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

C20H29F3N6O2 — CID 127021379

IUPACN-[[(3aR,4R,7aS)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-1-methylimidazol-2-amine;2,2,2-trifluoroacetic acid
SMILESCn1cc(CN2C[C@H]3CCC[C@@H](CNc4nccn4C)[C@H]3C2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N6.C2HF3O2/c1-22-7-6-19-18(22)20-9-15-4-3-5-16-12-24(13-17(15)16)11-14-8-21-23(2)10-14;3-2(4,5)1(6)7/h6-8,10,15-17H,3-5,9,11-13H2,1-2H3,(H,19,20);(H,6,7)/t15-,16+,17+;/m0./s1
InChIKeyNFJGTWKXXMCICO-NINZUIERSA-N
MW442.49 g/mol
LogP2.75
Rot. Bonds5

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

N-[[(3aR,4R,7aS)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-1-methylimidazol-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 127021379) has the molecular formula C20H29F3N6O2 and a molecular weight of 442.49 g/mol. Its IUPAC name is N-[[(3aR,4R,7aS)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-1-methylimidazol-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[(3aR,4R,7aS)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-1-methylimidazol-2-amine;2,2,2-trifluoroacetic acid
PubChem CID127021379
Molecular FormulaC20H29F3N6O2
Molecular Weight442.49 g/mol
Exact Mass442.23
IUPAC NameN-[[(3aR,4R,7aS)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-1-methylimidazol-2-amine;2,2,2-trifluoroacetic acid
SMILESCn1cc(CN2C[C@H]3CCC[C@@H](CNc4nccn4C)[C@H]3C2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N6.C2HF3O2/c1-22-7-6-19-18(22)20-9-15-4-3-5-16-12-24(13-17(15)16)11-14-8-21-23(2)10-14;3-2(4,5)1(6)7/h6-8,10,15-17H,3-5,9,11-13H2,1-2H3,(H,19,20);(H,6,7)/t15-,16+,17+;/m0./s1
InChIKeyNFJGTWKXXMCICO-NINZUIERSA-N
XLogP2.75
TPSA88.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[[(3aR,4R,7aS)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-1-methylimidazol-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-[(1-methylpyrazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-1-methylimidazol-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[(3aR,4R,7aS)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-1-methylimidazol-2-amine;2,2,2-trifluoroacetic acid (CID 127021379) is N-[[(3aR,4R,7aS)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-1-methylimidazol-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[(3aR,4R,7aS)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-1-methylimidazol-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[(3aR,4R,7aS)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-1-methylimidazol-2-amine;2,2,2-trifluoroacetic acid is Cn1cc(CN2C[C@H]3CCC[C@@H](CNc4nccn4C)[C@H]3C2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[(3aR,4R,7aS)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-1-methylimidazol-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is NFJGTWKXXMCICO-NINZUIERSA-N. The full InChI is InChI=1S/C18H28N6.C2HF3O2/c1-22-7-6-19-18(22)20-9-15-4-3-5-16-12-24(13-17(15)16)11-14-8-21-23(2)10-14;3-2(4,5)1(6)7/h6-8,10,15-17H,3-5,9,11-13H2,1-2H3,(H,19,20);(H,6,7)/t15-,16+,17+;/m0./s1.
What are the key properties of N-[[(3aR,4R,7aS)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-1-methylimidazol-2-amine;2,2,2-trifluoroacetic acid?
N-[[(3aR,4R,7aS)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-1-methylimidazol-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 442.49 g/mol, XLogP of 2.75, 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-methylpyrazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-1-methylimidazol-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127021379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).