N-[2-[2-[(1-methylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]ethanesulfonamide;2,2,2-trifluoroacetic acid

C17H27F3N4O5S — CID 171696258

IUPACN-[2-[2-[(1-methylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]ethanesulfonamide;2,2,2-trifluoroacetic acid
SMILESCCS(=O)(=O)NCCC1CCOC12CN(Cc1cnn(C)c1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H26N4O3S.C2HF3O2/c1-3-23(20,21)17-6-4-14-5-7-22-15(14)11-19(12-15)10-13-8-16-18(2)9-13;3-2(4,5)1(6)7/h8-9,14,17H,3-7,10-12H2,1-2H3;(H,6,7)
InChIKeyNBVCPZWQWHPGRH-UHFFFAOYSA-N
MW456.49 g/mol
LogP0.97
Rot. Bonds7

About N-[2-[2-[(1-methylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]ethanesulfonamide;2,2,2-trifluoroacetic acid

N-[2-[2-[(1-methylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]ethanesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 171696258) has the molecular formula C17H27F3N4O5S and a molecular weight of 456.49 g/mol. Its IUPAC name is N-[2-[2-[(1-methylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]ethanesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[2-[2-[(1-methylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]ethanesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID171696258
Molecular FormulaC17H27F3N4O5S
Molecular Weight456.49 g/mol
Exact Mass456.17
IUPAC NameN-[2-[2-[(1-methylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]ethanesulfonamide;2,2,2-trifluoroacetic acid
SMILESCCS(=O)(=O)NCCC1CCOC12CN(Cc1cnn(C)c1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H26N4O3S.C2HF3O2/c1-3-23(20,21)17-6-4-14-5-7-22-15(14)11-19(12-15)10-13-8-16-18(2)9-13;3-2(4,5)1(6)7/h8-9,14,17H,3-7,10-12H2,1-2H3;(H,6,7)
InChIKeyNBVCPZWQWHPGRH-UHFFFAOYSA-N
XLogP0.97
TPSA113.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
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-[2-[2-[(1-methylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]ethanesulfonamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

N-[[(3S,3aS,6aS)-5-[(1-ethylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid
CID 155826215
N-[[(3S,3aS,6aS)-5-[(1-propan-2-ylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155826330
2-[(1-Ethylpyrazol-4-yl)methyl]-8-(methoxymethyl)-5lambda6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid
CID 155834818
8-(Methoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-5lambda6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid
CID 155839494
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
N-[[(3R,3aS,6aS)-5-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid
CID 155842467
8-(Ethoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-5lambda6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid
CID 155844027
8-(Cyclopropylmethoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid
CID 155846785
N-[(5R,9S)-2-[(1-methylpyrazol-4-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid
CID 155850223
N-[2-[2-[(1-methylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]ethanesulfonamide;bis(2,2,2-trifluoroacetic acid)
CID 155850299
N-[[(3R,3aS,6aS)-5-[(1-ethylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid
CID 155850582
8-(Cyclopropylmethoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-5lambda6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid
CID 155856000

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[(1-methylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]ethanesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[2-[2-[(1-methylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]ethanesulfonamide;2,2,2-trifluoroacetic acid (CID 171696258) is N-[2-[2-[(1-methylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]ethanesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[2-[2-[(1-methylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]ethanesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[2-[2-[(1-methylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]ethanesulfonamide;2,2,2-trifluoroacetic acid is CCS(=O)(=O)NCCC1CCOC12CN(Cc1cnn(C)c1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of N-[2-[2-[(1-methylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]ethanesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is NBVCPZWQWHPGRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O3S.C2HF3O2/c1-3-23(20,21)17-6-4-14-5-7-22-15(14)11-19(12-15)10-13-8-16-18(2)9-13;3-2(4,5)1(6)7/h8-9,14,17H,3-7,10-12H2,1-2H3;(H,6,7).
What are the key properties of N-[2-[2-[(1-methylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]ethanesulfonamide;2,2,2-trifluoroacetic acid?
N-[2-[2-[(1-methylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]ethanesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 456.49 g/mol, XLogP of 0.97, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[(1-methylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]ethanesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171696258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).