2-[2-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-2-oxoethyl]-6-methoxyindazol-5-yl]-1-[6-(trifluoromethyl)-2-pyridinyl]ethanone

C26H29F3N4O4 — CID 158362016

About 2-[2-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-2-oxoethyl]-6-methoxyindazol-5-yl]-1-[6-(trifluoromethyl)-2-pyridinyl]ethanone

2-[2-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-2-oxoethyl]-6-methoxyindazol-5-yl]-1-[6-(trifluoromethyl)-2-pyridinyl]ethanone (PubChem CID 158362016) has the molecular formula C26H29F3N4O4 and a molecular weight of 518.54 g/mol. Its IUPAC name is 2-[2-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-2-oxoethyl]-6-methoxyindazol-5-yl]-1-[6-(trifluoromethyl)-2-pyridinyl]ethanone.

Molecular Properties

• Compound Name: 2-[2-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-2-oxoethyl]-6-methoxyindazol-5-yl]-1-[6-(trifluoromethyl)-2-pyridinyl]ethanone
• PubChem CID: 158362016
• Molecular Formula: C26H29F3N4O4
• Molecular Weight: 518.54 g/mol
• Exact Mass: 518.21
• IUPAC Name: 2-[2-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-2-oxoethyl]-6-methoxyindazol-5-yl]-1-[6-(trifluoromethyl)-2-pyridinyl]ethanone
• SMILES: COc1cc2nn(CC(=O)N3CCC(C(C)(C)O)CC3)cc2cc1CC(=O)c1cccc(C(F)(F)F)n1
• InChI: InChI=1S/C26H29F3N4O4/c1-25(2,36)18-7-9-32(10-8-18)24(35)15-33-14-17-11-16(22(37-3)13-20(17)31-33)12-21(34)19-5-4-6-23(30-19)26(27,28)29/h4-6,11,13-14,18,36H,7-10,12,15H2,1-3H3
• InChIKey: GTOXZDXCDFJLLM-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 97.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.54
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-2-oxoethyl]-6-methoxyindazol-5-yl]-1-[6-(trifluoromethyl)-2-pyridinyl]ethanone?

The IUPAC name of 2-[2-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-2-oxoethyl]-6-methoxyindazol-5-yl]-1-[6-(trifluoromethyl)-2-pyridinyl]ethanone (CID 158362016) is 2-[2-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-2-oxoethyl]-6-methoxyindazol-5-yl]-1-[6-(trifluoromethyl)-2-pyridinyl]ethanone.

What is the SMILES notation for 2-[2-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-2-oxoethyl]-6-methoxyindazol-5-yl]-1-[6-(trifluoromethyl)-2-pyridinyl]ethanone?

The canonical SMILES for 2-[2-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-2-oxoethyl]-6-methoxyindazol-5-yl]-1-[6-(trifluoromethyl)-2-pyridinyl]ethanone is COc1cc2nn(CC(=O)N3CCC(C(C)(C)O)CC3)cc2cc1CC(=O)c1cccc(C(F)(F)F)n1.

What is the InChIKey of 2-[2-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-2-oxoethyl]-6-methoxyindazol-5-yl]-1-[6-(trifluoromethyl)-2-pyridinyl]ethanone?

The InChIKey is GTOXZDXCDFJLLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N4O4/c1-25(2,36)18-7-9-32(10-8-18)24(35)15-33-14-17-11-16(22(37-3)13-20(17)31-33)12-21(34)19-5-4-6-23(30-19)26(27,28)29/h4-6,11,13-14,18,36H,7-10,12,15H2,1-3H3.

What are the key properties of 2-[2-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-2-oxoethyl]-6-methoxyindazol-5-yl]-1-[6-(trifluoromethyl)-2-pyridinyl]ethanone?

2-[2-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-2-oxoethyl]-6-methoxyindazol-5-yl]-1-[6-(trifluoromethyl)-2-pyridinyl]ethanone has a molecular weight of 518.54 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-2-oxoethyl]-6-methoxyindazol-5-yl]-1-[6-(trifluoromethyl)-2-pyridinyl]ethanone is sourced from PubChem (CID 158362016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).