(2R)-2-amino-2-(4-ethylsulfonylphenyl)ethanol;N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-fluoro-1-(2-fluoroethyl)-2-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]indole-5-carboxamide;6-fluoro-1-(2-fluoroethyl)-2-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]indole-5-carboxylic acid

C54H56F10N8O9S2 — CID 158614659

IUPAC(2R)-2-amino-2-(4-ethylsulfonylphenyl)ethanol;N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-fluoro-1-(2-fluoroethyl)-2-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]indole-5-carboxamide;6-fluoro-1-(2-fluoroethyl)-2-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]indole-5-carboxylic acid
SMILESCCS(=O)(=O)c1ccc([C@@H](N)CO)cc1.CCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2cc3cc(Cn4nc(C)cc4C(F)(F)F)n(CCF)c3cc2F)cc1.Cc1cc(C(F)(F)F)n(Cc2cc3cc(C(=O)O)c(F)cc3n2CCF)n1
InChIInChI=1S/C27H27F5N4O4S.C17H14F5N3O2.C10H15NO3S/c1-3-41(39,40)20-6-4-17(5-7-20)23(15-37)33-26(38)21-12-18-11-19(35(9-8-28)24(18)13-22(21)29)14-36-25(27(30,31)32)10-16(2)34-36;1-9-4-15(17(20,21)22)25(23-9)8-11-5-10-6-12(16(26)27)13(19)7-14(10)24(11)3-2-18;1-2-15(13,14)9-5-3-8(4-6-9)10(11)7-12/h4-7,10-13,23,37H,3,8-9,14-15H2,1-2H3,(H,33,38);4-7H,2-3,8H2,1H3,(H,26,27);3-6,10,12H,2,7,11H2,1H3/t23-;;10-/m0.0/s1
InChIKeyHXFZNHHXJFKAHD-NOCCSPMTSA-N
MW1215.20 g/mol
LogP9.07
Rot. Bonds19

About (2R)-2-amino-2-(4-ethylsulfonylphenyl)ethanol;N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-fluoro-1-(2-fluoroethyl)-2-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]indole-5-carboxamide;6-fluoro-1-(2-fluoroethyl)-2-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]indole-5-carboxylic acid

(2R)-2-amino-2-(4-ethylsulfonylphenyl)ethanol;N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-fluoro-1-(2-fluoroethyl)-2-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]indole-5-carboxamide;6-fluoro-1-(2-fluoroethyl)-2-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]indole-5-carboxylic acid (PubChem CID 158614659) has the molecular formula C54H56F10N8O9S2 and a molecular weight of 1215.20 g/mol. Its IUPAC name is (2R)-2-amino-2-(4-ethylsulfonylphenyl)ethanol;N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-fluoro-1-(2-fluoroethyl)-2-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]indole-5-carboxamide;6-fluoro-1-(2-fluoroethyl)-2-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]indole-5-carboxylic acid.

