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

C19H25F3N6O2 — CID 127022424

IUPACN-[[(3aR,4R,7aS)-2-(1H-pyrazol-5-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(Cc4ccn[nH]4)C[C@@H]32)nc1
InChIInChI=1S/C17H24N6.C2HF3O2/c1-3-13(9-20-17-18-6-2-7-19-17)16-12-23(10-14(16)4-1)11-15-5-8-21-22-15;3-2(4,5)1(6)7/h2,5-8,13-14,16H,1,3-4,9-12H2,(H,21,22)(H,18,19,20);(H,6,7)/t13-,14+,16+;/m0./s1
InChIKeyPXZOAUFBFBXKPG-YJUBXGJFSA-N
MW426.44 g/mol
LogP2.79
Rot. Bonds5

About N-[[(3aR,4R,7aS)-2-(1H-pyrazol-5-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-(1H-pyrazol-5-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 127022424) has the molecular formula C19H25F3N6O2 and a molecular weight of 426.44 g/mol. Its IUPAC name is N-[[(3aR,4R,7aS)-2-(1H-pyrazol-5-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-(1H-pyrazol-5-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
PubChem CID127022424
Molecular FormulaC19H25F3N6O2
Molecular Weight426.44 g/mol
Exact Mass426.20
IUPAC NameN-[[(3aR,4R,7aS)-2-(1H-pyrazol-5-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(Cc4ccn[nH]4)C[C@@H]32)nc1
InChIInChI=1S/C17H24N6.C2HF3O2/c1-3-13(9-20-17-18-6-2-7-19-17)16-12-23(10-14(16)4-1)11-15-5-8-21-22-15;3-2(4,5)1(6)7/h2,5-8,13-14,16H,1,3-4,9-12H2,(H,21,22)(H,18,19,20);(H,6,7)/t13-,14+,16+;/m0./s1
InChIKeyPXZOAUFBFBXKPG-YJUBXGJFSA-N
XLogP2.79
TPSA107.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.44
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Related Compounds

N-[[(3aR,4R,7aS)-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyridin-2-amine;2,2,2-trifluoroacetic acid
CID 127021285
N-[[(3aR,4R,7aS)-2-pyrimidin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyridin-2-amine;2,2,2-trifluoroacetic acid
CID 127023703
N-[[(3aR,4R,7aS)-2-(thiadiazol-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-2-methylpropan-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 127021648
N-[[(3aR,4R,7aS)-2-(1H-imidazol-5-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyridin-4-amine
CID 97403010
1-[(2S,6R)-2,6-dimethyl-4-(1H-pyrazol-5-ylmethyl)piperazin-1-yl]-2,2,2-trifluoroethanone
CID 86625260
N-[[(3aS,4S,7aR)-2-[(5-methyl-1H-imidazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyridin-2-amine
CID 124806057
N-[[(1R,3aR,7aR)-5-[(5-methylfuran-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155828205
2-[(3aR,7S,7aS)-2-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-morpholin-4-ylethanone;bis(2,2,2-trifluoroacetic acid)
CID 127021991
2,5-dimethyl-3-[4-(1H-pyrazol-5-ylmethyl)piperazin-1-yl]pyrazine;bis(2,2,2-trifluoroacetic acid)
CID 154892895
N-[[(3S,3aS,6aS)-5-(pyridin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 171695275
1-(1H-pyrazol-5-ylmethyl)azetidin-3-ol
CID 82416866
1-[(1S,3aR,7aR)-1-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-cyclopropylethanone;2,2,2-trifluoroacetic acid
CID 155834230

Frequently Asked Questions

What is the IUPAC name of N-[[(3aR,4R,7aS)-2-(1H-pyrazol-5-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-(1H-pyrazol-5-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (CID 127022424) is N-[[(3aR,4R,7aS)-2-(1H-pyrazol-5-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-(1H-pyrazol-5-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-(1H-pyrazol-5-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(Cc4ccn[nH]4)C[C@@H]32)nc1.
What is the InChIKey of N-[[(3aR,4R,7aS)-2-(1H-pyrazol-5-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is PXZOAUFBFBXKPG-YJUBXGJFSA-N. The full InChI is InChI=1S/C17H24N6.C2HF3O2/c1-3-13(9-20-17-18-6-2-7-19-17)16-12-23(10-14(16)4-1)11-15-5-8-21-22-15;3-2(4,5)1(6)7/h2,5-8,13-14,16H,1,3-4,9-12H2,(H,21,22)(H,18,19,20);(H,6,7)/t13-,14+,16+;/m0./s1.
What are the key properties of N-[[(3aR,4R,7aS)-2-(1H-pyrazol-5-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-(1H-pyrazol-5-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 426.44 g/mol, XLogP of 2.79, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3aR,4R,7aS)-2-(1H-pyrazol-5-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 127022424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).