6-(2-methyl-1-oxa-3,8-diazaspiro[4.5]dec-2-en-8-yl)-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-amine

C18H19F3N6OS — CID 134401681

IUPAC6-(2-methyl-1-oxa-3,8-diazaspiro[4.5]dec-2-en-8-yl)-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-amine
SMILESCC1=NCC2(CCN(c3cnc(Sc4cccnc4C(F)(F)F)c(N)n3)CC2)O1
InChIInChI=1S/C18H19F3N6OS/c1-11-25-10-17(28-11)4-7-27(8-5-17)13-9-24-16(15(22)26-13)29-12-3-2-6-23-14(12)18(19,20)21/h2-3,6,9H,4-5,7-8,10H2,1H3,(H2,22,26)
InChIKeyBEZBQNDNVQQLCJ-UHFFFAOYSA-N
MW424.45 g/mol
LogP3.41
Rot. Bonds3

About 6-(2-methyl-1-oxa-3,8-diazaspiro[4.5]dec-2-en-8-yl)-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-amine

6-(2-methyl-1-oxa-3,8-diazaspiro[4.5]dec-2-en-8-yl)-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-amine (PubChem CID 134401681) has the molecular formula C18H19F3N6OS and a molecular weight of 424.45 g/mol. Its IUPAC name is 6-(2-methyl-1-oxa-3,8-diazaspiro[4.5]dec-2-en-8-yl)-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-amine.

Molecular Properties

Compound Name6-(2-methyl-1-oxa-3,8-diazaspiro[4.5]dec-2-en-8-yl)-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-amine
PubChem CID134401681
Molecular FormulaC18H19F3N6OS
Molecular Weight424.45 g/mol
Exact Mass424.13
IUPAC Name6-(2-methyl-1-oxa-3,8-diazaspiro[4.5]dec-2-en-8-yl)-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-amine
SMILESCC1=NCC2(CCN(c3cnc(Sc4cccnc4C(F)(F)F)c(N)n3)CC2)O1
InChIInChI=1S/C18H19F3N6OS/c1-11-25-10-17(28-11)4-7-27(8-5-17)13-9-24-16(15(22)26-13)29-12-3-2-6-23-14(12)18(19,20)21/h2-3,6,9H,4-5,7-8,10H2,1H3,(H2,22,26)
InChIKeyBEZBQNDNVQQLCJ-UHFFFAOYSA-N
XLogP3.41
TPSA89.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(2-methyl-1-oxa-3,8-diazaspiro[4.5]dec-2-en-8-yl)-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-amine?
The IUPAC name of 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) is 6-(2-methyl-1-oxa-3,8-diazaspiro[4.5]dec-2-en-8-yl)-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-amine.
What is the SMILES notation for 6-(2-methyl-1-oxa-3,8-diazaspiro[4.5]dec-2-en-8-yl)-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-amine?
The canonical SMILES for 6-(2-methyl-1-oxa-3,8-diazaspiro[4.5]dec-2-en-8-yl)-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-amine is CC1=NCC2(CCN(c3cnc(Sc4cccnc4C(F)(F)F)c(N)n3)CC2)O1.
What is the InChIKey of 6-(2-methyl-1-oxa-3,8-diazaspiro[4.5]dec-2-en-8-yl)-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-amine?
The InChIKey is BEZBQNDNVQQLCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N6OS/c1-11-25-10-17(28-11)4-7-27(8-5-17)13-9-24-16(15(22)26-13)29-12-3-2-6-23-14(12)18(19,20)21/h2-3,6,9H,4-5,7-8,10H2,1H3,(H2,22,26).
What are the key properties of 6-(2-methyl-1-oxa-3,8-diazaspiro[4.5]dec-2-en-8-yl)-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-amine?
6-(2-methyl-1-oxa-3,8-diazaspiro[4.5]dec-2-en-8-yl)-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-amine has a molecular weight of 424.45 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methyl-1-oxa-3,8-diazaspiro[4.5]dec-2-en-8-yl)-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-amine is sourced from PubChem (CID 134401681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).