N-[8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-3,3-difluoro-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide

C23H29F5N6OS2 — CID 118238443

About N-[8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-3,3-difluoro-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide

N-[8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-3,3-difluoro-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide (PubChem CID 118238443) has the molecular formula C23H29F5N6OS2 and a molecular weight of 564.65 g/mol. Its IUPAC name is N-[8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-3,3-difluoro-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide.

Molecular Properties

• Compound Name: N-[8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-3,3-difluoro-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide
• PubChem CID: 118238443
• Molecular Formula: C23H29F5N6OS2
• Molecular Weight: 564.65 g/mol
• Exact Mass: 564.18
• IUPAC Name: N-[8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-3,3-difluoro-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide
• SMILES: CC(C)(C)S(=O)NC1C(F)(F)CCC12CCN(c1cnc(Sc3cccnc3C(F)(F)F)c(N)n1)CC2
• InChI: InChI=1S/C23H29F5N6OS2/c1-20(2,3)37(35)33-19-21(6-7-22(19,24)25)8-11-34(12-9-21)15-13-31-18(17(29)32-15)36-14-5-4-10-30-16(14)23(26,27)28/h4-5,10,13,19,33H,6-9,11-12H2,1-3H3,(H2,29,32)
• InChIKey: NBKZQQIUOUBHIG-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 97.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.65
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-3,3-difluoro-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide?

The IUPAC name of N-[8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-3,3-difluoro-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide (CID 118238443) is N-[8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-3,3-difluoro-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide.

What is the SMILES notation for N-[8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-3,3-difluoro-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide?

The canonical SMILES for N-[8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-3,3-difluoro-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide is CC(C)(C)S(=O)NC1C(F)(F)CCC12CCN(c1cnc(Sc3cccnc3C(F)(F)F)c(N)n1)CC2.

What is the InChIKey of N-[8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-3,3-difluoro-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide?

The InChIKey is NBKZQQIUOUBHIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F5N6OS2/c1-20(2,3)37(35)33-19-21(6-7-22(19,24)25)8-11-34(12-9-21)15-13-31-18(17(29)32-15)36-14-5-4-10-30-16(14)23(26,27)28/h4-5,10,13,19,33H,6-9,11-12H2,1-3H3,(H2,29,32).

What are the key properties of N-[8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-3,3-difluoro-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide?

N-[8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-3,3-difluoro-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 564.65 g/mol, XLogP of 5.06, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-3,3-difluoro-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 118238443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).