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

C22H27F3N4O2 — CID 127022569

IUPACN-[[(3aR,4R,7aS)-2-(pyridin-3-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyridin-2-amine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc(NC[C@@H]2CCC[C@@H]3CN(Cc4cccnc4)C[C@@H]32)nc1
InChIInChI=1S/C20H26N4.C2HF3O2/c1-2-10-22-20(8-1)23-12-17-6-3-7-18-14-24(15-19(17)18)13-16-5-4-9-21-11-16;3-2(4,5)1(6)7/h1-2,4-5,8-11,17-19H,3,6-7,12-15H2,(H,22,23);(H,6,7)/t17-,18+,19+;/m0./s1
InChIKeyNZHCNCMRFPXCRJ-JQPLGUQCSA-N
MW436.48 g/mol
LogP4.07
Rot. Bonds5

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

N-[[(3aR,4R,7aS)-2-(pyridin-3-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyridin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 127022569) has the molecular formula C22H27F3N4O2 and a molecular weight of 436.48 g/mol. Its IUPAC name is N-[[(3aR,4R,7aS)-2-(pyridin-3-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyridin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[(3aR,4R,7aS)-2-(pyridin-3-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyridin-2-amine;2,2,2-trifluoroacetic acid
PubChem CID127022569
Molecular FormulaC22H27F3N4O2
Molecular Weight436.48 g/mol
Exact Mass436.21
IUPAC NameN-[[(3aR,4R,7aS)-2-(pyridin-3-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyridin-2-amine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc(NC[C@@H]2CCC[C@@H]3CN(Cc4cccnc4)C[C@@H]32)nc1
InChIInChI=1S/C20H26N4.C2HF3O2/c1-2-10-22-20(8-1)23-12-17-6-3-7-18-14-24(15-19(17)18)13-16-5-4-9-21-11-16;3-2(4,5)1(6)7/h1-2,4-5,8-11,17-19H,3,6-7,12-15H2,(H,22,23);(H,6,7)/t17-,18+,19+;/m0./s1
InChIKeyNZHCNCMRFPXCRJ-JQPLGUQCSA-N
XLogP4.07
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.48
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[[(3aR,4R,7aS)-2-(pyridin-3-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyridin-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-(pyridin-3-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyridin-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[(3aR,4R,7aS)-2-(pyridin-3-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyridin-2-amine;2,2,2-trifluoroacetic acid (CID 127022569) is N-[[(3aR,4R,7aS)-2-(pyridin-3-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyridin-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[(3aR,4R,7aS)-2-(pyridin-3-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyridin-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[(3aR,4R,7aS)-2-(pyridin-3-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyridin-2-amine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1ccc(NC[C@@H]2CCC[C@@H]3CN(Cc4cccnc4)C[C@@H]32)nc1.
What is the InChIKey of N-[[(3aR,4R,7aS)-2-(pyridin-3-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyridin-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is NZHCNCMRFPXCRJ-JQPLGUQCSA-N. The full InChI is InChI=1S/C20H26N4.C2HF3O2/c1-2-10-22-20(8-1)23-12-17-6-3-7-18-14-24(15-19(17)18)13-16-5-4-9-21-11-16;3-2(4,5)1(6)7/h1-2,4-5,8-11,17-19H,3,6-7,12-15H2,(H,22,23);(H,6,7)/t17-,18+,19+;/m0./s1.
What are the key properties of N-[[(3aR,4R,7aS)-2-(pyridin-3-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyridin-2-amine;2,2,2-trifluoroacetic acid?
N-[[(3aR,4R,7aS)-2-(pyridin-3-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyridin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 436.48 g/mol, XLogP of 4.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3aR,4R,7aS)-2-(pyridin-3-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyridin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127022569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).