1-[2-[6-(2-ethyl-4-hydroxyphenyl)-4-fluoro-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-2-(2-methylmorpholin-4-yl)ethanone

C28H31FN6O3 — CID 175322291

About 1-[2-[6-(2-ethyl-4-hydroxyphenyl)-4-fluoro-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-2-(2-methylmorpholin-4-yl)ethanone

1-[2-[6-(2-ethyl-4-hydroxyphenyl)-4-fluoro-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-2-(2-methylmorpholin-4-yl)ethanone (PubChem CID 175322291) has the molecular formula C28H31FN6O3 and a molecular weight of 518.59 g/mol. Its IUPAC name is 1-[2-[6-(2-ethyl-4-hydroxyphenyl)-4-fluoro-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-2-(2-methylmorpholin-4-yl)ethanone.

Molecular Properties

• Compound Name: 1-[2-[6-(2-ethyl-4-hydroxyphenyl)-4-fluoro-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-2-(2-methylmorpholin-4-yl)ethanone
• PubChem CID: 175322291
• Molecular Formula: C28H31FN6O3
• Molecular Weight: 518.59 g/mol
• Exact Mass: 518.24
• IUPAC Name: 1-[2-[6-(2-ethyl-4-hydroxyphenyl)-4-fluoro-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-2-(2-methylmorpholin-4-yl)ethanone
• SMILES: CCc1cc(O)ccc1-c1cc(F)c2c(-c3nc4c([nH]3)CN(C(=O)CN3CCOC(C)C3)CC4)n[nH]c2c1
• InChI: InChI=1S/C28H31FN6O3/c1-3-17-10-19(36)4-5-20(17)18-11-21(29)26-23(12-18)32-33-27(26)28-30-22-6-7-35(14-24(22)31-28)25(37)15-34-8-9-38-16(2)13-34/h4-5,10-12,16,36H,3,6-9,13-15H2,1-2H3,(H,30,31)(H,32,33)
• InChIKey: GXAQEWNVAXLCOQ-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 110.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.59
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-[6-(2-ethyl-4-hydroxyphenyl)-4-fluoro-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-2-(2-methylmorpholin-4-yl)ethanone?

The IUPAC name of 1-[2-[6-(2-ethyl-4-hydroxyphenyl)-4-fluoro-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-2-(2-methylmorpholin-4-yl)ethanone (CID 175322291) is 1-[2-[6-(2-ethyl-4-hydroxyphenyl)-4-fluoro-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-2-(2-methylmorpholin-4-yl)ethanone.

What is the SMILES notation for 1-[2-[6-(2-ethyl-4-hydroxyphenyl)-4-fluoro-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-2-(2-methylmorpholin-4-yl)ethanone?

The canonical SMILES for 1-[2-[6-(2-ethyl-4-hydroxyphenyl)-4-fluoro-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-2-(2-methylmorpholin-4-yl)ethanone is CCc1cc(O)ccc1-c1cc(F)c2c(-c3nc4c([nH]3)CN(C(=O)CN3CCOC(C)C3)CC4)n[nH]c2c1.

What is the InChIKey of 1-[2-[6-(2-ethyl-4-hydroxyphenyl)-4-fluoro-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-2-(2-methylmorpholin-4-yl)ethanone?

The InChIKey is GXAQEWNVAXLCOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN6O3/c1-3-17-10-19(36)4-5-20(17)18-11-21(29)26-23(12-18)32-33-27(26)28-30-22-6-7-35(14-24(22)31-28)25(37)15-34-8-9-38-16(2)13-34/h4-5,10-12,16,36H,3,6-9,13-15H2,1-2H3,(H,30,31)(H,32,33).

What are the key properties of 1-[2-[6-(2-ethyl-4-hydroxyphenyl)-4-fluoro-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-2-(2-methylmorpholin-4-yl)ethanone?

1-[2-[6-(2-ethyl-4-hydroxyphenyl)-4-fluoro-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-2-(2-methylmorpholin-4-yl)ethanone has a molecular weight of 518.59 g/mol, XLogP of 3.63, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[6-(2-ethyl-4-hydroxyphenyl)-4-fluoro-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-2-(2-methylmorpholin-4-yl)ethanone is sourced from PubChem (CID 175322291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).