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

C18H21F3N6OS — CID 118247860

IUPAC(4S)-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
InChIInChI=1S/C18H21F3N6OS/c19-18(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/h1-2,6,10,12H,3-5,7-9,22H2,(H2,23,26)/t12-/m0/s1
InChIKeyJRTSHRXLBPXBHG-LBPRGKRZSA-N
MW426.47 g/mol
LogP2.71
Rot. Bonds3

About (4S)-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 (PubChem CID 118247860) has the molecular formula C18H21F3N6OS and a molecular weight of 426.47 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.

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
PubChem CID118247860
Molecular FormulaC18H21F3N6OS
Molecular Weight426.47 g/mol
Exact Mass426.14
IUPAC Name(4S)-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
InChIInChI=1S/C18H21F3N6OS/c19-18(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/h1-2,6,10,12H,3-5,7-9,22H2,(H2,23,26)/t12-/m0/s1
InChIKeyJRTSHRXLBPXBHG-LBPRGKRZSA-N
XLogP2.71
TPSA103.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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?
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 (CID 118247860) is (4S)-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?
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 is 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?
The InChIKey is JRTSHRXLBPXBHG-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H21F3N6OS/c19-18(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/h1-2,6,10,12H,3-5,7-9,22H2,(H2,23,26)/t12-/m0/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?
(4S)-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 426.47 g/mol, XLogP of 2.71, 3 rotatable bonds, 2 hydrogen bond donors, and 8 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 is sourced from PubChem (CID 118247860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).