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

C29H31F5N4O5S — CID 146298167

IUPAC6-[(2S)-2-(1,1-difluoroethoxymethyl)-4-[4-(trifluoromethyl)phenyl]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(c4ccc(C(F)(F)F)cc4)C[C@H]3COC(C)(F)F)nc2)nc1
InChIInChI=1S/C29H31F5N4O5S/c1-3-44(41,42)23-9-10-24(35-14-23)25(16-39)37-27(40)19-6-11-26(36-13-19)38-15-20(12-22(38)17-43-28(2,30)31)18-4-7-21(8-5-18)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
InChIKeyHUQZFUZTHUVQQO-SWHSWYIVSA-N
MW642.65 g/mol
LogP4.74
Rot. Bonds11

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

6-[(2S)-2-(1,1-difluoroethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]pyridine-3-carboxamide (PubChem CID 146298167) has the molecular formula C29H31F5N4O5S and a molecular weight of 642.65 g/mol. Its IUPAC name is 6-[(2S)-2-(1,1-difluoroethoxymethyl)-4-[4-(trifluoromethyl)phenyl]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)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]pyridine-3-carboxamide
PubChem CID146298167
Molecular FormulaC29H31F5N4O5S
Molecular Weight642.65 g/mol
Exact Mass642.19
IUPAC Name6-[(2S)-2-(1,1-difluoroethoxymethyl)-4-[4-(trifluoromethyl)phenyl]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(c4ccc(C(F)(F)F)cc4)C[C@H]3COC(C)(F)F)nc2)nc1
InChIInChI=1S/C29H31F5N4O5S/c1-3-44(41,42)23-9-10-24(35-14-23)25(16-39)37-27(40)19-6-11-26(36-13-19)38-15-20(12-22(38)17-43-28(2,30)31)18-4-7-21(8-5-18)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
InChIKeyHUQZFUZTHUVQQO-SWHSWYIVSA-N
XLogP4.74
TPSA121.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.65
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(2S)-2-(1,1-difluoroethoxymethyl)-4-[4-(trifluoromethyl)phenyl]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)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]pyridine-3-carboxamide (CID 146298167) is 6-[(2S)-2-(1,1-difluoroethoxymethyl)-4-[4-(trifluoromethyl)phenyl]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)phenyl]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)phenyl]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(c4ccc(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)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]pyridine-3-carboxamide?
The InChIKey is HUQZFUZTHUVQQO-SWHSWYIVSA-N. The full InChI is InChI=1S/C29H31F5N4O5S/c1-3-44(41,42)23-9-10-24(35-14-23)25(16-39)37-27(40)19-6-11-26(36-13-19)38-15-20(12-22(38)17-43-28(2,30)31)18-4-7-21(8-5-18)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)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]pyridine-3-carboxamide?
6-[(2S)-2-(1,1-difluoroethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]pyridine-3-carboxamide has a molecular weight of 642.65 g/mol, XLogP of 4.74, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S)-2-(1,1-difluoroethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]pyridine-3-carboxamide is sourced from PubChem (CID 146298167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).