(7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide

C28H37F3N4O3S — CID 118282334

IUPAC(7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN(CC2CCN(CC(F)(F)F)CC2)[C@H]3C(C)C)cc1
InChIInChI=1S/C28H37F3N4O3S/c1-4-39(37,38)24-7-5-20(6-8-24)14-33-27(36)22-13-23-17-35(26(19(2)3)25(23)32-15-22)16-21-9-11-34(12-10-21)18-28(29,30)31/h5-8,13,15,19,21,26H,4,9-12,14,16-18H2,1-3H3,(H,33,36)/t26-/m0/s1
InChIKeyWBOGYCSSMIOPHL-SANMLTNESA-N
MW566.69 g/mol
LogP4.59
Rot. Bonds9

About (7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide

(7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (PubChem CID 118282334) has the molecular formula C28H37F3N4O3S and a molecular weight of 566.69 g/mol. Its IUPAC name is (7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name(7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
PubChem CID118282334
Molecular FormulaC28H37F3N4O3S
Molecular Weight566.69 g/mol
Exact Mass566.25
IUPAC Name(7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN(CC2CCN(CC(F)(F)F)CC2)[C@H]3C(C)C)cc1
InChIInChI=1S/C28H37F3N4O3S/c1-4-39(37,38)24-7-5-20(6-8-24)14-33-27(36)22-13-23-17-35(26(19(2)3)25(23)32-15-22)16-21-9-11-34(12-10-21)18-28(29,30)31/h5-8,13,15,19,21,26H,4,9-12,14,16-18H2,1-3H3,(H,33,36)/t26-/m0/s1
InChIKeyWBOGYCSSMIOPHL-SANMLTNESA-N
XLogP4.59
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.69
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]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)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The IUPAC name of (7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (CID 118282334) is (7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide.
What is the SMILES notation for (7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The canonical SMILES for (7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide is CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN(CC2CCN(CC(F)(F)F)CC2)[C@H]3C(C)C)cc1.
What is the InChIKey of (7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The InChIKey is WBOGYCSSMIOPHL-SANMLTNESA-N. The full InChI is InChI=1S/C28H37F3N4O3S/c1-4-39(37,38)24-7-5-20(6-8-24)14-33-27(36)22-13-23-17-35(26(19(2)3)25(23)32-15-22)16-21-9-11-34(12-10-21)18-28(29,30)31/h5-8,13,15,19,21,26H,4,9-12,14,16-18H2,1-3H3,(H,33,36)/t26-/m0/s1.
What are the key properties of (7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
(7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide has a molecular weight of 566.69 g/mol, XLogP of 4.59, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide is sourced from PubChem (CID 118282334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).