N-[[(3aR,6aR)-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]pyridin-2-amine;2,2,2-trifluoroacetic acid

C15H20F3N3O5S — CID 155839876

IUPACN-[[(3aR,6aR)-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]pyridin-2-amine;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)N1C[C@@H]2COC[C@]2(CNc2ccccn2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H19N3O3S.C2HF3O2/c1-20(17,18)16-6-11-7-19-10-13(11,9-16)8-15-12-4-2-3-5-14-12;3-2(4,5)1(6)7/h2-5,11H,6-10H2,1H3,(H,14,15);(H,6,7)/t11-,13+;/m1./s1
InChIKeyNEYJBYNOELYREA-YLAFAASESA-N
MW411.40 g/mol
LogP1.03
Rot. Bonds4

About N-[[(3aR,6aR)-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]pyridin-2-amine;2,2,2-trifluoroacetic acid

N-[[(3aR,6aR)-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]pyridin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 155839876) has the molecular formula C15H20F3N3O5S and a molecular weight of 411.40 g/mol. Its IUPAC name is N-[[(3aR,6aR)-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]pyridin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[(3aR,6aR)-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]pyridin-2-amine;2,2,2-trifluoroacetic acid
PubChem CID155839876
Molecular FormulaC15H20F3N3O5S
Molecular Weight411.40 g/mol
Exact Mass411.11
IUPAC NameN-[[(3aR,6aR)-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]pyridin-2-amine;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)N1C[C@@H]2COC[C@]2(CNc2ccccn2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H19N3O3S.C2HF3O2/c1-20(17,18)16-6-11-7-19-10-13(11,9-16)8-15-12-4-2-3-5-14-12;3-2(4,5)1(6)7/h2-5,11H,6-10H2,1H3,(H,14,15);(H,6,7)/t11-,13+;/m1./s1
InChIKeyNEYJBYNOELYREA-YLAFAASESA-N
XLogP1.03
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.40
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[[(3aR,6aR)-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-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,6aR)-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]pyridin-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[(3aR,6aR)-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]pyridin-2-amine;2,2,2-trifluoroacetic acid (CID 155839876) is N-[[(3aR,6aR)-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]pyridin-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[(3aR,6aR)-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]pyridin-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[(3aR,6aR)-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]pyridin-2-amine;2,2,2-trifluoroacetic acid is CS(=O)(=O)N1C[C@@H]2COC[C@]2(CNc2ccccn2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[(3aR,6aR)-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]pyridin-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is NEYJBYNOELYREA-YLAFAASESA-N. The full InChI is InChI=1S/C13H19N3O3S.C2HF3O2/c1-20(17,18)16-6-11-7-19-10-13(11,9-16)8-15-12-4-2-3-5-14-12;3-2(4,5)1(6)7/h2-5,11H,6-10H2,1H3,(H,14,15);(H,6,7)/t11-,13+;/m1./s1.
What are the key properties of N-[[(3aR,6aR)-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]pyridin-2-amine;2,2,2-trifluoroacetic acid?
N-[[(3aR,6aR)-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]pyridin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 411.40 g/mol, XLogP of 1.03, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3aR,6aR)-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]pyridin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155839876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).