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

C16H25F3N4O5S — CID 155852177

IUPACN-[[(3aS,6aR)-5-[(1-methylpyrazol-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid
SMILESCCS(=O)(=O)NC[C@]12COC[C@H]1CN(Cc1cnn(C)c1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C14H24N4O3S.C2HF3O2/c1-3-22(19,20)16-9-14-10-18(7-13(14)8-21-11-14)6-12-4-15-17(2)5-12;3-2(4,5)1(6)7/h4-5,13,16H,3,6-11H2,1-2H3;(H,6,7)/t13-,14+;/m1./s1
InChIKeyOKLYISXGMBZTMM-DFQHDRSWSA-N
MW442.46 g/mol
LogP0.44
Rot. Bonds6

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

N-[[(3aS,6aR)-5-[(1-methylpyrazol-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 155852177) has the molecular formula C16H25F3N4O5S and a molecular weight of 442.46 g/mol. Its IUPAC name is N-[[(3aS,6aR)-5-[(1-methylpyrazol-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[(3aS,6aR)-5-[(1-methylpyrazol-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID155852177
Molecular FormulaC16H25F3N4O5S
Molecular Weight442.46 g/mol
Exact Mass442.15
IUPAC NameN-[[(3aS,6aR)-5-[(1-methylpyrazol-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid
SMILESCCS(=O)(=O)NC[C@]12COC[C@H]1CN(Cc1cnn(C)c1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C14H24N4O3S.C2HF3O2/c1-3-22(19,20)16-9-14-10-18(7-13(14)8-21-11-14)6-12-4-15-17(2)5-12;3-2(4,5)1(6)7/h4-5,13,16H,3,6-11H2,1-2H3;(H,6,7)/t13-,14+;/m1./s1
InChIKeyOKLYISXGMBZTMM-DFQHDRSWSA-N
XLogP0.44
TPSA113.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.46
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[(3aS,6aR)-5-[(1-methylpyrazol-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[(3aS,6aR)-5-[(1-methylpyrazol-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid (CID 155852177) is N-[[(3aS,6aR)-5-[(1-methylpyrazol-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[(3aS,6aR)-5-[(1-methylpyrazol-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[(3aS,6aR)-5-[(1-methylpyrazol-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid is CCS(=O)(=O)NC[C@]12COC[C@H]1CN(Cc1cnn(C)c1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[(3aS,6aR)-5-[(1-methylpyrazol-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is OKLYISXGMBZTMM-DFQHDRSWSA-N. The full InChI is InChI=1S/C14H24N4O3S.C2HF3O2/c1-3-22(19,20)16-9-14-10-18(7-13(14)8-21-11-14)6-12-4-15-17(2)5-12;3-2(4,5)1(6)7/h4-5,13,16H,3,6-11H2,1-2H3;(H,6,7)/t13-,14+;/m1./s1.
What are the key properties of N-[[(3aS,6aR)-5-[(1-methylpyrazol-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid?
N-[[(3aS,6aR)-5-[(1-methylpyrazol-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 442.46 g/mol, XLogP of 0.44, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3aS,6aR)-5-[(1-methylpyrazol-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155852177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).