(4S)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-1-oxa-8-azaspiro[4.5]decan-4-amine;(4R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-1-oxa-8-azaspiro[4.5]decan-4-amine

C36H42F6N12O2S2 — CID 158251204

IUPAC(4S)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-1-oxa-8-azaspiro[4.5]decan-4-amine;(4R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-1-oxa-8-azaspiro[4.5]decan-4-amine
SMILESNc1nc(N2CCC3(CC2)OCC[C@@H]3N)cnc1Sc1cccnc1C(F)(F)F.Nc1nc(N2CCC3(CC2)OCC[C@H]3N)cnc1Sc1cccnc1C(F)(F)F
InChIInChI=1S/2C18H21F3N6OS/c2*19-18(20,21)14-11(2-1-6-24-14)29-16-15(23)26-13(10-25-16)27-7-4-17(5-8-27)12(22)3-9-28-17/h2*1-2,6,10,12H,3-5,7-9,22H2,(H2,23,26)/t2*12-/m10/s1
InChIKeyGGSTZALSKDLJLY-IZIBOJBPSA-N
MW852.94 g/mol
LogP5.42
Rot. Bonds6

About (4S)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-1-oxa-8-azaspiro[4.5]decan-4-amine;(4R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-1-oxa-8-azaspiro[4.5]decan-4-amine

(4S)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-1-oxa-8-azaspiro[4.5]decan-4-amine;(4R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-1-oxa-8-azaspiro[4.5]decan-4-amine (PubChem CID 158251204) has the molecular formula C36H42F6N12O2S2 and a molecular weight of 852.94 g/mol. Its IUPAC name is (4S)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-1-oxa-8-azaspiro[4.5]decan-4-amine;(4R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-1-oxa-8-azaspiro[4.5]decan-4-amine.

Molecular Properties

Compound Name(4S)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-1-oxa-8-azaspiro[4.5]decan-4-amine;(4R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-1-oxa-8-azaspiro[4.5]decan-4-amine
PubChem CID158251204
Molecular FormulaC36H42F6N12O2S2
Molecular Weight852.94 g/mol
Exact Mass852.29
IUPAC Name(4S)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-1-oxa-8-azaspiro[4.5]decan-4-amine;(4R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-1-oxa-8-azaspiro[4.5]decan-4-amine
SMILESNc1nc(N2CCC3(CC2)OCC[C@@H]3N)cnc1Sc1cccnc1C(F)(F)F.Nc1nc(N2CCC3(CC2)OCC[C@H]3N)cnc1Sc1cccnc1C(F)(F)F
InChIInChI=1S/2C18H21F3N6OS/c2*19-18(20,21)14-11(2-1-6-24-14)29-16-15(23)26-13(10-25-16)27-7-4-17(5-8-27)12(22)3-9-28-17/h2*1-2,6,10,12H,3-5,7-9,22H2,(H2,23,26)/t2*12-/m10/s1
InChIKeyGGSTZALSKDLJLY-IZIBOJBPSA-N
XLogP5.42
TPSA206.36 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500852.94
LogP ≤ 55.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Analyze (4S)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-1-oxa-8-azaspiro[4.5]decan-4-amine;(4R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-1-oxa-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

Related Compounds

US10336774, Example 35
CID 118247719
US10336774, Example 5
CID 118247856
(3S,4S)-3-methyl-8-[3-methylsulfinyl-5-[2-(trifluoromethyl)pyridin-3-yl]sulfanylpyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 146447695
(4S)-8-[6-amino-5-[2-(trifluoromethyl)pyridin-3-yl]sulfanylpyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 118238466
8-[6-Amino-5-[2-(trifluoromethyl)pyridin-3-yl]sulfanylpyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 118238311
(4R)-8-[6-amino-5-[2-(trifluoromethyl)pyridin-3-yl]sulfanylpyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 118247697
(4S)-8-[6-amino-5-[2-(trifluoromethyl)pyridin-3-yl]sulfanylpyrazin-2-yl]-1-oxa-8-azaspiro[4.5]decan-4-amine
CID 118247860
(3S,4S)-3-methyl-8-[5-[2-(trifluoromethyl)pyridin-4-yl]sulfanylpyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 124146294
(4S)-8-[5-[2-(trifluoromethyl)pyridin-3-yl]sulfanylpyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 124146412
6-(2-Methyl-1-oxa-3,8-diazaspiro[4.5]dec-2-en-8-yl)-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-amine
CID 134401681
6-[(4S)-4-methyl-1-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2-(trifluoromethyl)pyridin-3-yl]sulfanylpyrazin-2-amine
CID 135225735
6-[(4R)-4-methyl-1-oxa-8-azaspiro[4.5]decan-8-yl]-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-amine
CID 135225739

Frequently Asked Questions

What is the IUPAC name of (4S)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-1-oxa-8-azaspiro[4.5]decan-4-amine;(4R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-1-oxa-8-azaspiro[4.5]decan-4-amine?
The IUPAC name of (4S)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-1-oxa-8-azaspiro[4.5]decan-4-amine;(4R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-1-oxa-8-azaspiro[4.5]decan-4-amine (CID 158251204) is (4S)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-1-oxa-8-azaspiro[4.5]decan-4-amine;(4R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-1-oxa-8-azaspiro[4.5]decan-4-amine.
What is the SMILES notation for (4S)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-1-oxa-8-azaspiro[4.5]decan-4-amine;(4R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-1-oxa-8-azaspiro[4.5]decan-4-amine?
The canonical SMILES for (4S)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-1-oxa-8-azaspiro[4.5]decan-4-amine;(4R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-1-oxa-8-azaspiro[4.5]decan-4-amine is Nc1nc(N2CCC3(CC2)OCC[C@@H]3N)cnc1Sc1cccnc1C(F)(F)F.Nc1nc(N2CCC3(CC2)OCC[C@H]3N)cnc1Sc1cccnc1C(F)(F)F.
What is the InChIKey of (4S)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-1-oxa-8-azaspiro[4.5]decan-4-amine;(4R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-1-oxa-8-azaspiro[4.5]decan-4-amine?
The InChIKey is GGSTZALSKDLJLY-IZIBOJBPSA-N. The full InChI is InChI=1S/2C18H21F3N6OS/c2*19-18(20,21)14-11(2-1-6-24-14)29-16-15(23)26-13(10-25-16)27-7-4-17(5-8-27)12(22)3-9-28-17/h2*1-2,6,10,12H,3-5,7-9,22H2,(H2,23,26)/t2*12-/m10/s1.
What are the key properties of (4S)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-1-oxa-8-azaspiro[4.5]decan-4-amine;(4R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-1-oxa-8-azaspiro[4.5]decan-4-amine?
(4S)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-1-oxa-8-azaspiro[4.5]decan-4-amine;(4R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-1-oxa-8-azaspiro[4.5]decan-4-amine has a molecular weight of 852.94 g/mol, XLogP of 5.42, 6 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-1-oxa-8-azaspiro[4.5]decan-4-amine;(4R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-1-oxa-8-azaspiro[4.5]decan-4-amine is sourced from PubChem (CID 158251204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).