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

C20H25F3N4O2S — CID 127021285

IUPACN-[[(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
SMILESO=C(O)C(F)(F)F.c1ccc(NC[C@@H]2CCC[C@@H]3CN(Cc4nccs4)C[C@@H]32)nc1
InChIInChI=1S/C18H24N4S.C2HF3O2/c1-2-7-19-17(6-1)21-10-14-4-3-5-15-11-22(12-16(14)15)13-18-20-8-9-23-18;3-2(4,5)1(6)7/h1-2,6-9,14-16H,3-5,10-13H2,(H,19,21);(H,6,7)/t14-,15+,16+;/m0./s1
InChIKeyGHKDLDRBMDABII-FUQNERGOSA-N
MW442.51 g/mol
LogP4.13
Rot. Bonds5

About 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

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 (PubChem CID 127021285) has the molecular formula C20H25F3N4O2S and a molecular weight of 442.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[(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
PubChem CID127021285
Molecular FormulaC20H25F3N4O2S
Molecular Weight442.51 g/mol
Exact Mass442.17
IUPAC NameN-[[(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
SMILESO=C(O)C(F)(F)F.c1ccc(NC[C@@H]2CCC[C@@H]3CN(Cc4nccs4)C[C@@H]32)nc1
InChIInChI=1S/C18H24N4S.C2HF3O2/c1-2-7-19-17(6-1)21-10-14-4-3-5-15-11-22(12-16(14)15)13-18-20-8-9-23-18;3-2(4,5)1(6)7/h1-2,6-9,14-16H,3-5,10-13H2,(H,19,21);(H,6,7)/t14-,15+,16+;/m0./s1
InChIKeyGHKDLDRBMDABII-FUQNERGOSA-N
XLogP4.13
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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-(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
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-[[(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-[[(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
N-[[7-(1,3-thiazol-2-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155827797
N-[[(3S,3aS,6aS)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid
CID 155848128
N-[[(3R,3aS,6aS)-5-(benzenesulfonyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyridin-2-amine;2,2,2-trifluoroacetic acid
CID 155851245
(4aS,8R,8aS)-6-(furan-3-ylmethyl)-N-pyridin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid)
CID 155845195
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
N-[[(3S,3aR,7aR)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid
CID 171673262
(3S,3aS,7aR)-3-(pyridin-2-ylmethoxy)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155860359

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)C(F)(F)F.c1ccc(NC[C@@H]2CCC[C@@H]3CN(Cc4nccs4)C[C@@H]32)nc1.
What is the InChIKey of 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?
The InChIKey is GHKDLDRBMDABII-FUQNERGOSA-N. The full InChI is InChI=1S/C18H24N4S.C2HF3O2/c1-2-7-19-17(6-1)21-10-14-4-3-5-15-11-22(12-16(14)15)13-18-20-8-9-23-18;3-2(4,5)1(6)7/h1-2,6-9,14-16H,3-5,10-13H2,(H,19,21);(H,6,7)/t14-,15+,16+;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 442.51 g/mol, XLogP of 4.13, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 127021285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).