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

C28H36F3N3O4S — CID 121290625

IUPAC(7S)-7-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-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(=O)(=O)CC)cc3)cc2CN1CC1CCC(C(F)(F)F)CC1
InChIInChI=1S/C28H36F3N3O4S/c1-3-25-26-21(16-34(25)15-18-5-9-22(10-6-18)28(29,30)31)13-20(14-32-26)27(36)33-24(17-35)19-7-11-23(12-8-19)39(37,38)4-2/h7-8,11-14,18,22,24-25,35H,3-6,9-10,15-17H2,1-2H3,(H,33,36)/t18?,22?,24-,25-/m0/s1
InChIKeyJNICVHSHFZGSGU-HTWNWYANSA-N
MW567.67 g/mol
LogP4.97
Rot. Bonds9

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

(7S)-7-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (PubChem CID 121290625) has the molecular formula C28H36F3N3O4S and a molecular weight of 567.67 g/mol. Its IUPAC name is (7S)-7-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name(7S)-7-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
PubChem CID121290625
Molecular FormulaC28H36F3N3O4S
Molecular Weight567.67 g/mol
Exact Mass567.24
IUPAC Name(7S)-7-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-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(=O)(=O)CC)cc3)cc2CN1CC1CCC(C(F)(F)F)CC1
InChIInChI=1S/C28H36F3N3O4S/c1-3-25-26-21(16-34(25)15-18-5-9-22(10-6-18)28(29,30)31)13-20(14-32-26)27(36)33-24(17-35)19-7-11-23(12-8-19)39(37,38)4-2/h7-8,11-14,18,22,24-25,35H,3-6,9-10,15-17H2,1-2H3,(H,33,36)/t18?,22?,24-,25-/m0/s1
InChIKeyJNICVHSHFZGSGU-HTWNWYANSA-N
XLogP4.97
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.67
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (7S)-7-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-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)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The IUPAC name of (7S)-7-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (CID 121290625) is (7S)-7-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-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)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The canonical SMILES for (7S)-7-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-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(=O)(=O)CC)cc3)cc2CN1CC1CCC(C(F)(F)F)CC1.
What is the InChIKey of (7S)-7-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The InChIKey is JNICVHSHFZGSGU-HTWNWYANSA-N. The full InChI is InChI=1S/C28H36F3N3O4S/c1-3-25-26-21(16-34(25)15-18-5-9-22(10-6-18)28(29,30)31)13-20(14-32-26)27(36)33-24(17-35)19-7-11-23(12-8-19)39(37,38)4-2/h7-8,11-14,18,22,24-25,35H,3-6,9-10,15-17H2,1-2H3,(H,33,36)/t18?,22?,24-,25-/m0/s1.
What are the key properties of (7S)-7-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
(7S)-7-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide has a molecular weight of 567.67 g/mol, XLogP of 4.97, 9 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)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide is sourced from PubChem (CID 121290625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).