(4R)-4-methyl-8-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decane

C20H23F3N4S — CID 135194191

IUPAC(4R)-4-methyl-8-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decane
SMILESC[C@@H]1CCCC12CCN(c1cnc(Sc3cccnc3C(F)(F)F)cn1)CC2
InChIInChI=1S/C20H23F3N4S/c1-14-4-2-6-19(14)7-10-27(11-8-19)16-12-26-17(13-25-16)28-15-5-3-9-24-18(15)20(21,22)23/h3,5,9,12-14H,2,4,6-8,10-11H2,1H3/t14-/m1/s1
InChIKeyUQSOZNHKVOYDSO-CQSZACIVSA-N
MW408.49 g/mol
LogP5.45
Rot. Bonds3

About (4R)-4-methyl-8-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decane

(4R)-4-methyl-8-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decane (PubChem CID 135194191) has the molecular formula C20H23F3N4S and a molecular weight of 408.49 g/mol. Its IUPAC name is (4R)-4-methyl-8-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decane.

Molecular Properties

Compound Name(4R)-4-methyl-8-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decane
PubChem CID135194191
Molecular FormulaC20H23F3N4S
Molecular Weight408.49 g/mol
Exact Mass408.16
IUPAC Name(4R)-4-methyl-8-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decane
SMILESC[C@@H]1CCCC12CCN(c1cnc(Sc3cccnc3C(F)(F)F)cn1)CC2
InChIInChI=1S/C20H23F3N4S/c1-14-4-2-6-19(14)7-10-27(11-8-19)16-12-26-17(13-25-16)28-15-5-3-9-24-18(15)20(21,22)23/h3,5,9,12-14H,2,4,6-8,10-11H2,1H3/t14-/m1/s1
InChIKeyUQSOZNHKVOYDSO-CQSZACIVSA-N
XLogP5.45
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.49
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-methyl-8-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decane?
The IUPAC name of (4R)-4-methyl-8-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decane (CID 135194191) is (4R)-4-methyl-8-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decane.
What is the SMILES notation for (4R)-4-methyl-8-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decane?
The canonical SMILES for (4R)-4-methyl-8-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decane is C[C@@H]1CCCC12CCN(c1cnc(Sc3cccnc3C(F)(F)F)cn1)CC2.
What is the InChIKey of (4R)-4-methyl-8-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decane?
The InChIKey is UQSOZNHKVOYDSO-CQSZACIVSA-N. The full InChI is InChI=1S/C20H23F3N4S/c1-14-4-2-6-19(14)7-10-27(11-8-19)16-12-26-17(13-25-16)28-15-5-3-9-24-18(15)20(21,22)23/h3,5,9,12-14H,2,4,6-8,10-11H2,1H3/t14-/m1/s1.
What are the key properties of (4R)-4-methyl-8-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decane?
(4R)-4-methyl-8-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decane has a molecular weight of 408.49 g/mol, XLogP of 5.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-methyl-8-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decane is sourced from PubChem (CID 135194191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).