2-[3-(4-fluoro-3-methoxyphenyl)-1-[5-[2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethyl]-2-pyridinyl]-5-oxo-1,2,4-triazol-4-yl]-N-propan-2-ylacetamide

C28H35FN6O4 — CID 56952501

About 2-[3-(4-fluoro-3-methoxyphenyl)-1-[5-[2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethyl]-2-pyridinyl]-5-oxo-1,2,4-triazol-4-yl]-N-propan-2-ylacetamide

2-[3-(4-fluoro-3-methoxyphenyl)-1-[5-[2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethyl]-2-pyridinyl]-5-oxo-1,2,4-triazol-4-yl]-N-propan-2-ylacetamide (PubChem CID 56952501) has the molecular formula C28H35FN6O4 and a molecular weight of 538.62 g/mol. Its IUPAC name is 2-[3-(4-fluoro-3-methoxyphenyl)-1-[5-[2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethyl]-2-pyridinyl]-5-oxo-1,2,4-triazol-4-yl]-N-propan-2-ylacetamide.

Molecular Properties

• Compound Name: 2-[3-(4-fluoro-3-methoxyphenyl)-1-[5-[2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethyl]-2-pyridinyl]-5-oxo-1,2,4-triazol-4-yl]-N-propan-2-ylacetamide
• PubChem CID: 56952501
• Molecular Formula: C28H35FN6O4
• Molecular Weight: 538.62 g/mol
• Exact Mass: 538.27
• IUPAC Name: 2-[3-(4-fluoro-3-methoxyphenyl)-1-[5-[2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethyl]-2-pyridinyl]-5-oxo-1,2,4-triazol-4-yl]-N-propan-2-ylacetamide
• SMILES: COc1cc(-c2nn(-c3ccc(CCN4C5CCC4CC(O)C5)cn3)c(=O)n2CC(=O)NC(C)C)ccc1F
• InChI: InChI=1S/C28H35FN6O4/c1-17(2)31-26(37)16-34-27(19-5-8-23(29)24(12-19)39-3)32-35(28(34)38)25-9-4-18(15-30-25)10-11-33-20-6-7-21(33)14-22(36)13-20/h4-5,8-9,12,15,17,20-22,36H,6-7,10-11,13-14,16H2,1-3H3,(H,31,37)
• InChIKey: MBKRCBIAUROGKV-UHFFFAOYSA-N
• XLogP: 2.30
• TPSA: 114.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.62
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluoro-3-methoxyphenyl)-1-[5-[2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethyl]-2-pyridinyl]-5-oxo-1,2,4-triazol-4-yl]-N-propan-2-ylacetamide?

The IUPAC name of 2-[3-(4-fluoro-3-methoxyphenyl)-1-[5-[2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethyl]-2-pyridinyl]-5-oxo-1,2,4-triazol-4-yl]-N-propan-2-ylacetamide (CID 56952501) is 2-[3-(4-fluoro-3-methoxyphenyl)-1-[5-[2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethyl]-2-pyridinyl]-5-oxo-1,2,4-triazol-4-yl]-N-propan-2-ylacetamide.

What is the SMILES notation for 2-[3-(4-fluoro-3-methoxyphenyl)-1-[5-[2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethyl]-2-pyridinyl]-5-oxo-1,2,4-triazol-4-yl]-N-propan-2-ylacetamide?

The canonical SMILES for 2-[3-(4-fluoro-3-methoxyphenyl)-1-[5-[2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethyl]-2-pyridinyl]-5-oxo-1,2,4-triazol-4-yl]-N-propan-2-ylacetamide is COc1cc(-c2nn(-c3ccc(CCN4C5CCC4CC(O)C5)cn3)c(=O)n2CC(=O)NC(C)C)ccc1F.

What is the InChIKey of 2-[3-(4-fluoro-3-methoxyphenyl)-1-[5-[2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethyl]-2-pyridinyl]-5-oxo-1,2,4-triazol-4-yl]-N-propan-2-ylacetamide?

The InChIKey is MBKRCBIAUROGKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN6O4/c1-17(2)31-26(37)16-34-27(19-5-8-23(29)24(12-19)39-3)32-35(28(34)38)25-9-4-18(15-30-25)10-11-33-20-6-7-21(33)14-22(36)13-20/h4-5,8-9,12,15,17,20-22,36H,6-7,10-11,13-14,16H2,1-3H3,(H,31,37).

What are the key properties of 2-[3-(4-fluoro-3-methoxyphenyl)-1-[5-[2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethyl]-2-pyridinyl]-5-oxo-1,2,4-triazol-4-yl]-N-propan-2-ylacetamide?

2-[3-(4-fluoro-3-methoxyphenyl)-1-[5-[2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethyl]-2-pyridinyl]-5-oxo-1,2,4-triazol-4-yl]-N-propan-2-ylacetamide has a molecular weight of 538.62 g/mol, XLogP of 2.30, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(4-fluoro-3-methoxyphenyl)-1-[5-[2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethyl]-2-pyridinyl]-5-oxo-1,2,4-triazol-4-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 56952501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).