N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-[(2S)-4-(4-methylphenyl)-2-(2,2,2-trifluoroethoxymethyl)pyrrolidin-1-yl]pyridine-3-carboxamide

C30H34F3N3O5S — CID 146298434

About N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-[(2S)-4-(4-methylphenyl)-2-(2,2,2-trifluoroethoxymethyl)pyrrolidin-1-yl]pyridine-3-carboxamide

N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-[(2S)-4-(4-methylphenyl)-2-(2,2,2-trifluoroethoxymethyl)pyrrolidin-1-yl]pyridine-3-carboxamide (PubChem CID 146298434) has the molecular formula C30H34F3N3O5S and a molecular weight of 605.68 g/mol. Its IUPAC name is N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-[(2S)-4-(4-methylphenyl)-2-(2,2,2-trifluoroethoxymethyl)pyrrolidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-[(2S)-4-(4-methylphenyl)-2-(2,2,2-trifluoroethoxymethyl)pyrrolidin-1-yl]pyridine-3-carboxamide
• PubChem CID: 146298434
• Molecular Formula: C30H34F3N3O5S
• Molecular Weight: 605.68 g/mol
• Exact Mass: 605.22
• IUPAC Name: N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-[(2S)-4-(4-methylphenyl)-2-(2,2,2-trifluoroethoxymethyl)pyrrolidin-1-yl]pyridine-3-carboxamide
• SMILES: CCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc(N3CC(c4ccc(C)cc4)C[C@H]3COCC(F)(F)F)nc2)cc1
• InChI: InChI=1S/C30H34F3N3O5S/c1-3-42(39,40)26-11-8-22(9-12-26)27(17-37)35-29(38)23-10-13-28(34-15-23)36-16-24(21-6-4-20(2)5-7-21)14-25(36)18-41-19-30(31,32)33/h4-13,15,24-25,27,37H,3,14,16-19H2,1-2H3,(H,35,38)/t24?,25-,27-/m0/s1
• InChIKey: JTJHPBGMSDURCC-XICMLOBYSA-N
• XLogP: 4.59
• TPSA: 108.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.68
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-[(2S)-4-(4-methylphenyl)-2-(2,2,2-trifluoroethoxymethyl)pyrrolidin-1-yl]pyridine-3-carboxamide?

The IUPAC name of N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-[(2S)-4-(4-methylphenyl)-2-(2,2,2-trifluoroethoxymethyl)pyrrolidin-1-yl]pyridine-3-carboxamide (CID 146298434) is N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-[(2S)-4-(4-methylphenyl)-2-(2,2,2-trifluoroethoxymethyl)pyrrolidin-1-yl]pyridine-3-carboxamide.

What is the SMILES notation for N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-[(2S)-4-(4-methylphenyl)-2-(2,2,2-trifluoroethoxymethyl)pyrrolidin-1-yl]pyridine-3-carboxamide?

The canonical SMILES for N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-[(2S)-4-(4-methylphenyl)-2-(2,2,2-trifluoroethoxymethyl)pyrrolidin-1-yl]pyridine-3-carboxamide is CCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc(N3CC(c4ccc(C)cc4)C[C@H]3COCC(F)(F)F)nc2)cc1.

What is the InChIKey of N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-[(2S)-4-(4-methylphenyl)-2-(2,2,2-trifluoroethoxymethyl)pyrrolidin-1-yl]pyridine-3-carboxamide?

The InChIKey is JTJHPBGMSDURCC-XICMLOBYSA-N. The full InChI is InChI=1S/C30H34F3N3O5S/c1-3-42(39,40)26-11-8-22(9-12-26)27(17-37)35-29(38)23-10-13-28(34-15-23)36-16-24(21-6-4-20(2)5-7-21)14-25(36)18-41-19-30(31,32)33/h4-13,15,24-25,27,37H,3,14,16-19H2,1-2H3,(H,35,38)/t24?,25-,27-/m0/s1.

What are the key properties of N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-[(2S)-4-(4-methylphenyl)-2-(2,2,2-trifluoroethoxymethyl)pyrrolidin-1-yl]pyridine-3-carboxamide?

N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-[(2S)-4-(4-methylphenyl)-2-(2,2,2-trifluoroethoxymethyl)pyrrolidin-1-yl]pyridine-3-carboxamide has a molecular weight of 605.68 g/mol, XLogP of 4.59, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-[(2S)-4-(4-methylphenyl)-2-(2,2,2-trifluoroethoxymethyl)pyrrolidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 146298434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).