(7S)-7-ethyl-N-[(1R)-2-hydroxy-1-(4-methylsulfonylphenyl)ethyl]-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide

C27H34F3N3O4S — CID 121290517

IUPAC(7S)-7-ethyl-N-[(1R)-2-hydroxy-1-(4-methylsulfonylphenyl)ethyl]-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
SMILESCC[C@H]1c2ncc(C(=O)N[C@@H](CO)c3ccc(S(C)(=O)=O)cc3)cc2CN1CC1CCC(C(F)(F)F)CC1
InChIInChI=1S/C27H34F3N3O4S/c1-3-24-25-20(15-33(24)14-17-4-8-21(9-5-17)27(28,29)30)12-19(13-31-25)26(35)32-23(16-34)18-6-10-22(11-7-18)38(2,36)37/h6-7,10-13,17,21,23-24,34H,3-5,8-9,14-16H2,1-2H3,(H,32,35)/t17?,21?,23-,24-/m0/s1
InChIKeyTYLRYDZEPYPYBJ-LUSBJGTQSA-N
MW553.65 g/mol
LogP4.58
Rot. Bonds8

About (7S)-7-ethyl-N-[(1R)-2-hydroxy-1-(4-methylsulfonylphenyl)ethyl]-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide

(7S)-7-ethyl-N-[(1R)-2-hydroxy-1-(4-methylsulfonylphenyl)ethyl]-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (PubChem CID 121290517) has the molecular formula C27H34F3N3O4S and a molecular weight of 553.65 g/mol. Its IUPAC name is (7S)-7-ethyl-N-[(1R)-2-hydroxy-1-(4-methylsulfonylphenyl)ethyl]-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name(7S)-7-ethyl-N-[(1R)-2-hydroxy-1-(4-methylsulfonylphenyl)ethyl]-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
PubChem CID121290517
Molecular FormulaC27H34F3N3O4S
Molecular Weight553.65 g/mol
Exact Mass553.22
IUPAC Name(7S)-7-ethyl-N-[(1R)-2-hydroxy-1-(4-methylsulfonylphenyl)ethyl]-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
SMILESCC[C@H]1c2ncc(C(=O)N[C@@H](CO)c3ccc(S(C)(=O)=O)cc3)cc2CN1CC1CCC(C(F)(F)F)CC1
InChIInChI=1S/C27H34F3N3O4S/c1-3-24-25-20(15-33(24)14-17-4-8-21(9-5-17)27(28,29)30)12-19(13-31-25)26(35)32-23(16-34)18-6-10-22(11-7-18)38(2,36)37/h6-7,10-13,17,21,23-24,34H,3-5,8-9,14-16H2,1-2H3,(H,32,35)/t17?,21?,23-,24-/m0/s1
InChIKeyTYLRYDZEPYPYBJ-LUSBJGTQSA-N
XLogP4.58
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.65
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (7S)-7-ethyl-N-[(1R)-2-hydroxy-1-(4-methylsulfonylphenyl)ethyl]-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S)-7-ethyl-N-[(1R)-2-hydroxy-1-(4-methylsulfonylphenyl)ethyl]-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The IUPAC name of (7S)-7-ethyl-N-[(1R)-2-hydroxy-1-(4-methylsulfonylphenyl)ethyl]-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (CID 121290517) is (7S)-7-ethyl-N-[(1R)-2-hydroxy-1-(4-methylsulfonylphenyl)ethyl]-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide.
What is the SMILES notation for (7S)-7-ethyl-N-[(1R)-2-hydroxy-1-(4-methylsulfonylphenyl)ethyl]-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The canonical SMILES for (7S)-7-ethyl-N-[(1R)-2-hydroxy-1-(4-methylsulfonylphenyl)ethyl]-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide is CC[C@H]1c2ncc(C(=O)N[C@@H](CO)c3ccc(S(C)(=O)=O)cc3)cc2CN1CC1CCC(C(F)(F)F)CC1.
What is the InChIKey of (7S)-7-ethyl-N-[(1R)-2-hydroxy-1-(4-methylsulfonylphenyl)ethyl]-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The InChIKey is TYLRYDZEPYPYBJ-LUSBJGTQSA-N. The full InChI is InChI=1S/C27H34F3N3O4S/c1-3-24-25-20(15-33(24)14-17-4-8-21(9-5-17)27(28,29)30)12-19(13-31-25)26(35)32-23(16-34)18-6-10-22(11-7-18)38(2,36)37/h6-7,10-13,17,21,23-24,34H,3-5,8-9,14-16H2,1-2H3,(H,32,35)/t17?,21?,23-,24-/m0/s1.
What are the key properties of (7S)-7-ethyl-N-[(1R)-2-hydroxy-1-(4-methylsulfonylphenyl)ethyl]-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
(7S)-7-ethyl-N-[(1R)-2-hydroxy-1-(4-methylsulfonylphenyl)ethyl]-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide has a molecular weight of 553.65 g/mol, XLogP of 4.58, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-ethyl-N-[(1R)-2-hydroxy-1-(4-methylsulfonylphenyl)ethyl]-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide is sourced from PubChem (CID 121290517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).