6-[(2S)-2-(1,1-difluoroethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]pyridine-3-carboxamide

C29H31F5N4O6S — CID 166646520

IUPAC6-[(2S)-2-(1,1-difluoroethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]pyridine-3-carboxamide
SMILESCCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc(N3CC(Oc4ccc(C(F)(F)F)cc4)C[C@H]3COC(C)(F)F)nc2)nc1
InChIInChI=1S/C29H31F5N4O6S/c1-3-45(41,42)23-9-10-24(35-14-23)25(16-39)37-27(40)18-4-11-26(36-13-18)38-15-22(12-20(38)17-43-28(2,30)31)44-21-7-5-19(6-8-21)29(32,33)34/h4-11,13-14,20,22,25,39H,3,12,15-17H2,1-2H3,(H,37,40)/t20-,22?,25-/m0/s1
InChIKeyFVSGUGKIXAUZGF-LIVGCHIRSA-N
MW658.65 g/mol
LogP4.41
Rot. Bonds12

About 6-[(2S)-2-(1,1-difluoroethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]pyridine-3-carboxamide

6-[(2S)-2-(1,1-difluoroethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]pyridine-3-carboxamide (PubChem CID 166646520) has the molecular formula C29H31F5N4O6S and a molecular weight of 658.65 g/mol. Its IUPAC name is 6-[(2S)-2-(1,1-difluoroethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[(2S)-2-(1,1-difluoroethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]pyridine-3-carboxamide
PubChem CID166646520
Molecular FormulaC29H31F5N4O6S
Molecular Weight658.65 g/mol
Exact Mass658.19
IUPAC Name6-[(2S)-2-(1,1-difluoroethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]pyridine-3-carboxamide
SMILESCCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc(N3CC(Oc4ccc(C(F)(F)F)cc4)C[C@H]3COC(C)(F)F)nc2)nc1
InChIInChI=1S/C29H31F5N4O6S/c1-3-45(41,42)23-9-10-24(35-14-23)25(16-39)37-27(40)18-4-11-26(36-13-18)38-15-22(12-20(38)17-43-28(2,30)31)44-21-7-5-19(6-8-21)29(32,33)34/h4-11,13-14,20,22,25,39H,3,12,15-17H2,1-2H3,(H,37,40)/t20-,22?,25-/m0/s1
InChIKeyFVSGUGKIXAUZGF-LIVGCHIRSA-N
XLogP4.41
TPSA130.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.65
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 6-[(2S)-2-(1,1-difluoroethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]pyridine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[(2S)-2-(1,1-difluoroethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]pyridine-3-carboxamide?
The IUPAC name of 6-[(2S)-2-(1,1-difluoroethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]pyridine-3-carboxamide (CID 166646520) is 6-[(2S)-2-(1,1-difluoroethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-[(2S)-2-(1,1-difluoroethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]pyridine-3-carboxamide?
The canonical SMILES for 6-[(2S)-2-(1,1-difluoroethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]pyridine-3-carboxamide is CCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc(N3CC(Oc4ccc(C(F)(F)F)cc4)C[C@H]3COC(C)(F)F)nc2)nc1.
What is the InChIKey of 6-[(2S)-2-(1,1-difluoroethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]pyridine-3-carboxamide?
The InChIKey is FVSGUGKIXAUZGF-LIVGCHIRSA-N. The full InChI is InChI=1S/C29H31F5N4O6S/c1-3-45(41,42)23-9-10-24(35-14-23)25(16-39)37-27(40)18-4-11-26(36-13-18)38-15-22(12-20(38)17-43-28(2,30)31)44-21-7-5-19(6-8-21)29(32,33)34/h4-11,13-14,20,22,25,39H,3,12,15-17H2,1-2H3,(H,37,40)/t20-,22?,25-/m0/s1.
What are the key properties of 6-[(2S)-2-(1,1-difluoroethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]pyridine-3-carboxamide?
6-[(2S)-2-(1,1-difluoroethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]pyridine-3-carboxamide has a molecular weight of 658.65 g/mol, XLogP of 4.41, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S)-2-(1,1-difluoroethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]pyridine-3-carboxamide is sourced from PubChem (CID 166646520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).