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

C18H23F3N6O2S — CID 127023271

IUPACN-[[(3aR,4R,7aS)-2-(thiadiazol-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cnc(NC[C@@H]2CCC[C@@H]3CN(Cc4csnn4)C[C@@H]32)nc1
InChIInChI=1S/C16H22N6S.C2HF3O2/c1-3-12(7-19-16-17-5-2-6-18-16)15-10-22(8-13(15)4-1)9-14-11-23-21-20-14;3-2(4,5)1(6)7/h2,5-6,11-13,15H,1,3-4,7-10H2,(H,17,18,19);(H,6,7)/t12-,13+,15+;/m0./s1
InChIKeyIFICFBGSIRYBMX-RAFLFFCLSA-N
MW444.48 g/mol
LogP2.92
Rot. Bonds5

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

N-[[(3aR,4R,7aS)-2-(thiadiazol-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 127023271) has the molecular formula C18H23F3N6O2S and a molecular weight of 444.48 g/mol. Its IUPAC name is N-[[(3aR,4R,7aS)-2-(thiadiazol-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[(3aR,4R,7aS)-2-(thiadiazol-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
PubChem CID127023271
Molecular FormulaC18H23F3N6O2S
Molecular Weight444.48 g/mol
Exact Mass444.16
IUPAC NameN-[[(3aR,4R,7aS)-2-(thiadiazol-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cnc(NC[C@@H]2CCC[C@@H]3CN(Cc4csnn4)C[C@@H]32)nc1
InChIInChI=1S/C16H22N6S.C2HF3O2/c1-3-12(7-19-16-17-5-2-6-18-16)15-10-22(8-13(15)4-1)9-14-11-23-21-20-14;3-2(4,5)1(6)7/h2,5-6,11-13,15H,1,3-4,7-10H2,(H,17,18,19);(H,6,7)/t12-,13+,15+;/m0./s1
InChIKeyIFICFBGSIRYBMX-RAFLFFCLSA-N
XLogP2.92
TPSA104.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.48
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[(3aR,4R,7aS)-2-(thiadiazol-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[(3aR,4R,7aS)-2-(thiadiazol-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (CID 127023271) is N-[[(3aR,4R,7aS)-2-(thiadiazol-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[(3aR,4R,7aS)-2-(thiadiazol-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[(3aR,4R,7aS)-2-(thiadiazol-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1cnc(NC[C@@H]2CCC[C@@H]3CN(Cc4csnn4)C[C@@H]32)nc1.
What is the InChIKey of N-[[(3aR,4R,7aS)-2-(thiadiazol-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is IFICFBGSIRYBMX-RAFLFFCLSA-N. The full InChI is InChI=1S/C16H22N6S.C2HF3O2/c1-3-12(7-19-16-17-5-2-6-18-16)15-10-22(8-13(15)4-1)9-14-11-23-21-20-14;3-2(4,5)1(6)7/h2,5-6,11-13,15H,1,3-4,7-10H2,(H,17,18,19);(H,6,7)/t12-,13+,15+;/m0./s1.
What are the key properties of N-[[(3aR,4R,7aS)-2-(thiadiazol-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
N-[[(3aR,4R,7aS)-2-(thiadiazol-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 444.48 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3aR,4R,7aS)-2-(thiadiazol-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127023271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).