N-[[(3aR,4R,7aS)-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyrazin-2-amine;2,2,2-trifluoroacetic acid

C19H24F3N5O2S — CID 155835788

IUPACN-[[(3aR,4R,7aS)-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyrazin-2-amine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cnc(NC[C@@H]2CCC[C@@H]3CN(Cc4nccs4)C[C@@H]32)cn1
InChIInChI=1S/C17H23N5S.C2HF3O2/c1-2-13(8-21-16-9-18-4-5-19-16)15-11-22(10-14(15)3-1)12-17-20-6-7-23-17;3-2(4,5)1(6)7/h4-7,9,13-15H,1-3,8,10-12H2,(H,19,21);(H,6,7)/t13-,14+,15+;/m0./s1
InChIKeyYXBHPCXACHDGHF-ONAKXNSWSA-N
MW443.50 g/mol
LogP3.53
Rot. Bonds5

About N-[[(3aR,4R,7aS)-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyrazin-2-amine;2,2,2-trifluoroacetic acid

N-[[(3aR,4R,7aS)-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyrazin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 155835788) has the molecular formula C19H24F3N5O2S and a molecular weight of 443.50 g/mol. Its IUPAC name is N-[[(3aR,4R,7aS)-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyrazin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[(3aR,4R,7aS)-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyrazin-2-amine;2,2,2-trifluoroacetic acid
PubChem CID155835788
Molecular FormulaC19H24F3N5O2S
Molecular Weight443.50 g/mol
Exact Mass443.16
IUPAC NameN-[[(3aR,4R,7aS)-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyrazin-2-amine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cnc(NC[C@@H]2CCC[C@@H]3CN(Cc4nccs4)C[C@@H]32)cn1
InChIInChI=1S/C17H23N5S.C2HF3O2/c1-2-13(8-21-16-9-18-4-5-19-16)15-11-22(10-14(15)3-1)12-17-20-6-7-23-17;3-2(4,5)1(6)7/h4-7,9,13-15H,1-3,8,10-12H2,(H,19,21);(H,6,7)/t13-,14+,15+;/m0./s1
InChIKeyYXBHPCXACHDGHF-ONAKXNSWSA-N
XLogP3.53
TPSA91.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[[(3aR,4R,7aS)-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyrazin-2-amine;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(3aR,4R,7aS)-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyrazin-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[(3aR,4R,7aS)-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyrazin-2-amine;2,2,2-trifluoroacetic acid (CID 155835788) is N-[[(3aR,4R,7aS)-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyrazin-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[(3aR,4R,7aS)-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyrazin-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[(3aR,4R,7aS)-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyrazin-2-amine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1cnc(NC[C@@H]2CCC[C@@H]3CN(Cc4nccs4)C[C@@H]32)cn1.
What is the InChIKey of N-[[(3aR,4R,7aS)-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyrazin-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is YXBHPCXACHDGHF-ONAKXNSWSA-N. The full InChI is InChI=1S/C17H23N5S.C2HF3O2/c1-2-13(8-21-16-9-18-4-5-19-16)15-11-22(10-14(15)3-1)12-17-20-6-7-23-17;3-2(4,5)1(6)7/h4-7,9,13-15H,1-3,8,10-12H2,(H,19,21);(H,6,7)/t13-,14+,15+;/m0./s1.
What are the key properties of N-[[(3aR,4R,7aS)-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyrazin-2-amine;2,2,2-trifluoroacetic acid?
N-[[(3aR,4R,7aS)-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyrazin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 443.50 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3aR,4R,7aS)-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyrazin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155835788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).