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

C23H30F4N6OS2 — CID 163686081

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

(S)-N-[8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-3-fluoro-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide (PubChem CID 163686081) has the molecular formula C23H30F4N6OS2 and a molecular weight of 546.66 g/mol. Its IUPAC name is (S)-N-[8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-3-fluoro-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide.

Molecular Properties

• Compound Name: (S)-N-[8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-3-fluoro-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide
• PubChem CID: 163686081
• Molecular Formula: C23H30F4N6OS2
• Molecular Weight: 546.66 g/mol
• Exact Mass: 546.19
• IUPAC Name: (S)-N-[8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-3-fluoro-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide
• SMILES: CC(C)(C)[S@](=O)NC1C(F)CCC12CCN(c1cnc(Sc3cccnc3C(F)(F)F)c(N)n1)CC2
• InChI: InChI=1S/C23H30F4N6OS2/c1-21(2,3)36(34)32-17-14(24)6-7-22(17)8-11-33(12-9-22)16-13-30-20(19(28)31-16)35-15-5-4-10-29-18(15)23(25,26)27/h4-5,10,13-14,17,32H,6-9,11-12H2,1-3H3,(H2,28,31)/t14?,17?,36-/m0/s1
• InChIKey: JOZOJLCWBLPYMA-PWBVCUGUSA-N
• XLogP: 4.76
• TPSA: 97.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.66
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (S)-N-[8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-3-fluoro-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide (CID 163686081) is (S)-N-[8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-3-fluoro-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide.

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

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

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

The InChIKey is JOZOJLCWBLPYMA-PWBVCUGUSA-N. The full InChI is InChI=1S/C23H30F4N6OS2/c1-21(2,3)36(34)32-17-14(24)6-7-22(17)8-11-33(12-9-22)16-13-30-20(19(28)31-16)35-15-5-4-10-29-18(15)23(25,26)27/h4-5,10,13-14,17,32H,6-9,11-12H2,1-3H3,(H2,28,31)/t14?,17?,36-/m0/s1.

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

(S)-N-[8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-3-fluoro-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 546.66 g/mol, XLogP of 4.76, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (S)-N-[8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-3-fluoro-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 163686081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).