4-tert-butyl-N-[2-fluoro-3-[4-methyl-6-[N-(1,3-oxazol-2-yl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide

C31H28FN5O3 — CID 91317881

About 4-tert-butyl-N-[2-fluoro-3-[4-methyl-6-[N-(1,3-oxazol-2-yl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide

4-tert-butyl-N-[2-fluoro-3-[4-methyl-6-[N-(1,3-oxazol-2-yl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide (PubChem CID 91317881) has the molecular formula C31H28FN5O3 and a molecular weight of 537.60 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-fluoro-3-[4-methyl-6-[N-(1,3-oxazol-2-yl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide.

Molecular Properties

• Compound Name: 4-tert-butyl-N-[2-fluoro-3-[4-methyl-6-[N-(1,3-oxazol-2-yl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide
• PubChem CID: 91317881
• Molecular Formula: C31H28FN5O3
• Molecular Weight: 537.60 g/mol
• Exact Mass: 537.22
• IUPAC Name: 4-tert-butyl-N-[2-fluoro-3-[4-methyl-6-[N-(1,3-oxazol-2-yl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide
• SMILES: Cn1cc(-c2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2F)nc(N(c2ccccc2)c2ncco2)c1=O
• InChI: InChI=1S/C31H28FN5O3/c1-31(2,3)21-15-13-20(14-16-21)28(38)35-24-12-8-11-23(26(24)32)25-19-36(4)29(39)27(34-25)37(30-33-17-18-40-30)22-9-6-5-7-10-22/h5-19H,1-4H3,(H,35,38)
• InChIKey: QJWDRANEFVSYEO-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 93.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.60
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[2-fluoro-3-[4-methyl-6-[N-(1,3-oxazol-2-yl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide?

The IUPAC name of 4-tert-butyl-N-[2-fluoro-3-[4-methyl-6-[N-(1,3-oxazol-2-yl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide (CID 91317881) is 4-tert-butyl-N-[2-fluoro-3-[4-methyl-6-[N-(1,3-oxazol-2-yl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide.

What is the SMILES notation for 4-tert-butyl-N-[2-fluoro-3-[4-methyl-6-[N-(1,3-oxazol-2-yl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide?

The canonical SMILES for 4-tert-butyl-N-[2-fluoro-3-[4-methyl-6-[N-(1,3-oxazol-2-yl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide is Cn1cc(-c2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2F)nc(N(c2ccccc2)c2ncco2)c1=O.

What is the InChIKey of 4-tert-butyl-N-[2-fluoro-3-[4-methyl-6-[N-(1,3-oxazol-2-yl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide?

The InChIKey is QJWDRANEFVSYEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FN5O3/c1-31(2,3)21-15-13-20(14-16-21)28(38)35-24-12-8-11-23(26(24)32)25-19-36(4)29(39)27(34-25)37(30-33-17-18-40-30)22-9-6-5-7-10-22/h5-19H,1-4H3,(H,35,38).

What are the key properties of 4-tert-butyl-N-[2-fluoro-3-[4-methyl-6-[N-(1,3-oxazol-2-yl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide?

4-tert-butyl-N-[2-fluoro-3-[4-methyl-6-[N-(1,3-oxazol-2-yl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide has a molecular weight of 537.60 g/mol, XLogP of 6.59, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-N-[2-fluoro-3-[4-methyl-6-[N-(1,3-oxazol-2-yl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide is sourced from PubChem (CID 91317881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).