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

C28H36F3N3O5S — CID 121290516

IUPAC(7S)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-propan-2-yl-6-[[(2S,5R)-5-(trifluoromethyl)oxan-2-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
SMILESCCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2cnc3c(c2)CN(C[C@@H]2CC[C@@H](C(F)(F)F)CO2)[C@H]3C(C)C)cc1
InChIInChI=1S/C28H36F3N3O5S/c1-4-40(37,38)23-9-5-18(6-10-23)24(15-35)33-27(36)19-11-20-13-34(26(17(2)3)25(20)32-12-19)14-22-8-7-21(16-39-22)28(29,30)31/h5-6,9-12,17,21-22,24,26,35H,4,7-8,13-16H2,1-3H3,(H,33,36)/t21-,22+,24+,26+/m1/s1
InChIKeyQVDGHCSMKMJNNS-MXRVMPPXSA-N
MW583.67 g/mol
LogP4.21
Rot. Bonds9

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

(7S)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-propan-2-yl-6-[[(2S,5R)-5-(trifluoromethyl)oxan-2-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (PubChem CID 121290516) has the molecular formula C28H36F3N3O5S and a molecular weight of 583.67 g/mol. Its IUPAC name is (7S)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-propan-2-yl-6-[[(2S,5R)-5-(trifluoromethyl)oxan-2-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name(7S)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-propan-2-yl-6-[[(2S,5R)-5-(trifluoromethyl)oxan-2-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
PubChem CID121290516
Molecular FormulaC28H36F3N3O5S
Molecular Weight583.67 g/mol
Exact Mass583.23
IUPAC Name(7S)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-propan-2-yl-6-[[(2S,5R)-5-(trifluoromethyl)oxan-2-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
SMILESCCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2cnc3c(c2)CN(C[C@@H]2CC[C@@H](C(F)(F)F)CO2)[C@H]3C(C)C)cc1
InChIInChI=1S/C28H36F3N3O5S/c1-4-40(37,38)23-9-5-18(6-10-23)24(15-35)33-27(36)19-11-20-13-34(26(17(2)3)25(20)32-12-19)14-22-8-7-21(16-39-22)28(29,30)31/h5-6,9-12,17,21-22,24,26,35H,4,7-8,13-16H2,1-3H3,(H,33,36)/t21-,22+,24+,26+/m1/s1
InChIKeyQVDGHCSMKMJNNS-MXRVMPPXSA-N
XLogP4.21
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.67
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (7S)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-propan-2-yl-6-[[(2S,5R)-5-(trifluoromethyl)oxan-2-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-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-propan-2-yl-6-[[(2S,5R)-5-(trifluoromethyl)oxan-2-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The IUPAC name of (7S)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-propan-2-yl-6-[[(2S,5R)-5-(trifluoromethyl)oxan-2-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (CID 121290516) is (7S)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-propan-2-yl-6-[[(2S,5R)-5-(trifluoromethyl)oxan-2-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide.
What is the SMILES notation for (7S)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-propan-2-yl-6-[[(2S,5R)-5-(trifluoromethyl)oxan-2-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The canonical SMILES for (7S)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-propan-2-yl-6-[[(2S,5R)-5-(trifluoromethyl)oxan-2-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide is CCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2cnc3c(c2)CN(C[C@@H]2CC[C@@H](C(F)(F)F)CO2)[C@H]3C(C)C)cc1.
What is the InChIKey of (7S)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-propan-2-yl-6-[[(2S,5R)-5-(trifluoromethyl)oxan-2-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The InChIKey is QVDGHCSMKMJNNS-MXRVMPPXSA-N. The full InChI is InChI=1S/C28H36F3N3O5S/c1-4-40(37,38)23-9-5-18(6-10-23)24(15-35)33-27(36)19-11-20-13-34(26(17(2)3)25(20)32-12-19)14-22-8-7-21(16-39-22)28(29,30)31/h5-6,9-12,17,21-22,24,26,35H,4,7-8,13-16H2,1-3H3,(H,33,36)/t21-,22+,24+,26+/m1/s1.
What are the key properties of (7S)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-propan-2-yl-6-[[(2S,5R)-5-(trifluoromethyl)oxan-2-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
(7S)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-propan-2-yl-6-[[(2S,5R)-5-(trifluoromethyl)oxan-2-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide has a molecular weight of 583.67 g/mol, XLogP of 4.21, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-propan-2-yl-6-[[(2S,5R)-5-(trifluoromethyl)oxan-2-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide is sourced from PubChem (CID 121290516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).