2-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-[(2S)-2-(methoxycarbamoyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-carboxamide

C29H31F3N4O6S — CID 175550556

About 2-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-[(2S)-2-(methoxycarbamoyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-carboxamide

2-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-[(2S)-2-(methoxycarbamoyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-carboxamide (PubChem CID 175550556) has the molecular formula C29H31F3N4O6S and a molecular weight of 620.65 g/mol. Its IUPAC name is 2-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-[(2S)-2-(methoxycarbamoyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-[(2S)-2-(methoxycarbamoyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-carboxamide
• PubChem CID: 175550556
• Molecular Formula: C29H31F3N4O6S
• Molecular Weight: 620.65 g/mol
• Exact Mass: 620.19
• IUPAC Name: 2-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-[(2S)-2-(methoxycarbamoyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-carboxamide
• SMILES: CCS(=O)(=O)c1ccc([C@@H](CO)c2nc(N3CC(c4ccc(C(F)(F)F)cc4)C[C@H]3C(=O)NOC)ccc2C(N)=O)cc1
• InChI: InChI=1S/C29H31F3N4O6S/c1-3-43(40,41)21-10-6-18(7-11-21)23(16-37)26-22(27(33)38)12-13-25(34-26)36-15-19(14-24(36)28(39)35-42-2)17-4-8-20(9-5-17)29(30,31)32/h4-13,19,23-24,37H,3,14-16H2,1-2H3,(H2,33,38)(H,35,39)/t19?,23-,24+/m1/s1
• InChIKey: VISFYEPBOIYAJK-XRVPCZGUSA-N
• XLogP: 3.16
• TPSA: 151.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.65
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-[(2S)-2-(methoxycarbamoyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-carboxamide?

The IUPAC name of 2-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-[(2S)-2-(methoxycarbamoyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-carboxamide (CID 175550556) is 2-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-[(2S)-2-(methoxycarbamoyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-carboxamide.

What is the SMILES notation for 2-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-[(2S)-2-(methoxycarbamoyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-carboxamide?

The canonical SMILES for 2-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-[(2S)-2-(methoxycarbamoyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-carboxamide is CCS(=O)(=O)c1ccc([C@@H](CO)c2nc(N3CC(c4ccc(C(F)(F)F)cc4)C[C@H]3C(=O)NOC)ccc2C(N)=O)cc1.

What is the InChIKey of 2-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-[(2S)-2-(methoxycarbamoyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-carboxamide?

The InChIKey is VISFYEPBOIYAJK-XRVPCZGUSA-N. The full InChI is InChI=1S/C29H31F3N4O6S/c1-3-43(40,41)21-10-6-18(7-11-21)23(16-37)26-22(27(33)38)12-13-25(34-26)36-15-19(14-24(36)28(39)35-42-2)17-4-8-20(9-5-17)29(30,31)32/h4-13,19,23-24,37H,3,14-16H2,1-2H3,(H2,33,38)(H,35,39)/t19?,23-,24+/m1/s1.

What are the key properties of 2-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-[(2S)-2-(methoxycarbamoyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-carboxamide?

2-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-[(2S)-2-(methoxycarbamoyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-carboxamide has a molecular weight of 620.65 g/mol, XLogP of 3.16, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-[(2S)-2-(methoxycarbamoyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 175550556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).