7-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-N-(oxan-4-yl)-7-azaspiro[3.5]nonan-2-amine

C18H27F3N4O3S — CID 169144248

IUPAC7-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-N-(oxan-4-yl)-7-azaspiro[3.5]nonan-2-amine
SMILESCn1nc(C(F)(F)F)cc1S(=O)(=O)N1CCC2(CC1)CC(NC1CCOCC1)C2
InChIInChI=1S/C18H27F3N4O3S/c1-24-16(10-15(23-24)18(19,20)21)29(26,27)25-6-4-17(5-7-25)11-14(12-17)22-13-2-8-28-9-3-13/h10,13-14,22H,2-9,11-12H2,1H3
InChIKeyLEDAQSVZDFZIMC-UHFFFAOYSA-N
MW436.50 g/mol
LogP2.14
Rot. Bonds4

About 7-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-N-(oxan-4-yl)-7-azaspiro[3.5]nonan-2-amine

7-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-N-(oxan-4-yl)-7-azaspiro[3.5]nonan-2-amine (PubChem CID 169144248) has the molecular formula C18H27F3N4O3S and a molecular weight of 436.50 g/mol. Its IUPAC name is 7-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-N-(oxan-4-yl)-7-azaspiro[3.5]nonan-2-amine.

Molecular Properties

Compound Name7-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-N-(oxan-4-yl)-7-azaspiro[3.5]nonan-2-amine
PubChem CID169144248
Molecular FormulaC18H27F3N4O3S
Molecular Weight436.50 g/mol
Exact Mass436.18
IUPAC Name7-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-N-(oxan-4-yl)-7-azaspiro[3.5]nonan-2-amine
SMILESCn1nc(C(F)(F)F)cc1S(=O)(=O)N1CCC2(CC1)CC(NC1CCOCC1)C2
InChIInChI=1S/C18H27F3N4O3S/c1-24-16(10-15(23-24)18(19,20)21)29(26,27)25-6-4-17(5-7-25)11-14(12-17)22-13-2-8-28-9-3-13/h10,13-14,22H,2-9,11-12H2,1H3
InChIKeyLEDAQSVZDFZIMC-UHFFFAOYSA-N
XLogP2.14
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-N-(oxan-4-yl)-7-azaspiro[3.5]nonan-2-amine?
The IUPAC name of 7-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-N-(oxan-4-yl)-7-azaspiro[3.5]nonan-2-amine (CID 169144248) is 7-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-N-(oxan-4-yl)-7-azaspiro[3.5]nonan-2-amine.
What is the SMILES notation for 7-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-N-(oxan-4-yl)-7-azaspiro[3.5]nonan-2-amine?
The canonical SMILES for 7-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-N-(oxan-4-yl)-7-azaspiro[3.5]nonan-2-amine is Cn1nc(C(F)(F)F)cc1S(=O)(=O)N1CCC2(CC1)CC(NC1CCOCC1)C2.
What is the InChIKey of 7-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-N-(oxan-4-yl)-7-azaspiro[3.5]nonan-2-amine?
The InChIKey is LEDAQSVZDFZIMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F3N4O3S/c1-24-16(10-15(23-24)18(19,20)21)29(26,27)25-6-4-17(5-7-25)11-14(12-17)22-13-2-8-28-9-3-13/h10,13-14,22H,2-9,11-12H2,1H3.
What are the key properties of 7-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-N-(oxan-4-yl)-7-azaspiro[3.5]nonan-2-amine?
7-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-N-(oxan-4-yl)-7-azaspiro[3.5]nonan-2-amine has a molecular weight of 436.50 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-N-(oxan-4-yl)-7-azaspiro[3.5]nonan-2-amine is sourced from PubChem (CID 169144248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).