3-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylamino)sulfanylphenyl]-5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]pyrazine-2-carboxamide

C25H32F3N5O2S — CID 155781040

About 3-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylamino)sulfanylphenyl]-5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]pyrazine-2-carboxamide

3-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylamino)sulfanylphenyl]-5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]pyrazine-2-carboxamide (PubChem CID 155781040) has the molecular formula C25H32F3N5O2S and a molecular weight of 523.63 g/mol. Its IUPAC name is 3-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylamino)sulfanylphenyl]-5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylamino)sulfanylphenyl]-5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]pyrazine-2-carboxamide
• PubChem CID: 155781040
• Molecular Formula: C25H32F3N5O2S
• Molecular Weight: 523.63 g/mol
• Exact Mass: 523.22
• IUPAC Name: 3-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylamino)sulfanylphenyl]-5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]pyrazine-2-carboxamide
• SMILES: CC(C)(C)NSc1cccc(NC(=O)c2ncc([C@@](C)(O)C(F)(F)F)nc2N2CCC3(CC2)CC3)c1
• InChI: InChI=1S/C25H32F3N5O2S/c1-22(2,3)32-36-17-7-5-6-16(14-17)30-21(34)19-20(33-12-10-24(8-9-24)11-13-33)31-18(15-29-19)23(4,35)25(26,27)28/h5-7,14-15,32,35H,8-13H2,1-4H3,(H,30,34)/t23-/m1/s1
• InChIKey: ZXELNMPIYSQFPB-HSZRJFAPSA-N
• XLogP: 5.27
• TPSA: 90.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.63
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylamino)sulfanylphenyl]-5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]pyrazine-2-carboxamide?

The IUPAC name of 3-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylamino)sulfanylphenyl]-5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]pyrazine-2-carboxamide (CID 155781040) is 3-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylamino)sulfanylphenyl]-5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]pyrazine-2-carboxamide.

What is the SMILES notation for 3-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylamino)sulfanylphenyl]-5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]pyrazine-2-carboxamide?

The canonical SMILES for 3-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylamino)sulfanylphenyl]-5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]pyrazine-2-carboxamide is CC(C)(C)NSc1cccc(NC(=O)c2ncc([C@@](C)(O)C(F)(F)F)nc2N2CCC3(CC2)CC3)c1.

What is the InChIKey of 3-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylamino)sulfanylphenyl]-5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]pyrazine-2-carboxamide?

The InChIKey is ZXELNMPIYSQFPB-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H32F3N5O2S/c1-22(2,3)32-36-17-7-5-6-16(14-17)30-21(34)19-20(33-12-10-24(8-9-24)11-13-33)31-18(15-29-19)23(4,35)25(26,27)28/h5-7,14-15,32,35H,8-13H2,1-4H3,(H,30,34)/t23-/m1/s1.

What are the key properties of 3-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylamino)sulfanylphenyl]-5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]pyrazine-2-carboxamide?

3-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylamino)sulfanylphenyl]-5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]pyrazine-2-carboxamide has a molecular weight of 523.63 g/mol, XLogP of 5.27, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylamino)sulfanylphenyl]-5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 155781040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).