4-[[2-(4-tert-butyl-2-fluoro-5-hydroxyphenyl)acetyl]amino]-N-[(1R)-1-cyanoethyl]pyridine-2-carboxamide

C₂₁H₂₃FN₄O₃ — CID 155588668

About 4-[[2-(4-tert-butyl-2-fluoro-5-hydroxyphenyl)acetyl]amino]-N-[(1R)-1-cyanoethyl]pyridine-2-carboxamide

4-[[2-(4-tert-butyl-2-fluoro-5-hydroxyphenyl)acetyl]amino]-N-[(1R)-1-cyanoethyl]pyridine-2-carboxamide (PubChem CID 155588668) has the molecular formula C₂₁H₂₃FN₄O₃ and a molecular weight of 398.44 g/mol. Its IUPAC name is 4-[[2-(4-tert-butyl-2-fluoro-5-hydroxyphenyl)acetyl]amino]-N-[(1R)-1-cyanoethyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[[2-(4-tert-butyl-2-fluoro-5-hydroxyphenyl)acetyl]amino]-N-[(1R)-1-cyanoethyl]pyridine-2-carboxamide
• PubChem CID: 155588668
• Molecular Formula: C₂₁H₂₃FN₄O₃
• Molecular Weight: 398.44 g/mol
• Exact Mass: 398.18
• IUPAC Name: 4-[[2-(4-tert-butyl-2-fluoro-5-hydroxyphenyl)acetyl]amino]-N-[(1R)-1-cyanoethyl]pyridine-2-carboxamide
• SMILES: C[C@H](C#N)NC(=O)c1cc(NC(=O)Cc2cc(O)c(C(C)(C)C)cc2F)ccn1
• InChI: InChI=1S/C21H23FN4O3/c1-12(11-23)25-20(29)17-9-14(5-6-24-17)26-19(28)8-13-7-18(27)15(10-16(13)22)21(2,3)4/h5-7,9-10,12,27H,8H2,1-4H3,(H,25,29)(H,24,26,28)/t12-/m1/s1
• InChIKey: KGXKPIJMZZABAQ-GFCCVEGCSA-N
• XLogP: 3.05
• TPSA: 115.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.44
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-tert-butyl-2-fluoro-5-hydroxyphenyl)acetyl]amino]-N-[(1R)-1-cyanoethyl]pyridine-2-carboxamide?

The IUPAC name of 4-[[2-(4-tert-butyl-2-fluoro-5-hydroxyphenyl)acetyl]amino]-N-[(1R)-1-cyanoethyl]pyridine-2-carboxamide (CID 155588668) is 4-[[2-(4-tert-butyl-2-fluoro-5-hydroxyphenyl)acetyl]amino]-N-[(1R)-1-cyanoethyl]pyridine-2-carboxamide.

What is the SMILES notation for 4-[[2-(4-tert-butyl-2-fluoro-5-hydroxyphenyl)acetyl]amino]-N-[(1R)-1-cyanoethyl]pyridine-2-carboxamide?

The canonical SMILES for 4-[[2-(4-tert-butyl-2-fluoro-5-hydroxyphenyl)acetyl]amino]-N-[(1R)-1-cyanoethyl]pyridine-2-carboxamide is C[C@H](C#N)NC(=O)c1cc(NC(=O)Cc2cc(O)c(C(C)(C)C)cc2F)ccn1.

What is the InChIKey of 4-[[2-(4-tert-butyl-2-fluoro-5-hydroxyphenyl)acetyl]amino]-N-[(1R)-1-cyanoethyl]pyridine-2-carboxamide?

The InChIKey is KGXKPIJMZZABAQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H23FN4O3/c1-12(11-23)25-20(29)17-9-14(5-6-24-17)26-19(28)8-13-7-18(27)15(10-16(13)22)21(2,3)4/h5-7,9-10,12,27H,8H2,1-4H3,(H,25,29)(H,24,26,28)/t12-/m1/s1.

What are the key properties of 4-[[2-(4-tert-butyl-2-fluoro-5-hydroxyphenyl)acetyl]amino]-N-[(1R)-1-cyanoethyl]pyridine-2-carboxamide?

4-[[2-(4-tert-butyl-2-fluoro-5-hydroxyphenyl)acetyl]amino]-N-[(1R)-1-cyanoethyl]pyridine-2-carboxamide has a molecular weight of 398.44 g/mol, XLogP of 3.05, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-(4-tert-butyl-2-fluoro-5-hydroxyphenyl)acetyl]amino]-N-[(1R)-1-cyanoethyl]pyridine-2-carboxamide is sourced from PubChem (CID 155588668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155588668 — identifiers, structure, computed properties (public domain)

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