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

C20H24F3N5O2S2 — CID 146447695

IUPAC(3S,4S)-3-methyl-8-[3-methylsulfinyl-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine
SMILESC[C@@H]1OCC2(CCN(c3ncc(Sc4cccnc4C(F)(F)F)nc3S(C)=O)CC2)[C@@H]1N
InChIInChI=1S/C20H24F3N5O2S2/c1-12-15(24)19(11-30-12)5-8-28(9-6-19)17-18(32(2)29)27-14(10-26-17)31-13-4-3-7-25-16(13)20(21,22)23/h3-4,7,10,12,15H,5-6,8-9,11,24H2,1-2H3/t12-,15+,32?/m0/s1
InChIKeyLKYJOKSWOZTEMA-GTJYPGMGSA-N
MW487.57 g/mol
LogP3.11
Rot. Bonds4

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

(3S,4S)-3-methyl-8-[3-methylsulfinyl-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine (PubChem CID 146447695) has the molecular formula C20H24F3N5O2S2 and a molecular weight of 487.57 g/mol. Its IUPAC name is (3S,4S)-3-methyl-8-[3-methylsulfinyl-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine.

Molecular Properties

Compound Name(3S,4S)-3-methyl-8-[3-methylsulfinyl-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine
PubChem CID146447695
Molecular FormulaC20H24F3N5O2S2
Molecular Weight487.57 g/mol
Exact Mass487.13
IUPAC Name(3S,4S)-3-methyl-8-[3-methylsulfinyl-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine
SMILESC[C@@H]1OCC2(CCN(c3ncc(Sc4cccnc4C(F)(F)F)nc3S(C)=O)CC2)[C@@H]1N
InChIInChI=1S/C20H24F3N5O2S2/c1-12-15(24)19(11-30-12)5-8-28(9-6-19)17-18(32(2)29)27-14(10-26-17)31-13-4-3-7-25-16(13)20(21,22)23/h3-4,7,10,12,15H,5-6,8-9,11,24H2,1-2H3/t12-,15+,32?/m0/s1
InChIKeyLKYJOKSWOZTEMA-GTJYPGMGSA-N
XLogP3.11
TPSA94.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.57
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-methyl-8-[3-methylsulfinyl-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine?
The IUPAC name of (3S,4S)-3-methyl-8-[3-methylsulfinyl-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine (CID 146447695) is (3S,4S)-3-methyl-8-[3-methylsulfinyl-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine.
What is the SMILES notation for (3S,4S)-3-methyl-8-[3-methylsulfinyl-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine?
The canonical SMILES for (3S,4S)-3-methyl-8-[3-methylsulfinyl-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine is C[C@@H]1OCC2(CCN(c3ncc(Sc4cccnc4C(F)(F)F)nc3S(C)=O)CC2)[C@@H]1N.
What is the InChIKey of (3S,4S)-3-methyl-8-[3-methylsulfinyl-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine?
The InChIKey is LKYJOKSWOZTEMA-GTJYPGMGSA-N. The full InChI is InChI=1S/C20H24F3N5O2S2/c1-12-15(24)19(11-30-12)5-8-28(9-6-19)17-18(32(2)29)27-14(10-26-17)31-13-4-3-7-25-16(13)20(21,22)23/h3-4,7,10,12,15H,5-6,8-9,11,24H2,1-2H3/t12-,15+,32?/m0/s1.
What are the key properties of (3S,4S)-3-methyl-8-[3-methylsulfinyl-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine?
(3S,4S)-3-methyl-8-[3-methylsulfinyl-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine has a molecular weight of 487.57 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-methyl-8-[3-methylsulfinyl-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine is sourced from PubChem (CID 146447695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).