(2R)-2-amino-2-(4-ethylsulfonylphenyl)ethanol;1-cyclopropyl-2-[dideuterio-[5-(trifluoromethyl)pyrazol-1-yl]methyl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]indole-5-carboxamide

C37H42F3N5O7S2 — CID 160560302

IUPAC(2R)-2-amino-2-(4-ethylsulfonylphenyl)ethanol;1-cyclopropyl-2-[dideuterio-[5-(trifluoromethyl)pyrazol-1-yl]methyl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]indole-5-carboxamide
SMILESCCS(=O)(=O)c1ccc([C@@H](N)CO)cc1.[2H]C([2H])(c1cc2cc(C(=O)N[C@@H](CO)c3ccc(S(=O)(=O)CC)cc3)ccc2n1C1CC1)n1nccc1C(F)(F)F
InChIInChI=1S/C27H27F3N4O4S.C10H15NO3S/c1-2-39(37,38)22-8-3-17(4-9-22)23(16-35)32-26(36)18-5-10-24-19(13-18)14-21(34(24)20-6-7-20)15-33-25(11-12-31-33)27(28,29)30;1-2-15(13,14)9-5-3-8(4-6-9)10(11)7-12/h3-5,8-14,20,23,35H,2,6-7,15-16H2,1H3,(H,32,36);3-6,10,12H,2,7,11H2,1H3/t23-;10-/m00/s1/i15D2;
InChIKeyQZFILROKECVDCO-AVCHCLBRSA-N
MW791.91 g/mol
LogP4.97
Rot. Bonds13

About (2R)-2-amino-2-(4-ethylsulfonylphenyl)ethanol;1-cyclopropyl-2-[dideuterio-[5-(trifluoromethyl)pyrazol-1-yl]methyl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]indole-5-carboxamide

(2R)-2-amino-2-(4-ethylsulfonylphenyl)ethanol;1-cyclopropyl-2-[dideuterio-[5-(trifluoromethyl)pyrazol-1-yl]methyl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]indole-5-carboxamide (PubChem CID 160560302) has the molecular formula C37H42F3N5O7S2 and a molecular weight of 791.91 g/mol. Its IUPAC name is (2R)-2-amino-2-(4-ethylsulfonylphenyl)ethanol;1-cyclopropyl-2-[dideuterio-[5-(trifluoromethyl)pyrazol-1-yl]methyl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]indole-5-carboxamide.

Molecular Properties

Compound Name(2R)-2-amino-2-(4-ethylsulfonylphenyl)ethanol;1-cyclopropyl-2-[dideuterio-[5-(trifluoromethyl)pyrazol-1-yl]methyl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]indole-5-carboxamide
PubChem CID160560302
Molecular FormulaC37H42F3N5O7S2
Molecular Weight791.91 g/mol
Exact Mass791.26
IUPAC Name(2R)-2-amino-2-(4-ethylsulfonylphenyl)ethanol;1-cyclopropyl-2-[dideuterio-[5-(trifluoromethyl)pyrazol-1-yl]methyl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]indole-5-carboxamide
SMILESCCS(=O)(=O)c1ccc([C@@H](N)CO)cc1.[2H]C([2H])(c1cc2cc(C(=O)N[C@@H](CO)c3ccc(S(=O)(=O)CC)cc3)ccc2n1C1CC1)n1nccc1C(F)(F)F
InChIInChI=1S/C27H27F3N4O4S.C10H15NO3S/c1-2-39(37,38)22-8-3-17(4-9-22)23(16-35)32-26(36)18-5-10-24-19(13-18)14-21(34(24)20-6-7-20)15-33-25(11-12-31-33)27(28,29)30;1-2-15(13,14)9-5-3-8(4-6-9)10(11)7-12/h3-5,8-14,20,23,35H,2,6-7,15-16H2,1H3,(H,32,36);3-6,10,12H,2,7,11H2,1H3/t23-;10-/m00/s1/i15D2;
InChIKeyQZFILROKECVDCO-AVCHCLBRSA-N
XLogP4.97
TPSA186.61 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.91
LogP ≤ 54.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze (2R)-2-amino-2-(4-ethylsulfonylphenyl)ethanol;1-cyclopropyl-2-[dideuterio-[5-(trifluoromethyl)pyrazol-1-yl]methyl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]indole-5-carboxamide with MolForge

