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

C19H22F3N5OS — CID 139365342

IUPAC(3S)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-3-ol
SMILESNc1nc(N2CCC3(CC[C@H](O)C3)CC2)cnc1Sc1cccnc1C(F)(F)F
InChIInChI=1S/C19H22F3N5OS/c20-19(21,22)15-13(2-1-7-24-15)29-17-16(23)26-14(11-25-17)27-8-5-18(6-9-27)4-3-12(28)10-18/h1-2,7,11-12,28H,3-6,8-10H2,(H2,23,26)/t12-/m0/s1
InChIKeyOLDOTOIWPCSTIJ-LBPRGKRZSA-N
MW425.48 g/mol
LogP3.76
Rot. Bonds3

About (3S)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-3-ol

(3S)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-3-ol (PubChem CID 139365342) has the molecular formula C19H22F3N5OS and a molecular weight of 425.48 g/mol. Its IUPAC name is (3S)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-3-ol.

Molecular Properties

Compound Name(3S)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-3-ol
PubChem CID139365342
Molecular FormulaC19H22F3N5OS
Molecular Weight425.48 g/mol
Exact Mass425.15
IUPAC Name(3S)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-3-ol
SMILESNc1nc(N2CCC3(CC[C@H](O)C3)CC2)cnc1Sc1cccnc1C(F)(F)F
InChIInChI=1S/C19H22F3N5OS/c20-19(21,22)15-13(2-1-7-24-15)29-17-16(23)26-14(11-25-17)27-8-5-18(6-9-27)4-3-12(28)10-18/h1-2,7,11-12,28H,3-6,8-10H2,(H2,23,26)/t12-/m0/s1
InChIKeyOLDOTOIWPCSTIJ-LBPRGKRZSA-N
XLogP3.76
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.48
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-3-ol?
The IUPAC name of (3S)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-3-ol (CID 139365342) is (3S)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-3-ol.
What is the SMILES notation for (3S)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-3-ol?
The canonical SMILES for (3S)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-3-ol is Nc1nc(N2CCC3(CC[C@H](O)C3)CC2)cnc1Sc1cccnc1C(F)(F)F.
What is the InChIKey of (3S)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-3-ol?
The InChIKey is OLDOTOIWPCSTIJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H22F3N5OS/c20-19(21,22)15-13(2-1-7-24-15)29-17-16(23)26-14(11-25-17)27-8-5-18(6-9-27)4-3-12(28)10-18/h1-2,7,11-12,28H,3-6,8-10H2,(H2,23,26)/t12-/m0/s1.
What are the key properties of (3S)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-3-ol?
(3S)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-3-ol has a molecular weight of 425.48 g/mol, XLogP of 3.76, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-3-ol is sourced from PubChem (CID 139365342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).