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

C28H36F3N3O5S — CID 129167927

IUPAC(7S)-7-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-methoxyethyl]-6-[[(3R)-6-(trifluoromethyl)oxan-3-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
SMILESCC[C@H]1c2ncc(C(=O)N[C@@H](COC)c3ccc(S(=O)(=O)CC)cc3)cc2CN1C[C@H]1CCC(C(F)(F)F)OC1
InChIInChI=1S/C28H36F3N3O5S/c1-4-24-26-21(15-34(24)14-18-6-11-25(39-16-18)28(29,30)31)12-20(13-32-26)27(35)33-23(17-38-3)19-7-9-22(10-8-19)40(36,37)5-2/h7-10,12-13,18,23-25H,4-6,11,14-17H2,1-3H3,(H,33,35)/t18-,23+,24+,25?/m1/s1
InChIKeyQUVQURVCUHKPKP-OMGSXYNQSA-N
MW583.67 g/mol
LogP4.62
Rot. Bonds10

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

(7S)-7-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-methoxyethyl]-6-[[(3R)-6-(trifluoromethyl)oxan-3-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (PubChem CID 129167927) has the molecular formula C28H36F3N3O5S and a molecular weight of 583.67 g/mol. Its IUPAC name is (7S)-7-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-methoxyethyl]-6-[[(3R)-6-(trifluoromethyl)oxan-3-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name(7S)-7-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-methoxyethyl]-6-[[(3R)-6-(trifluoromethyl)oxan-3-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
PubChem CID129167927
Molecular FormulaC28H36F3N3O5S
Molecular Weight583.67 g/mol
Exact Mass583.23
IUPAC Name(7S)-7-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-methoxyethyl]-6-[[(3R)-6-(trifluoromethyl)oxan-3-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
SMILESCC[C@H]1c2ncc(C(=O)N[C@@H](COC)c3ccc(S(=O)(=O)CC)cc3)cc2CN1C[C@H]1CCC(C(F)(F)F)OC1
InChIInChI=1S/C28H36F3N3O5S/c1-4-24-26-21(15-34(24)14-18-6-11-25(39-16-18)28(29,30)31)12-20(13-32-26)27(35)33-23(17-38-3)19-7-9-22(10-8-19)40(36,37)5-2/h7-10,12-13,18,23-25H,4-6,11,14-17H2,1-3H3,(H,33,35)/t18-,23+,24+,25?/m1/s1
InChIKeyQUVQURVCUHKPKP-OMGSXYNQSA-N
XLogP4.62
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.67
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (7S)-7-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-methoxyethyl]-6-[[(3R)-6-(trifluoromethyl)oxan-3-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)-7-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-methoxyethyl]-6-[[(3R)-6-(trifluoromethyl)oxan-3-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The IUPAC name of (7S)-7-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-methoxyethyl]-6-[[(3R)-6-(trifluoromethyl)oxan-3-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (CID 129167927) is (7S)-7-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-methoxyethyl]-6-[[(3R)-6-(trifluoromethyl)oxan-3-yl]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-methoxyethyl]-6-[[(3R)-6-(trifluoromethyl)oxan-3-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The canonical SMILES for (7S)-7-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-methoxyethyl]-6-[[(3R)-6-(trifluoromethyl)oxan-3-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide is CC[C@H]1c2ncc(C(=O)N[C@@H](COC)c3ccc(S(=O)(=O)CC)cc3)cc2CN1C[C@H]1CCC(C(F)(F)F)OC1.
What is the InChIKey of (7S)-7-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-methoxyethyl]-6-[[(3R)-6-(trifluoromethyl)oxan-3-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The InChIKey is QUVQURVCUHKPKP-OMGSXYNQSA-N. The full InChI is InChI=1S/C28H36F3N3O5S/c1-4-24-26-21(15-34(24)14-18-6-11-25(39-16-18)28(29,30)31)12-20(13-32-26)27(35)33-23(17-38-3)19-7-9-22(10-8-19)40(36,37)5-2/h7-10,12-13,18,23-25H,4-6,11,14-17H2,1-3H3,(H,33,35)/t18-,23+,24+,25?/m1/s1.
What are the key properties of (7S)-7-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-methoxyethyl]-6-[[(3R)-6-(trifluoromethyl)oxan-3-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
(7S)-7-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-methoxyethyl]-6-[[(3R)-6-(trifluoromethyl)oxan-3-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide has a molecular weight of 583.67 g/mol, XLogP of 4.62, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-methoxyethyl]-6-[[(3R)-6-(trifluoromethyl)oxan-3-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide is sourced from PubChem (CID 129167927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).