6-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-5-fluoropyridine-3-carboxamide

C29H29F6N3O6S — CID 166644359

About 6-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-5-fluoropyridine-3-carboxamide

6-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-5-fluoropyridine-3-carboxamide (PubChem CID 166644359) has the molecular formula C29H29F6N3O6S and a molecular weight of 661.62 g/mol. Its IUPAC name is 6-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-5-fluoropyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-5-fluoropyridine-3-carboxamide
• PubChem CID: 166644359
• Molecular Formula: C29H29F6N3O6S
• Molecular Weight: 661.62 g/mol
• Exact Mass: 661.17
• IUPAC Name: 6-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-5-fluoropyridine-3-carboxamide
• SMILES: CCS(=O)(=O)c1ccc(C(CO)NC(=O)c2cnc(N3C[C@@H](Oc4ccc(C(F)(F)F)cc4)C[C@H]3COC(F)F)c(F)c2)cc1
• InChI: InChI=1S/C29H29F6N3O6S/c1-2-45(41,42)23-9-3-17(4-10-23)25(15-39)37-27(40)18-11-24(30)26(36-13-18)38-14-22(12-20(38)16-43-28(31)32)44-21-7-5-19(6-8-21)29(33,34)35/h3-11,13,20,22,25,28,39H,2,12,14-16H2,1H3,(H,37,40)/t20-,22-,25?/m0/s1
• InChIKey: SDQPHDUYNPVNAM-IIUCQXFBSA-N
• XLogP: 4.76
• TPSA: 118.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	661.62
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-5-fluoropyridine-3-carboxamide?

The IUPAC name of 6-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-5-fluoropyridine-3-carboxamide (CID 166644359) is 6-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-5-fluoropyridine-3-carboxamide.

What is the SMILES notation for 6-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-5-fluoropyridine-3-carboxamide?

The canonical SMILES for 6-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-5-fluoropyridine-3-carboxamide is CCS(=O)(=O)c1ccc(C(CO)NC(=O)c2cnc(N3C[C@@H](Oc4ccc(C(F)(F)F)cc4)C[C@H]3COC(F)F)c(F)c2)cc1.

What is the InChIKey of 6-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-5-fluoropyridine-3-carboxamide?

The InChIKey is SDQPHDUYNPVNAM-IIUCQXFBSA-N. The full InChI is InChI=1S/C29H29F6N3O6S/c1-2-45(41,42)23-9-3-17(4-10-23)25(15-39)37-27(40)18-11-24(30)26(36-13-18)38-14-22(12-20(38)16-43-28(31)32)44-21-7-5-19(6-8-21)29(33,34)35/h3-11,13,20,22,25,28,39H,2,12,14-16H2,1H3,(H,37,40)/t20-,22-,25?/m0/s1.

What are the key properties of 6-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-5-fluoropyridine-3-carboxamide?

6-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-5-fluoropyridine-3-carboxamide has a molecular weight of 661.62 g/mol, XLogP of 4.76, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-5-fluoropyridine-3-carboxamide is sourced from PubChem (CID 166644359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).