Molecular Properties

Compound Name(2R)-2-amino-2-(4-ethylsulfonylphenyl)ethanol;N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-fluoro-1-(2-fluoroethyl)-2-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]indole-5-carboxamide;6-fluoro-1-(2-fluoroethyl)-2-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]indole-5-carboxylic acid
PubChem CID158614659
Molecular FormulaC54H56F10N8O9S2
Molecular Weight1215.20 g/mol
Exact Mass1214.35
IUPAC Name(2R)-2-amino-2-(4-ethylsulfonylphenyl)ethanol;N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-fluoro-1-(2-fluoroethyl)-2-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]indole-5-carboxamide;6-fluoro-1-(2-fluoroethyl)-2-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]indole-5-carboxylic acid
SMILESCCS(=O)(=O)c1ccc([C@@H](N)CO)cc1.CCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2cc3cc(Cn4nc(C)cc4C(F)(F)F)n(CCF)c3cc2F)cc1.Cc1cc(C(F)(F)F)n(Cc2cc3cc(C(=O)O)c(F)cc3n2CCF)n1
InChIInChI=1S/C27H27F5N4O4S.C17H14F5N3O2.C10H15NO3S/c1-3-41(39,40)20-6-4-17(5-7-20)23(15-37)33-26(38)21-12-18-11-19(35(9-8-28)24(18)13-22(21)29)14-36-25(27(30,31)32)10-16(2)34-36;1-9-4-15(17(20,21)22)25(23-9)8-11-5-10-6-12(16(26)27)13(19)7-14(10)24(11)3-2-18;1-2-15(13,14)9-5-3-8(4-6-9)10(11)7-12/h4-7,10-13,23,37H,3,8-9,14-15H2,1-2H3,(H,33,38);4-7H,2-3,8H2,1H3,(H,26,27);3-6,10,12H,2,7,11H2,1H3/t23-;;10-/m0.0/s1
InChIKeyHXFZNHHXJFKAHD-NOCCSPMTSA-N
XLogP9.07
TPSA246.66 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds19
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001215.20
LogP ≤ 59.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Analyze (2R)-2-amino-2-(4-ethylsulfonylphenyl)ethanol;N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-fluoro-1-(2-fluoroethyl)-2-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]indole-5-carboxamide;6-fluoro-1-(2-fluoroethyl)-2-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]indole-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-2-(4-ethylsulfonylphenyl)ethanol;N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-fluoro-1-(2-fluoroethyl)-2-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]indole-5-carboxamide;6-fluoro-1-(2-fluoroethyl)-2-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]indole-5-carboxylic acid?
The IUPAC name of (2R)-2-amino-2-(4-ethylsulfonylphenyl)ethanol;N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-fluoro-1-(2-fluoroethyl)-2-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]indole-5-carboxamide;6-fluoro-1-(2-fluoroethyl)-2-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]indole-5-carboxylic acid (CID 158614659) is (2R)-2-amino-2-(4-ethylsulfonylphenyl)ethanol;N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-fluoro-1-(2-fluoroethyl)-2-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]indole-5-carboxamide;6-fluoro-1-(2-fluoroethyl)-2-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]indole-5-carboxylic acid.
What is the SMILES notation for (2R)-2-amino-2-(4-ethylsulfonylphenyl)ethanol;N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-fluoro-1-(2-fluoroethyl)-2-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]indole-5-carboxamide;6-fluoro-1-(2-fluoroethyl)-2-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]indole-5-carboxylic acid?
The canonical SMILES for (2R)-2-amino-2-(4-ethylsulfonylphenyl)ethanol;N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-fluoro-1-(2-fluoroethyl)-2-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]indole-5-carboxamide;6-fluoro-1-(2-fluoroethyl)-2-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]indole-5-carboxylic acid is CCS(=O)(=O)c1ccc([C@@H](N)CO)cc1.CCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2cc3cc(Cn4nc(C)cc4C(F)(F)F)n(CCF)c3cc2F)cc1.Cc1cc(C(F)(F)F)n(Cc2cc3cc(C(=O)O)c(F)cc3n2CCF)n1.
What is the InChIKey of (2R)-2-amino-2-(4-ethylsulfonylphenyl)ethanol;N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-fluoro-1-(2-fluoroethyl)-2-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]indole-5-carboxamide;6-fluoro-1-(2-fluoroethyl)-2-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]indole-5-carboxylic acid?
The InChIKey is HXFZNHHXJFKAHD-NOCCSPMTSA-N. The full InChI is InChI=1S/C27H27F5N4O4S.C17H14F5N3O2.C10H15NO3S/c1-3-41(39,40)20-6-4-17(5-7-20)23(15-37)33-26(38)21-12-18-11-19(35(9-8-28)24(18)13-22(21)29)14-36-25(27(30,31)32)10-16(2)34-36;1-9-4-15(17(20,21)22)25(23-9)8-11-5-10-6-12(16(26)27)13(19)7-14(10)24(11)3-2-18;1-2-15(13,14)9-5-3-8(4-6-9)10(11)7-12/h4-7,10-13,23,37H,3,8-9,14-15H2,1-2H3,(H,33,38);4-7H,2-3,8H2,1H3,(H,26,27);3-6,10,12H,2,7,11H2,1H3/t23-;;10-/m0.0/s1.
What are the key properties of (2R)-2-amino-2-(4-ethylsulfonylphenyl)ethanol;N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-fluoro-1-(2-fluoroethyl)-2-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]indole-5-carboxamide;6-fluoro-1-(2-fluoroethyl)-2-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]indole-5-carboxylic acid?
(2R)-2-amino-2-(4-ethylsulfonylphenyl)ethanol;N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-fluoro-1-(2-fluoroethyl)-2-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]indole-5-carboxamide;6-fluoro-1-(2-fluoroethyl)-2-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]indole-5-carboxylic acid has a molecular weight of 1215.20 g/mol, XLogP of 9.07, 19 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-2-(4-ethylsulfonylphenyl)ethanol;N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-fluoro-1-(2-fluoroethyl)-2-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]indole-5-carboxamide;6-fluoro-1-(2-fluoroethyl)-2-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]indole-5-carboxylic acid is sourced from PubChem (CID 158614659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).