(2R)-2-[[6-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-2-methoxy-3-pyridinyl]methylamino]-2-(4-ethylsulfonylphenyl)ethanol

C30H34F5N3O6S — CID 166646441

IUPAC(2R)-2-[[6-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-2-methoxy-3-pyridinyl]methylamino]-2-(4-ethylsulfonylphenyl)ethanol
SMILESCCS(=O)(=O)c1ccc([C@H](CO)NCc2ccc(N3C[C@@H](Oc4ccc(C(F)(F)F)cc4)C[C@H]3COC(F)F)nc2OC)cc1
InChIInChI=1S/C30H34F5N3O6S/c1-3-45(40,41)25-11-4-19(5-12-25)26(17-39)36-15-20-6-13-27(37-28(20)42-2)38-16-24(14-22(38)18-43-29(31)32)44-23-9-7-21(8-10-23)30(33,34)35/h4-13,22,24,26,29,36,39H,3,14-18H2,1-2H3/t22-,24-,26-/m0/s1
InChIKeyHMSVTMCCSHVJMC-GVUKDKGQSA-N
MW659.67 g/mol
LogP4.99
Rot. Bonds14

About (2R)-2-[[6-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-2-methoxy-3-pyridinyl]methylamino]-2-(4-ethylsulfonylphenyl)ethanol

(2R)-2-[[6-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-2-methoxy-3-pyridinyl]methylamino]-2-(4-ethylsulfonylphenyl)ethanol (PubChem CID 166646441) has the molecular formula C30H34F5N3O6S and a molecular weight of 659.67 g/mol. Its IUPAC name is (2R)-2-[[6-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-2-methoxy-3-pyridinyl]methylamino]-2-(4-ethylsulfonylphenyl)ethanol.

Molecular Properties

Compound Name(2R)-2-[[6-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-2-methoxy-3-pyridinyl]methylamino]-2-(4-ethylsulfonylphenyl)ethanol
PubChem CID166646441
Molecular FormulaC30H34F5N3O6S
Molecular Weight659.67 g/mol
Exact Mass659.21
IUPAC Name(2R)-2-[[6-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-2-methoxy-3-pyridinyl]methylamino]-2-(4-ethylsulfonylphenyl)ethanol
SMILESCCS(=O)(=O)c1ccc([C@H](CO)NCc2ccc(N3C[C@@H](Oc4ccc(C(F)(F)F)cc4)C[C@H]3COC(F)F)nc2OC)cc1
InChIInChI=1S/C30H34F5N3O6S/c1-3-45(40,41)25-11-4-19(5-12-25)26(17-39)36-15-20-6-13-27(37-28(20)42-2)38-16-24(14-22(38)18-43-29(31)32)44-23-9-7-21(8-10-23)30(33,34)35/h4-13,22,24,26,29,36,39H,3,14-18H2,1-2H3/t22-,24-,26-/m0/s1
InChIKeyHMSVTMCCSHVJMC-GVUKDKGQSA-N
XLogP4.99
TPSA110.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500659.67
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2R)-2-[[6-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-2-methoxy-3-pyridinyl]methylamino]-2-(4-ethylsulfonylphenyl)ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[6-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-2-methoxy-3-pyridinyl]methylamino]-2-(4-ethylsulfonylphenyl)ethanol?
The IUPAC name of (2R)-2-[[6-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-2-methoxy-3-pyridinyl]methylamino]-2-(4-ethylsulfonylphenyl)ethanol (CID 166646441) is (2R)-2-[[6-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-2-methoxy-3-pyridinyl]methylamino]-2-(4-ethylsulfonylphenyl)ethanol.
What is the SMILES notation for (2R)-2-[[6-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-2-methoxy-3-pyridinyl]methylamino]-2-(4-ethylsulfonylphenyl)ethanol?
The canonical SMILES for (2R)-2-[[6-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-2-methoxy-3-pyridinyl]methylamino]-2-(4-ethylsulfonylphenyl)ethanol is CCS(=O)(=O)c1ccc([C@H](CO)NCc2ccc(N3C[C@@H](Oc4ccc(C(F)(F)F)cc4)C[C@H]3COC(F)F)nc2OC)cc1.
What is the InChIKey of (2R)-2-[[6-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-2-methoxy-3-pyridinyl]methylamino]-2-(4-ethylsulfonylphenyl)ethanol?
The InChIKey is HMSVTMCCSHVJMC-GVUKDKGQSA-N. The full InChI is InChI=1S/C30H34F5N3O6S/c1-3-45(40,41)25-11-4-19(5-12-25)26(17-39)36-15-20-6-13-27(37-28(20)42-2)38-16-24(14-22(38)18-43-29(31)32)44-23-9-7-21(8-10-23)30(33,34)35/h4-13,22,24,26,29,36,39H,3,14-18H2,1-2H3/t22-,24-,26-/m0/s1.
What are the key properties of (2R)-2-[[6-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-2-methoxy-3-pyridinyl]methylamino]-2-(4-ethylsulfonylphenyl)ethanol?
(2R)-2-[[6-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-2-methoxy-3-pyridinyl]methylamino]-2-(4-ethylsulfonylphenyl)ethanol has a molecular weight of 659.67 g/mol, XLogP of 4.99, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[6-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-2-methoxy-3-pyridinyl]methylamino]-2-(4-ethylsulfonylphenyl)ethanol is sourced from PubChem (CID 166646441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).