8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-1-imino-2,8-diazaspiro[4.5]decan-3-one

C18H18F3N7OS — CID 140765896

IUPAC8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-1-imino-2,8-diazaspiro[4.5]decan-3-one
SMILES[H]/N=C1\NC(=O)CC12CCN(c1cnc(Sc3cccnc3C(F)(F)F)c(N)n1)CC2
InChIInChI=1S/C18H18F3N7OS/c19-18(20,21)13-10(2-1-5-24-13)30-15-14(22)26-11(9-25-15)28-6-3-17(4-7-28)8-12(29)27-16(17)23/h1-2,5,9H,3-4,6-8H2,(H2,22,26)(H2,23,27,29)
InChIKeyQZZBGWQELQJLSM-UHFFFAOYSA-N
MW437.45 g/mol
LogP2.71
Rot. Bonds3

About 8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-1-imino-2,8-diazaspiro[4.5]decan-3-one

8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-1-imino-2,8-diazaspiro[4.5]decan-3-one (PubChem CID 140765896) has the molecular formula C18H18F3N7OS and a molecular weight of 437.45 g/mol. Its IUPAC name is 8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-1-imino-2,8-diazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-1-imino-2,8-diazaspiro[4.5]decan-3-one
PubChem CID140765896
Molecular FormulaC18H18F3N7OS
Molecular Weight437.45 g/mol
Exact Mass437.12
IUPAC Name8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-1-imino-2,8-diazaspiro[4.5]decan-3-one
SMILES[H]/N=C1\NC(=O)CC12CCN(c1cnc(Sc3cccnc3C(F)(F)F)c(N)n1)CC2
InChIInChI=1S/C18H18F3N7OS/c19-18(20,21)13-10(2-1-5-24-13)30-15-14(22)26-11(9-25-15)28-6-3-17(4-7-28)8-12(29)27-16(17)23/h1-2,5,9H,3-4,6-8H2,(H2,22,26)(H2,23,27,29)
InChIKeyQZZBGWQELQJLSM-UHFFFAOYSA-N
XLogP2.71
TPSA120.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-1-imino-2,8-diazaspiro[4.5]decan-3-one?
The IUPAC name of 8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-1-imino-2,8-diazaspiro[4.5]decan-3-one (CID 140765896) is 8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-1-imino-2,8-diazaspiro[4.5]decan-3-one.
What is the SMILES notation for 8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-1-imino-2,8-diazaspiro[4.5]decan-3-one?
The canonical SMILES for 8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-1-imino-2,8-diazaspiro[4.5]decan-3-one is [H]/N=C1\NC(=O)CC12CCN(c1cnc(Sc3cccnc3C(F)(F)F)c(N)n1)CC2.
What is the InChIKey of 8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-1-imino-2,8-diazaspiro[4.5]decan-3-one?
The InChIKey is QZZBGWQELQJLSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N7OS/c19-18(20,21)13-10(2-1-5-24-13)30-15-14(22)26-11(9-25-15)28-6-3-17(4-7-28)8-12(29)27-16(17)23/h1-2,5,9H,3-4,6-8H2,(H2,22,26)(H2,23,27,29).
What are the key properties of 8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-1-imino-2,8-diazaspiro[4.5]decan-3-one?
8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-1-imino-2,8-diazaspiro[4.5]decan-3-one has a molecular weight of 437.45 g/mol, XLogP of 2.71, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-1-imino-2,8-diazaspiro[4.5]decan-3-one is sourced from PubChem (CID 140765896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).