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

C19H25F3N6O2 — CID 155851740

IUPACN-[[(3aR,4R,7aS)-2-pyrimidin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-1-methylpyrazol-4-amine;2,2,2-trifluoroacetic acid
SMILESCn1cc(NC[C@@H]2CCC[C@@H]3CN(c4ncccn4)C[C@@H]32)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N6.C2HF3O2/c1-22-11-15(9-21-22)20-8-13-4-2-5-14-10-23(12-16(13)14)17-18-6-3-7-19-17;3-2(4,5)1(6)7/h3,6-7,9,11,13-14,16,20H,2,4-5,8,10,12H2,1H3;(H,6,7)/t13-,14+,16+;/m0./s1
InChIKeyWWXJSGQLNZZLKG-YJUBXGJFSA-N
MW426.44 g/mol
LogP2.81
Rot. Bonds4

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

N-[[(3aR,4R,7aS)-2-pyrimidin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-1-methylpyrazol-4-amine;2,2,2-trifluoroacetic acid (PubChem CID 155851740) has the molecular formula C19H25F3N6O2 and a molecular weight of 426.44 g/mol. Its IUPAC name is N-[[(3aR,4R,7aS)-2-pyrimidin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-1-methylpyrazol-4-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[(3aR,4R,7aS)-2-pyrimidin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-1-methylpyrazol-4-amine;2,2,2-trifluoroacetic acid
PubChem CID155851740
Molecular FormulaC19H25F3N6O2
Molecular Weight426.44 g/mol
Exact Mass426.20
IUPAC NameN-[[(3aR,4R,7aS)-2-pyrimidin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-1-methylpyrazol-4-amine;2,2,2-trifluoroacetic acid
SMILESCn1cc(NC[C@@H]2CCC[C@@H]3CN(c4ncccn4)C[C@@H]32)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N6.C2HF3O2/c1-22-11-15(9-21-22)20-8-13-4-2-5-14-10-23(12-16(13)14)17-18-6-3-7-19-17;3-2(4,5)1(6)7/h3,6-7,9,11,13-14,16,20H,2,4-5,8,10,12H2,1H3;(H,6,7)/t13-,14+,16+;/m0./s1
InChIKeyWWXJSGQLNZZLKG-YJUBXGJFSA-N
XLogP2.81
TPSA96.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.44
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

7-(cyclohexylmethyl)-3-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
CID 118746682
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
N-[[(3aR,4R,7aS)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 127022395
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
(2S,3aR,7aS)-1-propan-2-yl-5-pyrimidin-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;2,2,2-trifluoroacetic acid
CID 127022561
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
N-[[(3aR,4R,7aS)-2-(1H-imidazol-5-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 155838358
(2S,3aR,7aS)-1-(cyclopropylmethyl)-2-(pyrazol-1-ylmethyl)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;tris(2,2,2-trifluoroacetic acid)
CID 155842987
N-[[(3aR,4R,7aS)-2-pyrazin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-1-methylpyrazol-4-amine;2,2,2-trifluoroacetic acid
CID 155864164
1-[(2S,3aR,7aS)-5-(5-methylpyrimidin-2-yl)-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid
CID 171693773
(2S,3aR,7aS)-1-(cyclopropylmethyl)-2-(pyrazol-1-ylmethyl)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 171694385
N-[[(3aR,4R,7aS)-2-pyrimidin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-1-methylpyrazol-4-amine
CID 97402989

Frequently Asked Questions

What is the IUPAC name of N-[[(3aR,4R,7aS)-2-pyrimidin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-1-methylpyrazol-4-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[(3aR,4R,7aS)-2-pyrimidin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-1-methylpyrazol-4-amine;2,2,2-trifluoroacetic acid (CID 155851740) is N-[[(3aR,4R,7aS)-2-pyrimidin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-1-methylpyrazol-4-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[(3aR,4R,7aS)-2-pyrimidin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-1-methylpyrazol-4-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[(3aR,4R,7aS)-2-pyrimidin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-1-methylpyrazol-4-amine;2,2,2-trifluoroacetic acid is Cn1cc(NC[C@@H]2CCC[C@@H]3CN(c4ncccn4)C[C@@H]32)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[(3aR,4R,7aS)-2-pyrimidin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-1-methylpyrazol-4-amine;2,2,2-trifluoroacetic acid?
The InChIKey is WWXJSGQLNZZLKG-YJUBXGJFSA-N. The full InChI is InChI=1S/C17H24N6.C2HF3O2/c1-22-11-15(9-21-22)20-8-13-4-2-5-14-10-23(12-16(13)14)17-18-6-3-7-19-17;3-2(4,5)1(6)7/h3,6-7,9,11,13-14,16,20H,2,4-5,8,10,12H2,1H3;(H,6,7)/t13-,14+,16+;/m0./s1.
What are the key properties of N-[[(3aR,4R,7aS)-2-pyrimidin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-1-methylpyrazol-4-amine;2,2,2-trifluoroacetic acid?
N-[[(3aR,4R,7aS)-2-pyrimidin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-1-methylpyrazol-4-amine;2,2,2-trifluoroacetic acid has a molecular weight of 426.44 g/mol, XLogP of 2.81, 4 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-pyrimidin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-1-methylpyrazol-4-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155851740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).