N-[[2-[(1-propan-2-ylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid

C19H31F3N4O5S — CID 155861997

IUPACN-[[2-[(1-propan-2-ylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid
SMILESCCS(=O)(=O)NCC1CCC2(CN(Cc3cnn(C(C)C)c3)C2)OC1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H30N4O3S.C2HF3O2/c1-4-25(22,23)19-8-15-5-6-17(24-11-15)12-20(13-17)9-16-7-18-21(10-16)14(2)3;3-2(4,5)1(6)7/h7,10,14-15,19H,4-6,8-9,11-13H2,1-3H3;(H,6,7)
InChIKeyNBUAPONWLCEAQT-UHFFFAOYSA-N
MW484.54 g/mol
LogP2.02
Rot. Bonds7

About N-[[2-[(1-propan-2-ylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid

N-[[2-[(1-propan-2-ylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 155861997) has the molecular formula C19H31F3N4O5S and a molecular weight of 484.54 g/mol. Its IUPAC name is N-[[2-[(1-propan-2-ylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[2-[(1-propan-2-ylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID155861997
Molecular FormulaC19H31F3N4O5S
Molecular Weight484.54 g/mol
Exact Mass484.20
IUPAC NameN-[[2-[(1-propan-2-ylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid
SMILESCCS(=O)(=O)NCC1CCC2(CN(Cc3cnn(C(C)C)c3)C2)OC1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H30N4O3S.C2HF3O2/c1-4-25(22,23)19-8-15-5-6-17(24-11-15)12-20(13-17)9-16-7-18-21(10-16)14(2)3;3-2(4,5)1(6)7/h7,10,14-15,19H,4-6,8-9,11-13H2,1-3H3;(H,6,7)
InChIKeyNBUAPONWLCEAQT-UHFFFAOYSA-N
XLogP2.02
TPSA113.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.54
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[(1-propan-2-ylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[2-[(1-propan-2-ylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid (CID 155861997) is N-[[2-[(1-propan-2-ylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[2-[(1-propan-2-ylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[2-[(1-propan-2-ylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid is CCS(=O)(=O)NCC1CCC2(CN(Cc3cnn(C(C)C)c3)C2)OC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[2-[(1-propan-2-ylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is NBUAPONWLCEAQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O3S.C2HF3O2/c1-4-25(22,23)19-8-15-5-6-17(24-11-15)12-20(13-17)9-16-7-18-21(10-16)14(2)3;3-2(4,5)1(6)7/h7,10,14-15,19H,4-6,8-9,11-13H2,1-3H3;(H,6,7).
What are the key properties of N-[[2-[(1-propan-2-ylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid?
N-[[2-[(1-propan-2-ylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 484.54 g/mol, XLogP of 2.02, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(1-propan-2-ylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155861997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).