N-[(4aS,8R,8aS)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]ethanesulfonamide;2,2,2-trifluoroacetic acid

C17H27F3N4O5S — CID 155829783

IUPACN-[(4aS,8R,8aS)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]ethanesulfonamide;2,2,2-trifluoroacetic acid
SMILESCCS(=O)(=O)N[C@@H]1CN(Cc2cnn(C)c2)C[C@@H]2CCCO[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C15H26N4O3S.C2HF3O2/c1-3-23(20,21)17-14-11-19(9-12-7-16-18(2)8-12)10-13-5-4-6-22-15(13)14;3-2(4,5)1(6)7/h7-8,13-15,17H,3-6,9-11H2,1-2H3;(H,6,7)/t13-,14+,15-;/m0./s1
InChIKeyZFMIUPQGZRHQPG-HWKASLJMSA-N
MW456.49 g/mol
LogP0.97
Rot. Bonds5

About N-[(4aS,8R,8aS)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]ethanesulfonamide;2,2,2-trifluoroacetic acid

N-[(4aS,8R,8aS)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]ethanesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 155829783) has the molecular formula C17H27F3N4O5S and a molecular weight of 456.49 g/mol. Its IUPAC name is N-[(4aS,8R,8aS)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]ethanesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(4aS,8R,8aS)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]ethanesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID155829783
Molecular FormulaC17H27F3N4O5S
Molecular Weight456.49 g/mol
Exact Mass456.17
IUPAC NameN-[(4aS,8R,8aS)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]ethanesulfonamide;2,2,2-trifluoroacetic acid
SMILESCCS(=O)(=O)N[C@@H]1CN(Cc2cnn(C)c2)C[C@@H]2CCCO[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C15H26N4O3S.C2HF3O2/c1-3-23(20,21)17-14-11-19(9-12-7-16-18(2)8-12)10-13-5-4-6-22-15(13)14;3-2(4,5)1(6)7/h7-8,13-15,17H,3-6,9-11H2,1-2H3;(H,6,7)/t13-,14+,15-;/m0./s1
InChIKeyZFMIUPQGZRHQPG-HWKASLJMSA-N
XLogP0.97
TPSA113.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.49
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(4aS,8R,8aS)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]ethanesulfonamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(4aS,8R,8aS)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]ethanesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(4aS,8R,8aS)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]ethanesulfonamide;2,2,2-trifluoroacetic acid (CID 155829783) is N-[(4aS,8R,8aS)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]ethanesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(4aS,8R,8aS)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]ethanesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(4aS,8R,8aS)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]ethanesulfonamide;2,2,2-trifluoroacetic acid is CCS(=O)(=O)N[C@@H]1CN(Cc2cnn(C)c2)C[C@@H]2CCCO[C@@H]21.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(4aS,8R,8aS)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]ethanesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is ZFMIUPQGZRHQPG-HWKASLJMSA-N. The full InChI is InChI=1S/C15H26N4O3S.C2HF3O2/c1-3-23(20,21)17-14-11-19(9-12-7-16-18(2)8-12)10-13-5-4-6-22-15(13)14;3-2(4,5)1(6)7/h7-8,13-15,17H,3-6,9-11H2,1-2H3;(H,6,7)/t13-,14+,15-;/m0./s1.
What are the key properties of N-[(4aS,8R,8aS)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]ethanesulfonamide;2,2,2-trifluoroacetic acid?
N-[(4aS,8R,8aS)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]ethanesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 456.49 g/mol, XLogP of 0.97, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aS,8R,8aS)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]ethanesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155829783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).