N-[5-(2-chloro-5-fluorophenyl)-2-(2-hydroxy-2-methylpropoxy)-7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide

C25H19ClF5N3O4 — CID 166822176

About N-[5-(2-chloro-5-fluorophenyl)-2-(2-hydroxy-2-methylpropoxy)-7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide

N-[5-(2-chloro-5-fluorophenyl)-2-(2-hydroxy-2-methylpropoxy)-7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 166822176) has the molecular formula C25H19ClF5N3O4 and a molecular weight of 555.89 g/mol. Its IUPAC name is N-[5-(2-chloro-5-fluorophenyl)-2-(2-hydroxy-2-methylpropoxy)-7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[5-(2-chloro-5-fluorophenyl)-2-(2-hydroxy-2-methylpropoxy)-7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• PubChem CID: 166822176
• Molecular Formula: C25H19ClF5N3O4
• Molecular Weight: 555.89 g/mol
• Exact Mass: 555.10
• IUPAC Name: N-[5-(2-chloro-5-fluorophenyl)-2-(2-hydroxy-2-methylpropoxy)-7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• SMILES: CC(C)(O)COc1cc(NC(=O)c2cc(F)cc(C(F)(F)F)c2)c2c(n1)C(=O)NC2c1cc(F)ccc1Cl
• InChI: InChI=1S/C25H19ClF5N3O4/c1-24(2,37)10-38-18-9-17(32-22(35)11-5-12(25(29,30)31)7-14(28)6-11)19-20(34-23(36)21(19)33-18)15-8-13(27)3-4-16(15)26/h3-9,20,37H,10H2,1-2H3,(H,34,36)(H,32,33,35)
• InChIKey: SSJBVHQIEAJRSK-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 100.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.89
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[5-(2-chloro-5-fluorophenyl)-2-(2-hydroxy-2-methylpropoxy)-7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The IUPAC name of N-[5-(2-chloro-5-fluorophenyl)-2-(2-hydroxy-2-methylpropoxy)-7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 166822176) is N-[5-(2-chloro-5-fluorophenyl)-2-(2-hydroxy-2-methylpropoxy)-7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[5-(2-chloro-5-fluorophenyl)-2-(2-hydroxy-2-methylpropoxy)-7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The canonical SMILES for N-[5-(2-chloro-5-fluorophenyl)-2-(2-hydroxy-2-methylpropoxy)-7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is CC(C)(O)COc1cc(NC(=O)c2cc(F)cc(C(F)(F)F)c2)c2c(n1)C(=O)NC2c1cc(F)ccc1Cl.

What is the InChIKey of N-[5-(2-chloro-5-fluorophenyl)-2-(2-hydroxy-2-methylpropoxy)-7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The InChIKey is SSJBVHQIEAJRSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClF5N3O4/c1-24(2,37)10-38-18-9-17(32-22(35)11-5-12(25(29,30)31)7-14(28)6-11)19-20(34-23(36)21(19)33-18)15-8-13(27)3-4-16(15)26/h3-9,20,37H,10H2,1-2H3,(H,34,36)(H,32,33,35).

What are the key properties of N-[5-(2-chloro-5-fluorophenyl)-2-(2-hydroxy-2-methylpropoxy)-7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

N-[5-(2-chloro-5-fluorophenyl)-2-(2-hydroxy-2-methylpropoxy)-7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 555.89 g/mol, XLogP of 5.27, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(2-chloro-5-fluorophenyl)-2-(2-hydroxy-2-methylpropoxy)-7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 166822176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).