(3R)-2-ethylsulfonyl-4-[3-(4-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-N,N-dimethyl-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide

C26H28FN3O4S — CID 53299838

About (3R)-2-ethylsulfonyl-4-[3-(4-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-N,N-dimethyl-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide

(3R)-2-ethylsulfonyl-4-[3-(4-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-N,N-dimethyl-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide (PubChem CID 53299838) has the molecular formula C26H28FN3O4S and a molecular weight of 497.59 g/mol. Its IUPAC name is (3R)-2-ethylsulfonyl-4-[3-(4-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-N,N-dimethyl-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide.

Molecular Properties

• Compound Name: (3R)-2-ethylsulfonyl-4-[3-(4-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-N,N-dimethyl-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide
• PubChem CID: 53299838
• Molecular Formula: C26H28FN3O4S
• Molecular Weight: 497.59 g/mol
• Exact Mass: 497.18
• IUPAC Name: (3R)-2-ethylsulfonyl-4-[3-(4-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-N,N-dimethyl-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide
• SMILES: CCS(=O)(=O)N1Cc2cc(C(=O)N(C)C)nc(-c3cccc(-c4ccc(F)cc4)c3)c2[C@H]1CCO
• InChI: InChI=1S/C26H28FN3O4S/c1-4-35(33,34)30-16-20-15-22(26(32)29(2)3)28-25(24(20)23(30)12-13-31)19-7-5-6-18(14-19)17-8-10-21(27)11-9-17/h5-11,14-15,23,31H,4,12-13,16H2,1-3H3/t23-/m1/s1
• InChIKey: IDBXRCWPQLYGQM-HSZRJFAPSA-N
• XLogP: 3.85
• TPSA: 90.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.59
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R)-2-ethylsulfonyl-4-[3-(4-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-N,N-dimethyl-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide?

The IUPAC name of (3R)-2-ethylsulfonyl-4-[3-(4-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-N,N-dimethyl-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide (CID 53299838) is (3R)-2-ethylsulfonyl-4-[3-(4-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-N,N-dimethyl-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide.

What is the SMILES notation for (3R)-2-ethylsulfonyl-4-[3-(4-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-N,N-dimethyl-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide?

The canonical SMILES for (3R)-2-ethylsulfonyl-4-[3-(4-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-N,N-dimethyl-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide is CCS(=O)(=O)N1Cc2cc(C(=O)N(C)C)nc(-c3cccc(-c4ccc(F)cc4)c3)c2[C@H]1CCO.

What is the InChIKey of (3R)-2-ethylsulfonyl-4-[3-(4-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-N,N-dimethyl-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide?

The InChIKey is IDBXRCWPQLYGQM-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H28FN3O4S/c1-4-35(33,34)30-16-20-15-22(26(32)29(2)3)28-25(24(20)23(30)12-13-31)19-7-5-6-18(14-19)17-8-10-21(27)11-9-17/h5-11,14-15,23,31H,4,12-13,16H2,1-3H3/t23-/m1/s1.

What are the key properties of (3R)-2-ethylsulfonyl-4-[3-(4-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-N,N-dimethyl-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide?

(3R)-2-ethylsulfonyl-4-[3-(4-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-N,N-dimethyl-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide has a molecular weight of 497.59 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-2-ethylsulfonyl-4-[3-(4-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-N,N-dimethyl-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide is sourced from PubChem (CID 53299838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).