3-amino-6-chloro-5-[methyl(2-methylpropyl)amino]-N-piperidin-4-ylpyrazine-2-carboxamide;2,2,2-trifluoroacetic acid

C17H26ClF3N6O3 — CID 45255605

IUPAC3-amino-6-chloro-5-[methyl(2-methylpropyl)amino]-N-piperidin-4-ylpyrazine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)CN(C)c1nc(N)c(C(=O)NC2CCNCC2)nc1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C15H25ClN6O.C2HF3O2/c1-9(2)8-22(3)14-12(16)20-11(13(17)21-14)15(23)19-10-4-6-18-7-5-10;3-2(4,5)1(6)7/h9-10,18H,4-8H2,1-3H3,(H2,17,21)(H,19,23);(H,6,7)
InChIKeyFIMALMIPPQWJHL-UHFFFAOYSA-N
MW454.88 g/mol
LogP1.92
Rot. Bonds5

About 3-amino-6-chloro-5-[methyl(2-methylpropyl)amino]-N-piperidin-4-ylpyrazine-2-carboxamide;2,2,2-trifluoroacetic acid

3-amino-6-chloro-5-[methyl(2-methylpropyl)amino]-N-piperidin-4-ylpyrazine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 45255605) has the molecular formula C17H26ClF3N6O3 and a molecular weight of 454.88 g/mol. Its IUPAC name is 3-amino-6-chloro-5-[methyl(2-methylpropyl)amino]-N-piperidin-4-ylpyrazine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-amino-6-chloro-5-[methyl(2-methylpropyl)amino]-N-piperidin-4-ylpyrazine-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID45255605
Molecular FormulaC17H26ClF3N6O3
Molecular Weight454.88 g/mol
Exact Mass454.17
IUPAC Name3-amino-6-chloro-5-[methyl(2-methylpropyl)amino]-N-piperidin-4-ylpyrazine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)CN(C)c1nc(N)c(C(=O)NC2CCNCC2)nc1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C15H25ClN6O.C2HF3O2/c1-9(2)8-22(3)14-12(16)20-11(13(17)21-14)15(23)19-10-4-6-18-7-5-10;3-2(4,5)1(6)7/h9-10,18H,4-8H2,1-3H3,(H2,17,21)(H,19,23);(H,6,7)
InChIKeyFIMALMIPPQWJHL-UHFFFAOYSA-N
XLogP1.92
TPSA133.47 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.88
LogP ≤ 51.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-chloro-5-[methyl(2-methylpropyl)amino]-N-piperidin-4-ylpyrazine-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-amino-6-chloro-5-[methyl(2-methylpropyl)amino]-N-piperidin-4-ylpyrazine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 45255605) is 3-amino-6-chloro-5-[methyl(2-methylpropyl)amino]-N-piperidin-4-ylpyrazine-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-amino-6-chloro-5-[methyl(2-methylpropyl)amino]-N-piperidin-4-ylpyrazine-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-amino-6-chloro-5-[methyl(2-methylpropyl)amino]-N-piperidin-4-ylpyrazine-2-carboxamide;2,2,2-trifluoroacetic acid is CC(C)CN(C)c1nc(N)c(C(=O)NC2CCNCC2)nc1Cl.O=C(O)C(F)(F)F.
What is the InChIKey of 3-amino-6-chloro-5-[methyl(2-methylpropyl)amino]-N-piperidin-4-ylpyrazine-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is FIMALMIPPQWJHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25ClN6O.C2HF3O2/c1-9(2)8-22(3)14-12(16)20-11(13(17)21-14)15(23)19-10-4-6-18-7-5-10;3-2(4,5)1(6)7/h9-10,18H,4-8H2,1-3H3,(H2,17,21)(H,19,23);(H,6,7).
What are the key properties of 3-amino-6-chloro-5-[methyl(2-methylpropyl)amino]-N-piperidin-4-ylpyrazine-2-carboxamide;2,2,2-trifluoroacetic acid?
3-amino-6-chloro-5-[methyl(2-methylpropyl)amino]-N-piperidin-4-ylpyrazine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 454.88 g/mol, XLogP of 1.92, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-chloro-5-[methyl(2-methylpropyl)amino]-N-piperidin-4-ylpyrazine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 45255605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).