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

C20H22F3N7S — CID 139427830

IUPAC(4R)-8-[8-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine
SMILESN[C@@H]1CCCC12CCN(c1ncc(Sc3cccnc3C(F)(F)F)c3nncn13)CC2
InChIInChI=1S/C20H22F3N7S/c21-20(22,23)16-13(3-2-8-25-16)31-14-11-26-18(30-12-27-28-17(14)30)29-9-6-19(7-10-29)5-1-4-15(19)24/h2-3,8,11-12,15H,1,4-7,9-10,24H2/t15-/m1/s1
InChIKeyWEMPHTYETLNAGC-OAHLLOKOSA-N
MW449.51 g/mol
LogP3.79
Rot. Bonds3

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

(4R)-8-[8-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine (PubChem CID 139427830) has the molecular formula C20H22F3N7S and a molecular weight of 449.51 g/mol. Its IUPAC name is (4R)-8-[8-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine.

Molecular Properties

Compound Name(4R)-8-[8-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine
PubChem CID139427830
Molecular FormulaC20H22F3N7S
Molecular Weight449.51 g/mol
Exact Mass449.16
IUPAC Name(4R)-8-[8-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine
SMILESN[C@@H]1CCCC12CCN(c1ncc(Sc3cccnc3C(F)(F)F)c3nncn13)CC2
InChIInChI=1S/C20H22F3N7S/c21-20(22,23)16-13(3-2-8-25-16)31-14-11-26-18(30-12-27-28-17(14)30)29-9-6-19(7-10-29)5-1-4-15(19)24/h2-3,8,11-12,15H,1,4-7,9-10,24H2/t15-/m1/s1
InChIKeyWEMPHTYETLNAGC-OAHLLOKOSA-N
XLogP3.79
TPSA85.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

3-(methylthio)-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 44444340
(4R)-8-[3-[2-(trifluoromethyl)pyridin-3-yl]sulfanyl-1H-pyrazolo[3,4-b]pyrazin-6-yl]-8-azaspiro[4.5]decan-4-amine
CID 135388182
(4R)-8-[8-[2-(trifluoromethyl)pyridin-3-yl]sulfanylimidazo[1,2-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine
CID 139427654
(4R)-8-[8-[3-(trifluoromethyl)pyridin-4-yl]sulfanylimidazo[1,2-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine
CID 139427701
US11179397, Example 53
CID 146466864
US11179397, Example 51
CID 146466920
US11179397, Example 17
CID 146466996
(4R)-8-[8-(6-amino-3-chloro-2-methylpyridin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-2,2-difluoro-8-azaspiro[4.5]decan-4-amine
CID 153334932
6-(2,4-Difluorophenyl)sulfanyl-3-piperidin-4-yl-[1,2,4]triazolo[4,3-a]pyridine;hydrochloride
CID 46226956
(4R)-8-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine
CID 155796634
(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
US11179397, Example 50
CID 146466998

Frequently Asked Questions

What is the IUPAC name of (4R)-8-[8-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine?
The IUPAC name of (4R)-8-[8-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine (CID 139427830) is (4R)-8-[8-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine.
What is the SMILES notation for (4R)-8-[8-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine?
The canonical SMILES for (4R)-8-[8-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine is N[C@@H]1CCCC12CCN(c1ncc(Sc3cccnc3C(F)(F)F)c3nncn13)CC2.
What is the InChIKey of (4R)-8-[8-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine?
The InChIKey is WEMPHTYETLNAGC-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H22F3N7S/c21-20(22,23)16-13(3-2-8-25-16)31-14-11-26-18(30-12-27-28-17(14)30)29-9-6-19(7-10-29)5-1-4-15(19)24/h2-3,8,11-12,15H,1,4-7,9-10,24H2/t15-/m1/s1.
What are the key properties of (4R)-8-[8-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine?
(4R)-8-[8-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine has a molecular weight of 449.51 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-8-[8-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine is sourced from PubChem (CID 139427830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).