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

C₁₉H₂₂F₃N₅OS — CID 139365342

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 CID: 139365342
• Molecular Formula: C₁₉H₂₂F₃N₅OS
• Molecular Weight: 425.48 g/mol
• Exact Mass: 425.15
• IUPAC Name: (3S)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-3-ol
• SMILES: Nc1nc(N2CCC3(CC[C@H](O)C3)CC2)cnc1Sc1cccnc1C(F)(F)F
• InChI: 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
• InChIKey: OLDOTOIWPCSTIJ-LBPRGKRZSA-N
• XLogP: 3.76
• TPSA: 88.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.48
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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).

Sources

• PubChem CID 139365342 — identifiers, structure, computed properties (public domain)

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