N-[[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-4-ethyl-1,2-oxazol-3-yl]phenyl]methyl]-2,2,2-trifluoro-N-(oxan-4-yl)acetamide

C32H34F3N5O5S — CID 123738164

About N-[[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-4-ethyl-1,2-oxazol-3-yl]phenyl]methyl]-2,2,2-trifluoro-N-(oxan-4-yl)acetamide

N-[[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-4-ethyl-1,2-oxazol-3-yl]phenyl]methyl]-2,2,2-trifluoro-N-(oxan-4-yl)acetamide (PubChem CID 123738164) has the molecular formula C32H34F3N5O5S and a molecular weight of 657.72 g/mol. Its IUPAC name is N-[[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-4-ethyl-1,2-oxazol-3-yl]phenyl]methyl]-2,2,2-trifluoro-N-(oxan-4-yl)acetamide.

Molecular Properties

• Compound Name: N-[[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-4-ethyl-1,2-oxazol-3-yl]phenyl]methyl]-2,2,2-trifluoro-N-(oxan-4-yl)acetamide
• PubChem CID: 123738164
• Molecular Formula: C32H34F3N5O5S
• Molecular Weight: 657.72 g/mol
• Exact Mass: 657.22
• IUPAC Name: N-[[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-4-ethyl-1,2-oxazol-3-yl]phenyl]methyl]-2,2,2-trifluoro-N-(oxan-4-yl)acetamide
• SMILES: CCc1c(-c2ccc(CN(C(=O)C(F)(F)F)C3CCOCC3)cc2)noc1-c1nc(-c2ccc(S(=O)(=O)C(C)C)cc2)cnc1N
• InChI: InChI=1S/C32H34F3N5O5S/c1-4-25-27(22-7-5-20(6-8-22)18-40(31(41)32(33,34)35)23-13-15-44-16-14-23)39-45-29(25)28-30(36)37-17-26(38-28)21-9-11-24(12-10-21)46(42,43)19(2)3/h5-12,17,19,23H,4,13-16,18H2,1-3H3,(H2,36,37)
• InChIKey: MEUJDEZZLYWGLB-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 141.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.72
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-4-ethyl-1,2-oxazol-3-yl]phenyl]methyl]-2,2,2-trifluoro-N-(oxan-4-yl)acetamide?

The IUPAC name of N-[[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-4-ethyl-1,2-oxazol-3-yl]phenyl]methyl]-2,2,2-trifluoro-N-(oxan-4-yl)acetamide (CID 123738164) is N-[[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-4-ethyl-1,2-oxazol-3-yl]phenyl]methyl]-2,2,2-trifluoro-N-(oxan-4-yl)acetamide.

What is the SMILES notation for N-[[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-4-ethyl-1,2-oxazol-3-yl]phenyl]methyl]-2,2,2-trifluoro-N-(oxan-4-yl)acetamide?

The canonical SMILES for N-[[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-4-ethyl-1,2-oxazol-3-yl]phenyl]methyl]-2,2,2-trifluoro-N-(oxan-4-yl)acetamide is CCc1c(-c2ccc(CN(C(=O)C(F)(F)F)C3CCOCC3)cc2)noc1-c1nc(-c2ccc(S(=O)(=O)C(C)C)cc2)cnc1N.

What is the InChIKey of N-[[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-4-ethyl-1,2-oxazol-3-yl]phenyl]methyl]-2,2,2-trifluoro-N-(oxan-4-yl)acetamide?

The InChIKey is MEUJDEZZLYWGLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F3N5O5S/c1-4-25-27(22-7-5-20(6-8-22)18-40(31(41)32(33,34)35)23-13-15-44-16-14-23)39-45-29(25)28-30(36)37-17-26(38-28)21-9-11-24(12-10-21)46(42,43)19(2)3/h5-12,17,19,23H,4,13-16,18H2,1-3H3,(H2,36,37).

What are the key properties of N-[[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-4-ethyl-1,2-oxazol-3-yl]phenyl]methyl]-2,2,2-trifluoro-N-(oxan-4-yl)acetamide?

N-[[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-4-ethyl-1,2-oxazol-3-yl]phenyl]methyl]-2,2,2-trifluoro-N-(oxan-4-yl)acetamide has a molecular weight of 657.72 g/mol, XLogP of 5.86, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-4-ethyl-1,2-oxazol-3-yl]phenyl]methyl]-2,2,2-trifluoro-N-(oxan-4-yl)acetamide is sourced from PubChem (CID 123738164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).