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

C17H21ClF3N5O3S — CID 45255984

IUPAC3-amino-6-chloro-5-[methyl(2-methylpropyl)amino]-N-(thiophen-2-ylmethyl)pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)CN(C)c1nc(N)c(C(=O)NCc2cccs2)nc1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C15H20ClN5OS.C2HF3O2/c1-9(2)8-21(3)14-12(16)19-11(13(17)20-14)15(22)18-7-10-5-4-6-23-10;3-2(4,5)1(6)7/h4-6,9H,7-8H2,1-3H3,(H2,17,20)(H,18,22);(H,6,7)
InChIKeyWMLYXFKBZOTAOF-UHFFFAOYSA-N
MW467.90 g/mol
LogP3.43
Rot. Bonds6

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

3-amino-6-chloro-5-[methyl(2-methylpropyl)amino]-N-(thiophen-2-ylmethyl)pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 45255984) has the molecular formula C17H21ClF3N5O3S and a molecular weight of 467.90 g/mol. Its IUPAC name is 3-amino-6-chloro-5-[methyl(2-methylpropyl)amino]-N-(thiophen-2-ylmethyl)pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-amino-6-chloro-5-[methyl(2-methylpropyl)amino]-N-(thiophen-2-ylmethyl)pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID45255984
Molecular FormulaC17H21ClF3N5O3S
Molecular Weight467.90 g/mol
Exact Mass467.10
IUPAC Name3-amino-6-chloro-5-[methyl(2-methylpropyl)amino]-N-(thiophen-2-ylmethyl)pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)CN(C)c1nc(N)c(C(=O)NCc2cccs2)nc1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C15H20ClN5OS.C2HF3O2/c1-9(2)8-21(3)14-12(16)19-11(13(17)20-14)15(22)18-7-10-5-4-6-23-10;3-2(4,5)1(6)7/h4-6,9H,7-8H2,1-3H3,(H2,17,20)(H,18,22);(H,6,7)
InChIKeyWMLYXFKBZOTAOF-UHFFFAOYSA-N
XLogP3.43
TPSA121.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.90
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-amino-6-chloro-5-[methyl(2-methylpropyl)amino]-N-phenylpyrazine-2-carboxamide
CID 45254967
methyl 3-[[3-amino-6-chloro-5-[methyl(2-methylpropyl)amino]pyrazine-2-carbonyl]amino]benzoate;2,2,2-trifluoroacetic acid
CID 87387276
3-amino-6-chloro-5-[methyl(2-methylpropyl)amino]-N-pyridin-4-ylpyrazine-2-carboxamide
CID 45255801
(2R)-2-[methyl(2-methylpropyl)amino]-N-(thiophen-2-ylmethyl)propanamide
CID 95236096
6-(thiophen-2-ylmethylcarbamoyl)pyridine-2-carboxylic acid
CID 43558368
2-[2-methylpropyl(thiophen-2-ylmethylcarbamoyl)amino]acetic acid
CID 63065790
7,8-dimethyl-N-(thiophen-2-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155839386
2-(thiophen-2-ylmethylcarbamoyl)-1,3-thiazole-4-carboxylic acid
CID 116696608
2-[methyl(1-thiophen-2-ylethyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 51271574
5-methyl-2-propan-2-yl-N-(thiophen-2-ylmethyl)-1,3-oxazole-4-carboxamide
CID 53195229
2-(1-aminoethyl)-N-(thiophen-2-ylmethyl)-1,3-thiazole-4-carboxamide
CID 3832023
6-fluoro-N-(thiophen-2-ylmethyl)pyridine-2-carboxamide
CID 115496761

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-chloro-5-[methyl(2-methylpropyl)amino]-N-(thiophen-2-ylmethyl)pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-amino-6-chloro-5-[methyl(2-methylpropyl)amino]-N-(thiophen-2-ylmethyl)pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 45255984) is 3-amino-6-chloro-5-[methyl(2-methylpropyl)amino]-N-(thiophen-2-ylmethyl)pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-amino-6-chloro-5-[methyl(2-methylpropyl)amino]-N-(thiophen-2-ylmethyl)pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-amino-6-chloro-5-[methyl(2-methylpropyl)amino]-N-(thiophen-2-ylmethyl)pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid is CC(C)CN(C)c1nc(N)c(C(=O)NCc2cccs2)nc1Cl.O=C(O)C(F)(F)F.
What is the InChIKey of 3-amino-6-chloro-5-[methyl(2-methylpropyl)amino]-N-(thiophen-2-ylmethyl)pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is WMLYXFKBZOTAOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN5OS.C2HF3O2/c1-9(2)8-21(3)14-12(16)19-11(13(17)20-14)15(22)18-7-10-5-4-6-23-10;3-2(4,5)1(6)7/h4-6,9H,7-8H2,1-3H3,(H2,17,20)(H,18,22);(H,6,7).
What are the key properties of 3-amino-6-chloro-5-[methyl(2-methylpropyl)amino]-N-(thiophen-2-ylmethyl)pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid?
3-amino-6-chloro-5-[methyl(2-methylpropyl)amino]-N-(thiophen-2-ylmethyl)pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 467.90 g/mol, XLogP of 3.43, 6 rotatable bonds, 3 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-(thiophen-2-ylmethyl)pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 45255984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).