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Related Compounds

1-cyclopropyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazole-5-carboxamide
CID 146403525
1-cyclopropyl-2-[[5-(trifluoromethyl)pyrazol-1-yl]methyl]indole-5-carboxylic acid
CID 130432850
2-[[4-chloro-2-(trifluoromethyl)phenyl]-dideuteriomethyl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-1-(2-fluoroethyl)indole-5-carboxamide
CID 154995509
N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide
CID 135332763
1-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide
CID 126522242
1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[5-(trifluoromethyl)pyridine-2-carbonyl]indole-5-carboxamide
CID 126522245
1-cyclopentyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide
CID 130432922
N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-1-[(4-methylcyclohexyl)methoxy]isoquinoline-6-carboxamide
CID 146208740
2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-N-[(1R)-2,2-dideuterio-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-1-(2-fluoroethyl)indole-5-carboxamide
CID 142543379
2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]indole-5-carboxamide
CID 130432673
1-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[(4-methylphenyl)methyl]indole-5-carboxamide
CID 130432710
2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1-cyclopropyl-N-[2-hydroxy-1-[4-(1,1,2,2,2-pentahydroxyethylsulfanyl)phenyl]ethyl]indole-5-carboxamide
CID 138475724

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-2-(4-ethylsulfonylphenyl)ethanol;1-cyclopropyl-2-[dideuterio-[5-(trifluoromethyl)pyrazol-1-yl]methyl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]indole-5-carboxamide?
The IUPAC name of (2R)-2-amino-2-(4-ethylsulfonylphenyl)ethanol;1-cyclopropyl-2-[dideuterio-[5-(trifluoromethyl)pyrazol-1-yl]methyl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]indole-5-carboxamide (CID 160560302) is (2R)-2-amino-2-(4-ethylsulfonylphenyl)ethanol;1-cyclopropyl-2-[dideuterio-[5-(trifluoromethyl)pyrazol-1-yl]methyl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]indole-5-carboxamide.
What is the SMILES notation for (2R)-2-amino-2-(4-ethylsulfonylphenyl)ethanol;1-cyclopropyl-2-[dideuterio-[5-(trifluoromethyl)pyrazol-1-yl]methyl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]indole-5-carboxamide?
The canonical SMILES for (2R)-2-amino-2-(4-ethylsulfonylphenyl)ethanol;1-cyclopropyl-2-[dideuterio-[5-(trifluoromethyl)pyrazol-1-yl]methyl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]indole-5-carboxamide is CCS(=O)(=O)c1ccc([C@@H](N)CO)cc1.[2H]C([2H])(c1cc2cc(C(=O)N[C@@H](CO)c3ccc(S(=O)(=O)CC)cc3)ccc2n1C1CC1)n1nccc1C(F)(F)F.
What is the InChIKey of (2R)-2-amino-2-(4-ethylsulfonylphenyl)ethanol;1-cyclopropyl-2-[dideuterio-[5-(trifluoromethyl)pyrazol-1-yl]methyl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]indole-5-carboxamide?
The InChIKey is QZFILROKECVDCO-AVCHCLBRSA-N. The full InChI is InChI=1S/C27H27F3N4O4S.C10H15NO3S/c1-2-39(37,38)22-8-3-17(4-9-22)23(16-35)32-26(36)18-5-10-24-19(13-18)14-21(34(24)20-6-7-20)15-33-25(11-12-31-33)27(28,29)30;1-2-15(13,14)9-5-3-8(4-6-9)10(11)7-12/h3-5,8-14,20,23,35H,2,6-7,15-16H2,1H3,(H,32,36);3-6,10,12H,2,7,11H2,1H3/t23-;10-/m00/s1/i15D2;.
What are the key properties of (2R)-2-amino-2-(4-ethylsulfonylphenyl)ethanol;1-cyclopropyl-2-[dideuterio-[5-(trifluoromethyl)pyrazol-1-yl]methyl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]indole-5-carboxamide?
(2R)-2-amino-2-(4-ethylsulfonylphenyl)ethanol;1-cyclopropyl-2-[dideuterio-[5-(trifluoromethyl)pyrazol-1-yl]methyl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]indole-5-carboxamide has a molecular weight of 791.91 g/mol, XLogP of 4.97, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-2-(4-ethylsulfonylphenyl)ethanol;1-cyclopropyl-2-[dideuterio-[5-(trifluoromethyl)pyrazol-1-yl]methyl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]indole-5-carboxamide is sourced from PubChem (CID 160560302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).