N-[9-[(1-methylpyrazol-4-yl)methyl]-3-oxa-9-azaspiro[5.5]undecan-5-yl]methanesulfonamide;2,2,2-trifluoroacetic acid

C17H27F3N4O5S — CID 155832863

IUPACN-[9-[(1-methylpyrazol-4-yl)methyl]-3-oxa-9-azaspiro[5.5]undecan-5-yl]methanesulfonamide;2,2,2-trifluoroacetic acid
SMILESCn1cc(CN2CCC3(CCOCC3NS(C)(=O)=O)CC2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H26N4O3S.C2HF3O2/c1-18-10-13(9-16-18)11-19-6-3-15(4-7-19)5-8-22-12-14(15)17-23(2,20)21;3-2(4,5)1(6)7/h9-10,14,17H,3-8,11-12H2,1-2H3;(H,6,7)
InChIKeyFYFVVACTPQGWQH-UHFFFAOYSA-N
MW456.49 g/mol
LogP0.97
Rot. Bonds4

About N-[9-[(1-methylpyrazol-4-yl)methyl]-3-oxa-9-azaspiro[5.5]undecan-5-yl]methanesulfonamide;2,2,2-trifluoroacetic acid

N-[9-[(1-methylpyrazol-4-yl)methyl]-3-oxa-9-azaspiro[5.5]undecan-5-yl]methanesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 155832863) has the molecular formula C17H27F3N4O5S and a molecular weight of 456.49 g/mol. Its IUPAC name is N-[9-[(1-methylpyrazol-4-yl)methyl]-3-oxa-9-azaspiro[5.5]undecan-5-yl]methanesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[9-[(1-methylpyrazol-4-yl)methyl]-3-oxa-9-azaspiro[5.5]undecan-5-yl]methanesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID155832863
Molecular FormulaC17H27F3N4O5S
Molecular Weight456.49 g/mol
Exact Mass456.17
IUPAC NameN-[9-[(1-methylpyrazol-4-yl)methyl]-3-oxa-9-azaspiro[5.5]undecan-5-yl]methanesulfonamide;2,2,2-trifluoroacetic acid
SMILESCn1cc(CN2CCC3(CCOCC3NS(C)(=O)=O)CC2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H26N4O3S.C2HF3O2/c1-18-10-13(9-16-18)11-19-6-3-15(4-7-19)5-8-22-12-14(15)17-23(2,20)21;3-2(4,5)1(6)7/h9-10,14,17H,3-8,11-12H2,1-2H3;(H,6,7)
InChIKeyFYFVVACTPQGWQH-UHFFFAOYSA-N
XLogP0.97
TPSA113.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
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

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Frequently Asked Questions

What is the IUPAC name of N-[9-[(1-methylpyrazol-4-yl)methyl]-3-oxa-9-azaspiro[5.5]undecan-5-yl]methanesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[9-[(1-methylpyrazol-4-yl)methyl]-3-oxa-9-azaspiro[5.5]undecan-5-yl]methanesulfonamide;2,2,2-trifluoroacetic acid (CID 155832863) is N-[9-[(1-methylpyrazol-4-yl)methyl]-3-oxa-9-azaspiro[5.5]undecan-5-yl]methanesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[9-[(1-methylpyrazol-4-yl)methyl]-3-oxa-9-azaspiro[5.5]undecan-5-yl]methanesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[9-[(1-methylpyrazol-4-yl)methyl]-3-oxa-9-azaspiro[5.5]undecan-5-yl]methanesulfonamide;2,2,2-trifluoroacetic acid is Cn1cc(CN2CCC3(CCOCC3NS(C)(=O)=O)CC2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[9-[(1-methylpyrazol-4-yl)methyl]-3-oxa-9-azaspiro[5.5]undecan-5-yl]methanesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is FYFVVACTPQGWQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O3S.C2HF3O2/c1-18-10-13(9-16-18)11-19-6-3-15(4-7-19)5-8-22-12-14(15)17-23(2,20)21;3-2(4,5)1(6)7/h9-10,14,17H,3-8,11-12H2,1-2H3;(H,6,7).
What are the key properties of N-[9-[(1-methylpyrazol-4-yl)methyl]-3-oxa-9-azaspiro[5.5]undecan-5-yl]methanesulfonamide;2,2,2-trifluoroacetic acid?
N-[9-[(1-methylpyrazol-4-yl)methyl]-3-oxa-9-azaspiro[5.5]undecan-5-yl]methanesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 456.49 g/mol, XLogP of 0.97, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(1-methylpyrazol-4-yl)methyl]-3-oxa-9-azaspiro[5.5]undecan-5-yl]methanesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155832863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).