(3S)-2-acetyl-4-[3-(1-benzofuran-2-yl)phenyl]-3-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide

C28H24F3N3O4 — CID 53299830

About (3S)-2-acetyl-4-[3-(1-benzofuran-2-yl)phenyl]-3-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide

(3S)-2-acetyl-4-[3-(1-benzofuran-2-yl)phenyl]-3-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide (PubChem CID 53299830) has the molecular formula C28H24F3N3O4 and a molecular weight of 523.51 g/mol. Its IUPAC name is (3S)-2-acetyl-4-[3-(1-benzofuran-2-yl)phenyl]-3-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide.

Molecular Properties

• Compound Name: (3S)-2-acetyl-4-[3-(1-benzofuran-2-yl)phenyl]-3-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide
• PubChem CID: 53299830
• Molecular Formula: C28H24F3N3O4
• Molecular Weight: 523.51 g/mol
• Exact Mass: 523.17
• IUPAC Name: (3S)-2-acetyl-4-[3-(1-benzofuran-2-yl)phenyl]-3-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide
• SMILES: CC(=O)N1Cc2cc(C(=O)NCC(F)(F)F)nc(-c3cccc(-c4cc5ccccc5o4)c3)c2[C@@H]1CCO
• InChI: InChI=1S/C28H24F3N3O4/c1-16(36)34-14-20-12-21(27(37)32-15-28(29,30)31)33-26(25(20)22(34)9-10-35)19-7-4-6-17(11-19)24-13-18-5-2-3-8-23(18)38-24/h2-8,11-13,22,35H,9-10,14-15H2,1H3,(H,32,37)/t22-/m0/s1
• InChIKey: DBICUAQXXYLNFC-QFIPXVFZSA-N
• XLogP: 5.24
• TPSA: 95.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.51
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-2-acetyl-4-[3-(1-benzofuran-2-yl)phenyl]-3-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide?

The IUPAC name of (3S)-2-acetyl-4-[3-(1-benzofuran-2-yl)phenyl]-3-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide (CID 53299830) is (3S)-2-acetyl-4-[3-(1-benzofuran-2-yl)phenyl]-3-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide.

What is the SMILES notation for (3S)-2-acetyl-4-[3-(1-benzofuran-2-yl)phenyl]-3-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide?

The canonical SMILES for (3S)-2-acetyl-4-[3-(1-benzofuran-2-yl)phenyl]-3-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide is CC(=O)N1Cc2cc(C(=O)NCC(F)(F)F)nc(-c3cccc(-c4cc5ccccc5o4)c3)c2[C@@H]1CCO.

What is the InChIKey of (3S)-2-acetyl-4-[3-(1-benzofuran-2-yl)phenyl]-3-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide?

The InChIKey is DBICUAQXXYLNFC-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H24F3N3O4/c1-16(36)34-14-20-12-21(27(37)32-15-28(29,30)31)33-26(25(20)22(34)9-10-35)19-7-4-6-17(11-19)24-13-18-5-2-3-8-23(18)38-24/h2-8,11-13,22,35H,9-10,14-15H2,1H3,(H,32,37)/t22-/m0/s1.

What are the key properties of (3S)-2-acetyl-4-[3-(1-benzofuran-2-yl)phenyl]-3-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide?

(3S)-2-acetyl-4-[3-(1-benzofuran-2-yl)phenyl]-3-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide has a molecular weight of 523.51 g/mol, XLogP of 5.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-2-acetyl-4-[3-(1-benzofuran-2-yl)phenyl]-3-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide is sourced from PubChem (CID 53299830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).