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

C24H17ClF5N3O3 — CID 176619544

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

N-[(5S)-5-(2-chloro-5-fluorophenyl)-2-(2-hydroxypropan-2-yl)-7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 176619544) has the molecular formula C24H17ClF5N3O3 and a molecular weight of 525.86 g/mol. Its IUPAC name is N-[(5S)-5-(2-chloro-5-fluorophenyl)-2-(2-hydroxypropan-2-yl)-7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[(5S)-5-(2-chloro-5-fluorophenyl)-2-(2-hydroxypropan-2-yl)-7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• PubChem CID: 176619544
• Molecular Formula: C24H17ClF5N3O3
• Molecular Weight: 525.86 g/mol
• Exact Mass: 525.09
• IUPAC Name: N-[(5S)-5-(2-chloro-5-fluorophenyl)-2-(2-hydroxypropan-2-yl)-7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• SMILES: CC(C)(O)c1cc(NC(=O)c2cc(F)cc(C(F)(F)F)c2)c2c(n1)C(=O)N[C@@H]2c1cc(F)ccc1Cl
• InChI: InChI=1S/C24H17ClF5N3O3/c1-23(2,36)17-9-16(31-21(34)10-5-11(24(28,29)30)7-13(27)6-10)18-19(33-22(35)20(18)32-17)14-8-12(26)3-4-15(14)25/h3-9,19,36H,1-2H3,(H,33,35)(H,31,32,34)/t19-/m1/s1
• InChIKey: FRXCXFBTXVSTSD-LJQANCHMSA-N
• XLogP: 5.34
• TPSA: 91.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.86
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[(5S)-5-(2-chloro-5-fluorophenyl)-2-(2-hydroxypropan-2-yl)-7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 176619544) is N-[(5S)-5-(2-chloro-5-fluorophenyl)-2-(2-hydroxypropan-2-yl)-7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

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

The canonical SMILES for N-[(5S)-5-(2-chloro-5-fluorophenyl)-2-(2-hydroxypropan-2-yl)-7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is CC(C)(O)c1cc(NC(=O)c2cc(F)cc(C(F)(F)F)c2)c2c(n1)C(=O)N[C@@H]2c1cc(F)ccc1Cl.

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

The InChIKey is FRXCXFBTXVSTSD-LJQANCHMSA-N. The full InChI is InChI=1S/C24H17ClF5N3O3/c1-23(2,36)17-9-16(31-21(34)10-5-11(24(28,29)30)7-13(27)6-10)18-19(33-22(35)20(18)32-17)14-8-12(26)3-4-15(14)25/h3-9,19,36H,1-2H3,(H,33,35)(H,31,32,34)/t19-/m1/s1.

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

N-[(5S)-5-(2-chloro-5-fluorophenyl)-2-(2-hydroxypropan-2-yl)-7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 525.86 g/mol, XLogP of 5.34, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5S)-5-(2-chloro-5-fluorophenyl)-2-(2-hydroxypropan-2-yl)-7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 176619544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).