(7R)-7-benzyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-(2,2,2-trifluoroethyl)-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide

C27H28F3N3O4S — CID 121290659

IUPAC(7R)-7-benzyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-(2,2,2-trifluoroethyl)-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
SMILESCCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2cnc3c(c2)CN(CC(F)(F)F)[C@@H]3Cc2ccccc2)cc1
InChIInChI=1S/C27H28F3N3O4S/c1-2-38(36,37)22-10-8-19(9-11-22)23(16-34)32-26(35)20-13-21-15-33(17-27(28,29)30)24(25(21)31-14-20)12-18-6-4-3-5-7-18/h3-11,13-14,23-24,34H,2,12,15-17H2,1H3,(H,32,35)/t23-,24+/m0/s1
InChIKeyQBKWZYVJKOMWIW-BJKOFHAPSA-N
MW547.60 g/mol
LogP4.00
Rot. Bonds9

About (7R)-7-benzyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-(2,2,2-trifluoroethyl)-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide

(7R)-7-benzyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-(2,2,2-trifluoroethyl)-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (PubChem CID 121290659) has the molecular formula C27H28F3N3O4S and a molecular weight of 547.60 g/mol. Its IUPAC name is (7R)-7-benzyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-(2,2,2-trifluoroethyl)-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name(7R)-7-benzyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-(2,2,2-trifluoroethyl)-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
PubChem CID121290659
Molecular FormulaC27H28F3N3O4S
Molecular Weight547.60 g/mol
Exact Mass547.18
IUPAC Name(7R)-7-benzyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-(2,2,2-trifluoroethyl)-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
SMILESCCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2cnc3c(c2)CN(CC(F)(F)F)[C@@H]3Cc2ccccc2)cc1
InChIInChI=1S/C27H28F3N3O4S/c1-2-38(36,37)22-10-8-19(9-11-22)23(16-34)32-26(35)20-13-21-15-33(17-27(28,29)30)24(25(21)31-14-20)12-18-6-4-3-5-7-18/h3-11,13-14,23-24,34H,2,12,15-17H2,1H3,(H,32,35)/t23-,24+/m0/s1
InChIKeyQBKWZYVJKOMWIW-BJKOFHAPSA-N
XLogP4.00
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.60
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (7R)-7-benzyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-(2,2,2-trifluoroethyl)-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7R)-7-benzyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-(2,2,2-trifluoroethyl)-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The IUPAC name of (7R)-7-benzyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-(2,2,2-trifluoroethyl)-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (CID 121290659) is (7R)-7-benzyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-(2,2,2-trifluoroethyl)-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide.
What is the SMILES notation for (7R)-7-benzyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-(2,2,2-trifluoroethyl)-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The canonical SMILES for (7R)-7-benzyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-(2,2,2-trifluoroethyl)-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide is CCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2cnc3c(c2)CN(CC(F)(F)F)[C@@H]3Cc2ccccc2)cc1.
What is the InChIKey of (7R)-7-benzyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-(2,2,2-trifluoroethyl)-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The InChIKey is QBKWZYVJKOMWIW-BJKOFHAPSA-N. The full InChI is InChI=1S/C27H28F3N3O4S/c1-2-38(36,37)22-10-8-19(9-11-22)23(16-34)32-26(35)20-13-21-15-33(17-27(28,29)30)24(25(21)31-14-20)12-18-6-4-3-5-7-18/h3-11,13-14,23-24,34H,2,12,15-17H2,1H3,(H,32,35)/t23-,24+/m0/s1.
What are the key properties of (7R)-7-benzyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-(2,2,2-trifluoroethyl)-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
(7R)-7-benzyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-(2,2,2-trifluoroethyl)-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide has a molecular weight of 547.60 g/mol, XLogP of 4.00, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-benzyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-(2,2,2-trifluoroethyl)-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide is sourced from PubChem (CID 121290659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).