(3S,4S)-3-methyl-8-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine

C20H22F3N7OS — CID 155796627

IUPAC(3S,4S)-3-methyl-8-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine
SMILESC[C@@H]1OCC2(CCN(c3nc4ncc(Sc5cccnc5C(F)(F)F)nc4[nH]3)CC2)[C@@H]1N
InChIInChI=1S/C20H22F3N7OS/c1-11-14(24)19(10-31-11)4-7-30(8-5-19)18-28-16-17(29-18)27-13(9-26-16)32-12-3-2-6-25-15(12)20(21,22)23/h2-3,6,9,11,14H,4-5,7-8,10,24H2,1H3,(H,26,27,28,29)/t11-,14+/m0/s1
InChIKeyCAENYNHIAMXYPJ-SMDDNHRTSA-N
MW465.51 g/mol
LogP3.25
Rot. Bonds3

About (3S,4S)-3-methyl-8-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine

(3S,4S)-3-methyl-8-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine (PubChem CID 155796627) has the molecular formula C20H22F3N7OS and a molecular weight of 465.51 g/mol. Its IUPAC name is (3S,4S)-3-methyl-8-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine.

Molecular Properties

Compound Name(3S,4S)-3-methyl-8-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine
PubChem CID155796627
Molecular FormulaC20H22F3N7OS
Molecular Weight465.51 g/mol
Exact Mass465.16
IUPAC Name(3S,4S)-3-methyl-8-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine
SMILESC[C@@H]1OCC2(CCN(c3nc4ncc(Sc5cccnc5C(F)(F)F)nc4[nH]3)CC2)[C@@H]1N
InChIInChI=1S/C20H22F3N7OS/c1-11-14(24)19(10-31-11)4-7-30(8-5-19)18-28-16-17(29-18)27-13(9-26-16)32-12-3-2-6-25-15(12)20(21,22)23/h2-3,6,9,11,14H,4-5,7-8,10,24H2,1H3,(H,26,27,28,29)/t11-,14+/m0/s1
InChIKeyCAENYNHIAMXYPJ-SMDDNHRTSA-N
XLogP3.25
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3S,4S)-3-methyl-8-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine with MolForge

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Launch Full Analysis

Related Compounds

(3S,4S)-8-[5-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-pyridinyl]sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 168286666
US10336774, Example 35
CID 118247719
US10336774, Example 48
CID 118247757
US10336774, Example 5
CID 118247856
US10858359, Example 40
CID 132222633
(4S)-8-[3-[2-(trifluoromethyl)pyridin-3-yl]sulfanyl-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 142484926
(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
US11179397, Example 38
CID 146466891
US11179397, Example 115
CID 146466942
US11179397, Example 116
CID 146466945
US11179397, Example 122
CID 146466948
US11179397, Example 37
CID 146466955

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-methyl-8-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine?
The IUPAC name of (3S,4S)-3-methyl-8-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine (CID 155796627) is (3S,4S)-3-methyl-8-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine.
What is the SMILES notation for (3S,4S)-3-methyl-8-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine?
The canonical SMILES for (3S,4S)-3-methyl-8-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine is C[C@@H]1OCC2(CCN(c3nc4ncc(Sc5cccnc5C(F)(F)F)nc4[nH]3)CC2)[C@@H]1N.
What is the InChIKey of (3S,4S)-3-methyl-8-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine?
The InChIKey is CAENYNHIAMXYPJ-SMDDNHRTSA-N. The full InChI is InChI=1S/C20H22F3N7OS/c1-11-14(24)19(10-31-11)4-7-30(8-5-19)18-28-16-17(29-18)27-13(9-26-16)32-12-3-2-6-25-15(12)20(21,22)23/h2-3,6,9,11,14H,4-5,7-8,10,24H2,1H3,(H,26,27,28,29)/t11-,14+/m0/s1.
What are the key properties of (3S,4S)-3-methyl-8-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine?
(3S,4S)-3-methyl-8-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine has a molecular weight of 465.51 g/mol, XLogP of 3.25, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-methyl-8-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine is sourced from PubChem (CID 155796627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).