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

C21H23F3N6S — CID 151014744

IUPAC(4R)-8-[8-[2-(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(Sc3ccccc3C(F)(F)F)c3ncnn13)CC2
InChIInChI=1S/C21H23F3N6S/c22-21(23,24)14-4-1-2-5-15(14)31-16-12-26-19(30-18(16)27-13-28-30)29-10-8-20(9-11-29)7-3-6-17(20)25/h1-2,4-5,12-13,17H,3,6-11,25H2/t17-/m1/s1
InChIKeyLWVHWHCCQZJUGT-QGZVFWFLSA-N
MW448.52 g/mol
LogP4.39
Rot. Bonds3

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

(4R)-8-[8-[2-(trifluoromethyl)phenyl]sulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine (PubChem CID 151014744) has the molecular formula C21H23F3N6S and a molecular weight of 448.52 g/mol. Its IUPAC name is (4R)-8-[8-[2-(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-[2-(trifluoromethyl)phenyl]sulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine
PubChem CID151014744
Molecular FormulaC21H23F3N6S
Molecular Weight448.52 g/mol
Exact Mass448.17
IUPAC Name(4R)-8-[8-[2-(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(Sc3ccccc3C(F)(F)F)c3ncnn13)CC2
InChIInChI=1S/C21H23F3N6S/c22-21(23,24)14-4-1-2-5-15(14)31-16-12-26-19(30-18(16)27-13-28-30)29-10-8-20(9-11-29)7-3-6-17(20)25/h1-2,4-5,12-13,17H,3,6-11,25H2/t17-/m1/s1
InChIKeyLWVHWHCCQZJUGT-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4R)-8-[8-[2-(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-[2-(trifluoromethyl)phenyl]sulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine (CID 151014744) is (4R)-8-[8-[2-(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-[2-(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-[2-(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(Sc3ccccc3C(F)(F)F)c3ncnn13)CC2.
What is the InChIKey of (4R)-8-[8-[2-(trifluoromethyl)phenyl]sulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine?
The InChIKey is LWVHWHCCQZJUGT-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H23F3N6S/c22-21(23,24)14-4-1-2-5-15(14)31-16-12-26-19(30-18(16)27-13-28-30)29-10-8-20(9-11-29)7-3-6-17(20)25/h1-2,4-5,12-13,17H,3,6-11,25H2/t17-/m1/s1.
What are the key properties of (4R)-8-[8-[2-(trifluoromethyl)phenyl]sulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine?
(4R)-8-[8-[2-(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-[2-(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 151014744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).