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

C16H25F3N4O5S — CID 155841769

IUPACN-[[(3S,3aS,6aS)-5-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid
SMILESCCS(=O)(=O)NC[C@H]1CO[C@@H]2CN(Cc3cnn(C)c3)C[C@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C14H24N4O3S.C2HF3O2/c1-3-22(19,20)16-5-12-10-21-14-9-18(8-13(12)14)7-11-4-15-17(2)6-11;3-2(4,5)1(6)7/h4,6,12-14,16H,3,5,7-10H2,1-2H3;(H,6,7)/t12-,13+,14+;/m0./s1
InChIKeyCBIOONRKKFBCFH-SOIKFHLCSA-N
MW442.46 g/mol
LogP0.44
Rot. Bonds6

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

N-[[(3S,3aS,6aS)-5-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 155841769) has the molecular formula C16H25F3N4O5S and a molecular weight of 442.46 g/mol. Its IUPAC name is N-[[(3S,3aS,6aS)-5-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[(3S,3aS,6aS)-5-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID155841769
Molecular FormulaC16H25F3N4O5S
Molecular Weight442.46 g/mol
Exact Mass442.15
IUPAC NameN-[[(3S,3aS,6aS)-5-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid
SMILESCCS(=O)(=O)NC[C@H]1CO[C@@H]2CN(Cc3cnn(C)c3)C[C@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C14H24N4O3S.C2HF3O2/c1-3-22(19,20)16-5-12-10-21-14-9-18(8-13(12)14)7-11-4-15-17(2)6-11;3-2(4,5)1(6)7/h4,6,12-14,16H,3,5,7-10H2,1-2H3;(H,6,7)/t12-,13+,14+;/m0./s1
InChIKeyCBIOONRKKFBCFH-SOIKFHLCSA-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

Analyze N-[[(3S,3aS,6aS)-5-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[(3S,3aS,6aS)-5-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[(3S,3aS,6aS)-5-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid (CID 155841769) is N-[[(3S,3aS,6aS)-5-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[(3S,3aS,6aS)-5-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[(3S,3aS,6aS)-5-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid is CCS(=O)(=O)NC[C@H]1CO[C@@H]2CN(Cc3cnn(C)c3)C[C@H]12.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[(3S,3aS,6aS)-5-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is CBIOONRKKFBCFH-SOIKFHLCSA-N. The full InChI is InChI=1S/C14H24N4O3S.C2HF3O2/c1-3-22(19,20)16-5-12-10-21-14-9-18(8-13(12)14)7-11-4-15-17(2)6-11;3-2(4,5)1(6)7/h4,6,12-14,16H,3,5,7-10H2,1-2H3;(H,6,7)/t12-,13+,14+;/m0./s1.
What are the key properties of N-[[(3S,3aS,6aS)-5-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid?
N-[[(3S,3aS,6aS)-5-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-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-[[(3S,3aS,6aS)-5-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155841769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).