(4R)-8-[8-[3-(trifluoromethyl)phenyl]sulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine

C21H23F3N6S — CID 139427463

IUPAC(4R)-8-[8-[3-(trifluoromethyl)phenyl]sulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine
SMILESN[C@@H]1CCCC12CCN(c1ncc(Sc3cccc(C(F)(F)F)c3)c3ncnn13)CC2
InChIInChI=1S/C21H23F3N6S/c22-21(23,24)14-3-1-4-15(11-14)31-16-12-26-19(30-18(16)27-13-28-30)29-9-7-20(8-10-29)6-2-5-17(20)25/h1,3-4,11-13,17H,2,5-10,25H2/t17-/m1/s1
InChIKeyKEBCQGSSSIAAIN-QGZVFWFLSA-N
MW448.52 g/mol
LogP4.39
Rot. Bonds3

About (4R)-8-[8-[3-(trifluoromethyl)phenyl]sulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine

(4R)-8-[8-[3-(trifluoromethyl)phenyl]sulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine (PubChem CID 139427463) has the molecular formula C21H23F3N6S and a molecular weight of 448.52 g/mol. Its IUPAC name is (4R)-8-[8-[3-(trifluoromethyl)phenyl]sulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine.

Molecular Properties

Compound Name(4R)-8-[8-[3-(trifluoromethyl)phenyl]sulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine
PubChem CID139427463
Molecular FormulaC21H23F3N6S
Molecular Weight448.52 g/mol
Exact Mass448.17
IUPAC Name(4R)-8-[8-[3-(trifluoromethyl)phenyl]sulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine
SMILESN[C@@H]1CCCC12CCN(c1ncc(Sc3cccc(C(F)(F)F)c3)c3ncnn13)CC2
InChIInChI=1S/C21H23F3N6S/c22-21(23,24)14-3-1-4-15(11-14)31-16-12-26-19(30-18(16)27-13-28-30)29-9-7-20(8-10-29)6-2-5-17(20)25/h1,3-4,11-13,17H,2,5-10,25H2/t17-/m1/s1
InChIKeyKEBCQGSSSIAAIN-QGZVFWFLSA-N
XLogP4.39
TPSA72.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(3-Methylphenyl)sulfanyl-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 130434411
(4R)-8-[8-[2-(trifluoromethyl)pyridin-3-yl]sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine
CID 139427830
CID 134796185
CID 134796185
(4R)-8-[8-[3-(trifluoromethyl)pyridin-4-yl]sulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine
CID 139427351
(R)-8-(8-((2,4-dichlorophenyl)thio)-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-1-amine
CID 139427224
(R)-8-(8-((2-chlorophenyl)thio)-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-1-amine
CID 139427229
(R)-8-(8-((2-methylpyridin-3-yl)thio)-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-1-amine
CID 139427350
(R)-8-(8-((2-isopropylphenyl)thio)-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-1-amine
CID 139427355
(R)-8-(8((2-chloropyridin-3-yl)thio)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-1-amine
CID 139427393
(R)-8-(8-((2,3-dichlorophenyl)thio)-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-1-amine
CID 139427435
(R)-8-(8-(naphthalen-1-ylthio)-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-1-amine
CID 139427831
CID 134798555
CID 134798555

Frequently Asked Questions

What is the IUPAC name of (4R)-8-[8-[3-(trifluoromethyl)phenyl]sulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine?
The IUPAC name of (4R)-8-[8-[3-(trifluoromethyl)phenyl]sulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine (CID 139427463) is (4R)-8-[8-[3-(trifluoromethyl)phenyl]sulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine.
What is the SMILES notation for (4R)-8-[8-[3-(trifluoromethyl)phenyl]sulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine?
The canonical SMILES for (4R)-8-[8-[3-(trifluoromethyl)phenyl]sulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine is N[C@@H]1CCCC12CCN(c1ncc(Sc3cccc(C(F)(F)F)c3)c3ncnn13)CC2.
What is the InChIKey of (4R)-8-[8-[3-(trifluoromethyl)phenyl]sulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine?
The InChIKey is KEBCQGSSSIAAIN-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H23F3N6S/c22-21(23,24)14-3-1-4-15(11-14)31-16-12-26-19(30-18(16)27-13-28-30)29-9-7-20(8-10-29)6-2-5-17(20)25/h1,3-4,11-13,17H,2,5-10,25H2/t17-/m1/s1.
What are the key properties of (4R)-8-[8-[3-(trifluoromethyl)phenyl]sulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine?
(4R)-8-[8-[3-(trifluoromethyl)phenyl]sulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine has a molecular weight of 448.52 g/mol, XLogP of 4.39, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-8-[8-[3-(trifluoromethyl)phenyl]sulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine is sourced from PubChem (CID 139427463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).