N-tert-butyl-2-[4-(4-fluoro-3-methoxyphenyl)-1-[5-(2-morpholin-4-ylethyl)-2-pyridinyl]-5-oxo-1,2,4-triazol-3-yl]acetamide

C26H33FN6O4 — CID 90370453

About N-tert-butyl-2-[4-(4-fluoro-3-methoxyphenyl)-1-[5-(2-morpholin-4-ylethyl)-2-pyridinyl]-5-oxo-1,2,4-triazol-3-yl]acetamide

N-tert-butyl-2-[4-(4-fluoro-3-methoxyphenyl)-1-[5-(2-morpholin-4-ylethyl)-2-pyridinyl]-5-oxo-1,2,4-triazol-3-yl]acetamide (PubChem CID 90370453) has the molecular formula C26H33FN6O4 and a molecular weight of 512.59 g/mol. Its IUPAC name is N-tert-butyl-2-[4-(4-fluoro-3-methoxyphenyl)-1-[5-(2-morpholin-4-ylethyl)-2-pyridinyl]-5-oxo-1,2,4-triazol-3-yl]acetamide.

Molecular Properties

• Compound Name: N-tert-butyl-2-[4-(4-fluoro-3-methoxyphenyl)-1-[5-(2-morpholin-4-ylethyl)-2-pyridinyl]-5-oxo-1,2,4-triazol-3-yl]acetamide
• PubChem CID: 90370453
• Molecular Formula: C26H33FN6O4
• Molecular Weight: 512.59 g/mol
• Exact Mass: 512.25
• IUPAC Name: N-tert-butyl-2-[4-(4-fluoro-3-methoxyphenyl)-1-[5-(2-morpholin-4-ylethyl)-2-pyridinyl]-5-oxo-1,2,4-triazol-3-yl]acetamide
• SMILES: COc1cc(-n2c(CC(=O)NC(C)(C)C)nn(-c3ccc(CCN4CCOCC4)cn3)c2=O)ccc1F
• InChI: InChI=1S/C26H33FN6O4/c1-26(2,3)29-24(34)16-23-30-33(25(35)32(23)19-6-7-20(27)21(15-19)36-4)22-8-5-18(17-28-22)9-10-31-11-13-37-14-12-31/h5-8,15,17H,9-14,16H2,1-4H3,(H,29,34)
• InChIKey: BQUWWAVCEVQCQT-UHFFFAOYSA-N
• XLogP: 1.90
• TPSA: 103.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.59
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[4-(4-fluoro-3-methoxyphenyl)-1-[5-(2-morpholin-4-ylethyl)-2-pyridinyl]-5-oxo-1,2,4-triazol-3-yl]acetamide?

The IUPAC name of N-tert-butyl-2-[4-(4-fluoro-3-methoxyphenyl)-1-[5-(2-morpholin-4-ylethyl)-2-pyridinyl]-5-oxo-1,2,4-triazol-3-yl]acetamide (CID 90370453) is N-tert-butyl-2-[4-(4-fluoro-3-methoxyphenyl)-1-[5-(2-morpholin-4-ylethyl)-2-pyridinyl]-5-oxo-1,2,4-triazol-3-yl]acetamide.

What is the SMILES notation for N-tert-butyl-2-[4-(4-fluoro-3-methoxyphenyl)-1-[5-(2-morpholin-4-ylethyl)-2-pyridinyl]-5-oxo-1,2,4-triazol-3-yl]acetamide?

The canonical SMILES for N-tert-butyl-2-[4-(4-fluoro-3-methoxyphenyl)-1-[5-(2-morpholin-4-ylethyl)-2-pyridinyl]-5-oxo-1,2,4-triazol-3-yl]acetamide is COc1cc(-n2c(CC(=O)NC(C)(C)C)nn(-c3ccc(CCN4CCOCC4)cn3)c2=O)ccc1F.

What is the InChIKey of N-tert-butyl-2-[4-(4-fluoro-3-methoxyphenyl)-1-[5-(2-morpholin-4-ylethyl)-2-pyridinyl]-5-oxo-1,2,4-triazol-3-yl]acetamide?

The InChIKey is BQUWWAVCEVQCQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN6O4/c1-26(2,3)29-24(34)16-23-30-33(25(35)32(23)19-6-7-20(27)21(15-19)36-4)22-8-5-18(17-28-22)9-10-31-11-13-37-14-12-31/h5-8,15,17H,9-14,16H2,1-4H3,(H,29,34).

What are the key properties of N-tert-butyl-2-[4-(4-fluoro-3-methoxyphenyl)-1-[5-(2-morpholin-4-ylethyl)-2-pyridinyl]-5-oxo-1,2,4-triazol-3-yl]acetamide?

N-tert-butyl-2-[4-(4-fluoro-3-methoxyphenyl)-1-[5-(2-morpholin-4-ylethyl)-2-pyridinyl]-5-oxo-1,2,4-triazol-3-yl]acetamide has a molecular weight of 512.59 g/mol, XLogP of 1.90, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-2-[4-(4-fluoro-3-methoxyphenyl)-1-[5-(2-morpholin-4-ylethyl)-2-pyridinyl]-5-oxo-1,2,4-triazol-3-yl]acetamide is sourced from PubChem (CID 90370453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).