8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfinyl-N-(2-oxaspiro[3.3]heptan-6-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine

C19H27F3N4O3S — CID 169144160

IUPAC8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfinyl-N-(2-oxaspiro[3.3]heptan-6-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine
SMILESCn1nc(C(F)(F)F)cc1S(=O)N1CCC2(CC1)CC(NC1CC3(COC3)C1)CO2
InChIInChI=1S/C19H27F3N4O3S/c1-25-16(6-15(24-25)19(20,21)22)30(27)26-4-2-18(3-5-26)9-14(10-29-18)23-13-7-17(8-13)11-28-12-17/h6,13-14,23H,2-5,7-12H2,1H3
InChIKeyGWMBUXOQUOEJPE-UHFFFAOYSA-N
MW448.51 g/mol
LogP1.85
Rot. Bonds4

About 8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfinyl-N-(2-oxaspiro[3.3]heptan-6-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine

8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfinyl-N-(2-oxaspiro[3.3]heptan-6-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine (PubChem CID 169144160) has the molecular formula C19H27F3N4O3S and a molecular weight of 448.51 g/mol. Its IUPAC name is 8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfinyl-N-(2-oxaspiro[3.3]heptan-6-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine.

Molecular Properties

Compound Name8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfinyl-N-(2-oxaspiro[3.3]heptan-6-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine
PubChem CID169144160
Molecular FormulaC19H27F3N4O3S
Molecular Weight448.51 g/mol
Exact Mass448.18
IUPAC Name8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfinyl-N-(2-oxaspiro[3.3]heptan-6-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine
SMILESCn1nc(C(F)(F)F)cc1S(=O)N1CCC2(CC1)CC(NC1CC3(COC3)C1)CO2
InChIInChI=1S/C19H27F3N4O3S/c1-25-16(6-15(24-25)19(20,21)22)30(27)26-4-2-18(3-5-26)9-14(10-29-18)23-13-7-17(8-13)11-28-12-17/h6,13-14,23H,2-5,7-12H2,1H3
InChIKeyGWMBUXOQUOEJPE-UHFFFAOYSA-N
XLogP1.85
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.51
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfinyl-N-(2-oxaspiro[3.3]heptan-6-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine?
The IUPAC name of 8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfinyl-N-(2-oxaspiro[3.3]heptan-6-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine (CID 169144160) is 8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfinyl-N-(2-oxaspiro[3.3]heptan-6-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine.
What is the SMILES notation for 8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfinyl-N-(2-oxaspiro[3.3]heptan-6-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine?
The canonical SMILES for 8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfinyl-N-(2-oxaspiro[3.3]heptan-6-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine is Cn1nc(C(F)(F)F)cc1S(=O)N1CCC2(CC1)CC(NC1CC3(COC3)C1)CO2.
What is the InChIKey of 8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfinyl-N-(2-oxaspiro[3.3]heptan-6-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine?
The InChIKey is GWMBUXOQUOEJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F3N4O3S/c1-25-16(6-15(24-25)19(20,21)22)30(27)26-4-2-18(3-5-26)9-14(10-29-18)23-13-7-17(8-13)11-28-12-17/h6,13-14,23H,2-5,7-12H2,1H3.
What are the key properties of 8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfinyl-N-(2-oxaspiro[3.3]heptan-6-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine?
8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfinyl-N-(2-oxaspiro[3.3]heptan-6-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine has a molecular weight of 448.51 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfinyl-N-(2-oxaspiro[3.3]heptan-6-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine is sourced from PubChem (CID 169144160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).