N-[(5R,9S)-2-[(1-methylpyrazol-4-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid

C18H27F3N4O5S — CID 155850223

IUPACN-[(5R,9S)-2-[(1-methylpyrazol-4-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid
SMILESCn1cc(CN2CC[C@@]3(C[C@@H](NS(=O)(=O)C4CC4)CCO3)C2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N4O3S.C2HF3O2/c1-19-10-13(9-17-19)11-20-6-5-16(12-20)8-14(4-7-23-16)18-24(21,22)15-2-3-15;3-2(4,5)1(6)7/h9-10,14-15,18H,2-8,11-12H2,1H3;(H,6,7)/t14-,16+;/m0./s1
InChIKeyIOBIOXIOWPJOQN-KUARMEPBSA-N
MW468.50 g/mol
LogP1.26
Rot. Bonds5

About N-[(5R,9S)-2-[(1-methylpyrazol-4-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid

N-[(5R,9S)-2-[(1-methylpyrazol-4-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 155850223) has the molecular formula C18H27F3N4O5S and a molecular weight of 468.50 g/mol. Its IUPAC name is N-[(5R,9S)-2-[(1-methylpyrazol-4-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(5R,9S)-2-[(1-methylpyrazol-4-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID155850223
Molecular FormulaC18H27F3N4O5S
Molecular Weight468.50 g/mol
Exact Mass468.17
IUPAC NameN-[(5R,9S)-2-[(1-methylpyrazol-4-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid
SMILESCn1cc(CN2CC[C@@]3(C[C@@H](NS(=O)(=O)C4CC4)CCO3)C2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N4O3S.C2HF3O2/c1-19-10-13(9-17-19)11-20-6-5-16(12-20)8-14(4-7-23-16)18-24(21,22)15-2-3-15;3-2(4,5)1(6)7/h9-10,14-15,18H,2-8,11-12H2,1H3;(H,6,7)/t14-,16+;/m0./s1
InChIKeyIOBIOXIOWPJOQN-KUARMEPBSA-N
XLogP1.26
TPSA113.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.50
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(5R,9S)-2-[(1-methylpyrazol-4-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 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) is N-[(5R,9S)-2-[(1-methylpyrazol-4-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(5R,9S)-2-[(1-methylpyrazol-4-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(5R,9S)-2-[(1-methylpyrazol-4-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid is Cn1cc(CN2CC[C@@]3(C[C@@H](NS(=O)(=O)C4CC4)CCO3)C2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(5R,9S)-2-[(1-methylpyrazol-4-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is IOBIOXIOWPJOQN-KUARMEPBSA-N. The full InChI is InChI=1S/C16H26N4O3S.C2HF3O2/c1-19-10-13(9-17-19)11-20-6-5-16(12-20)8-14(4-7-23-16)18-24(21,22)15-2-3-15;3-2(4,5)1(6)7/h9-10,14-15,18H,2-8,11-12H2,1H3;(H,6,7)/t14-,16+;/m0./s1.
What are the key properties of N-[(5R,9S)-2-[(1-methylpyrazol-4-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid?
N-[(5R,9S)-2-[(1-methylpyrazol-4-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 468.50 g/mol, XLogP of 1.26, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5R,9S)-2-[(1-methylpyrazol-4-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155850223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).