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

C26H33F3N4O4S — CID 121290671

IUPAC(7S)-7-ethyl-N-[(1R)-2-hydroxy-1-(5-methylsulfonyl-2-pyridinyl)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)cn3)cc2CN1CC1CCC(C(F)(F)F)CC1
InChIInChI=1S/C26H33F3N4O4S/c1-3-23-24-18(14-33(23)13-16-4-6-19(7-5-16)26(27,28)29)10-17(11-31-24)25(35)32-22(15-34)21-9-8-20(12-30-21)38(2,36)37/h8-12,16,19,22-23,34H,3-7,13-15H2,1-2H3,(H,32,35)/t16?,19?,22-,23-/m0/s1
InChIKeyLVKGENXUCJIVHC-KUQVVJQXSA-N
MW554.64 g/mol
LogP3.98
Rot. Bonds8

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

(7S)-7-ethyl-N-[(1R)-2-hydroxy-1-(5-methylsulfonyl-2-pyridinyl)ethyl]-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (PubChem CID 121290671) has the molecular formula C26H33F3N4O4S and a molecular weight of 554.64 g/mol. Its IUPAC name is (7S)-7-ethyl-N-[(1R)-2-hydroxy-1-(5-methylsulfonyl-2-pyridinyl)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-(5-methylsulfonyl-2-pyridinyl)ethyl]-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
PubChem CID121290671
Molecular FormulaC26H33F3N4O4S
Molecular Weight554.64 g/mol
Exact Mass554.22
IUPAC Name(7S)-7-ethyl-N-[(1R)-2-hydroxy-1-(5-methylsulfonyl-2-pyridinyl)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)cn3)cc2CN1CC1CCC(C(F)(F)F)CC1
InChIInChI=1S/C26H33F3N4O4S/c1-3-23-24-18(14-33(23)13-16-4-6-19(7-5-16)26(27,28)29)10-17(11-31-24)25(35)32-22(15-34)21-9-8-20(12-30-21)38(2,36)37/h8-12,16,19,22-23,34H,3-7,13-15H2,1-2H3,(H,32,35)/t16?,19?,22-,23-/m0/s1
InChIKeyLVKGENXUCJIVHC-KUQVVJQXSA-N
XLogP3.98
TPSA112.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.64
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (7S)-7-ethyl-N-[(1R)-2-hydroxy-1-(5-methylsulfonyl-2-pyridinyl)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-(5-methylsulfonyl-2-pyridinyl)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-(5-methylsulfonyl-2-pyridinyl)ethyl]-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (CID 121290671) is (7S)-7-ethyl-N-[(1R)-2-hydroxy-1-(5-methylsulfonyl-2-pyridinyl)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-(5-methylsulfonyl-2-pyridinyl)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-(5-methylsulfonyl-2-pyridinyl)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)cn3)cc2CN1CC1CCC(C(F)(F)F)CC1.
What is the InChIKey of (7S)-7-ethyl-N-[(1R)-2-hydroxy-1-(5-methylsulfonyl-2-pyridinyl)ethyl]-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The InChIKey is LVKGENXUCJIVHC-KUQVVJQXSA-N. The full InChI is InChI=1S/C26H33F3N4O4S/c1-3-23-24-18(14-33(23)13-16-4-6-19(7-5-16)26(27,28)29)10-17(11-31-24)25(35)32-22(15-34)21-9-8-20(12-30-21)38(2,36)37/h8-12,16,19,22-23,34H,3-7,13-15H2,1-2H3,(H,32,35)/t16?,19?,22-,23-/m0/s1.
What are the key properties of (7S)-7-ethyl-N-[(1R)-2-hydroxy-1-(5-methylsulfonyl-2-pyridinyl)ethyl]-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
(7S)-7-ethyl-N-[(1R)-2-hydroxy-1-(5-methylsulfonyl-2-pyridinyl)ethyl]-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide has a molecular weight of 554.64 g/mol, XLogP of 3.98, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-ethyl-N-[(1R)-2-hydroxy-1-(5-methylsulfonyl-2-pyridinyl)ethyl]-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide is sourced from PubChem (CID 121290671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).