropyl)amino]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 461.87 g/mol, XLogP of 3.37, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-benzyl-6-chloro-5-[methyl(2-methylpropyl)amino]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 45254769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).