tert-butyl N-[[1-[3-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]sulfonylpiperidin-3-yl]methyl]carbamate

C25H31F3N6O4S — CID 134166378

About tert-butyl N-[[1-[3-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]sulfonylpiperidin-3-yl]methyl]carbamate

tert-butyl N-[[1-[3-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]sulfonylpiperidin-3-yl]methyl]carbamate (PubChem CID 134166378) has the molecular formula C25H31F3N6O4S and a molecular weight of 568.62 g/mol. Its IUPAC name is tert-butyl N-[[1-[3-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]sulfonylpiperidin-3-yl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[1-[3-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]sulfonylpiperidin-3-yl]methyl]carbamate
• PubChem CID: 134166378
• Molecular Formula: C25H31F3N6O4S
• Molecular Weight: 568.62 g/mol
• Exact Mass: 568.21
• IUPAC Name: tert-butyl N-[[1-[3-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]sulfonylpiperidin-3-yl]methyl]carbamate
• SMILES: Cc1ccc(S(=O)(=O)N2CCCC(CNC(=O)OC(C)(C)C)C2)cc1-c1cnc2c(N)nc(C(F)(F)F)cn12
• InChI: InChI=1S/C25H31F3N6O4S/c1-15-7-8-17(10-18(15)19-12-30-22-21(29)32-20(14-34(19)22)25(26,27)28)39(36,37)33-9-5-6-16(13-33)11-31-23(35)38-24(2,3)4/h7-8,10,12,14,16H,5-6,9,11,13H2,1-4H3,(H2,29,32)(H,31,35)
• InChIKey: WSRZTHIZWJMSMO-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 131.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.62
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[3-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]sulfonylpiperidin-3-yl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[1-[3-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]sulfonylpiperidin-3-yl]methyl]carbamate (CID 134166378) is tert-butyl N-[[1-[3-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]sulfonylpiperidin-3-yl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[1-[3-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]sulfonylpiperidin-3-yl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[1-[3-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]sulfonylpiperidin-3-yl]methyl]carbamate is Cc1ccc(S(=O)(=O)N2CCCC(CNC(=O)OC(C)(C)C)C2)cc1-c1cnc2c(N)nc(C(F)(F)F)cn12.

What is the InChIKey of tert-butyl N-[[1-[3-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]sulfonylpiperidin-3-yl]methyl]carbamate?

The InChIKey is WSRZTHIZWJMSMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N6O4S/c1-15-7-8-17(10-18(15)19-12-30-22-21(29)32-20(14-34(19)22)25(26,27)28)39(36,37)33-9-5-6-16(13-33)11-31-23(35)38-24(2,3)4/h7-8,10,12,14,16H,5-6,9,11,13H2,1-4H3,(H2,29,32)(H,31,35).

What are the key properties of tert-butyl N-[[1-[3-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]sulfonylpiperidin-3-yl]methyl]carbamate?

tert-butyl N-[[1-[3-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]sulfonylpiperidin-3-yl]methyl]carbamate has a molecular weight of 568.62 g/mol, XLogP of 4.23, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[1-[3-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]sulfonylpiperidin-3-yl]methyl]carbamate is sourced from PubChem (CID 134166378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).