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

C28H27F3N4O2 — CID 118282430

IUPAC(7S)-N-[(1R)-1-(4-cyanophenyl)-2-hydroxyethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
SMILESCC(C)[C@H]1c2ncc(C(=O)N[C@@H](CO)c3ccc(C#N)cc3)cc2CN1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H27F3N4O2/c1-17(2)26-25-22(15-35(26)14-19-5-9-23(10-6-19)28(29,30)31)11-21(13-33-25)27(37)34-24(16-36)20-7-3-18(12-32)4-8-20/h3-11,13,17,24,26,36H,14-16H2,1-2H3,(H,34,37)/t24-,26-/m0/s1
InChIKeyZJJYLEWSVPCEGR-AHWVRZQESA-N
MW508.54 g/mol
LogP5.15
Rot. Bonds7

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

(7S)-N-[(1R)-1-(4-cyanophenyl)-2-hydroxyethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (PubChem CID 118282430) has the molecular formula C28H27F3N4O2 and a molecular weight of 508.54 g/mol. Its IUPAC name is (7S)-N-[(1R)-1-(4-cyanophenyl)-2-hydroxyethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name(7S)-N-[(1R)-1-(4-cyanophenyl)-2-hydroxyethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
PubChem CID118282430
Molecular FormulaC28H27F3N4O2
Molecular Weight508.54 g/mol
Exact Mass508.21
IUPAC Name(7S)-N-[(1R)-1-(4-cyanophenyl)-2-hydroxyethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
SMILESCC(C)[C@H]1c2ncc(C(=O)N[C@@H](CO)c3ccc(C#N)cc3)cc2CN1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H27F3N4O2/c1-17(2)26-25-22(15-35(26)14-19-5-9-23(10-6-19)28(29,30)31)11-21(13-33-25)27(37)34-24(16-36)20-7-3-18(12-32)4-8-20/h3-11,13,17,24,26,36H,14-16H2,1-2H3,(H,34,37)/t24-,26-/m0/s1
InChIKeyZJJYLEWSVPCEGR-AHWVRZQESA-N
XLogP5.15
TPSA89.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.54
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (7S)-N-[(1R)-1-(4-cyanophenyl)-2-hydroxyethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (7S)-N-[(1R)-1-(4-cyanophenyl)-2-hydroxyethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The IUPAC name of (7S)-N-[(1R)-1-(4-cyanophenyl)-2-hydroxyethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (CID 118282430) is (7S)-N-[(1R)-1-(4-cyanophenyl)-2-hydroxyethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide.
What is the SMILES notation for (7S)-N-[(1R)-1-(4-cyanophenyl)-2-hydroxyethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The canonical SMILES for (7S)-N-[(1R)-1-(4-cyanophenyl)-2-hydroxyethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide is CC(C)[C@H]1c2ncc(C(=O)N[C@@H](CO)c3ccc(C#N)cc3)cc2CN1Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of (7S)-N-[(1R)-1-(4-cyanophenyl)-2-hydroxyethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The InChIKey is ZJJYLEWSVPCEGR-AHWVRZQESA-N. The full InChI is InChI=1S/C28H27F3N4O2/c1-17(2)26-25-22(15-35(26)14-19-5-9-23(10-6-19)28(29,30)31)11-21(13-33-25)27(37)34-24(16-36)20-7-3-18(12-32)4-8-20/h3-11,13,17,24,26,36H,14-16H2,1-2H3,(H,34,37)/t24-,26-/m0/s1.
What are the key properties of (7S)-N-[(1R)-1-(4-cyanophenyl)-2-hydroxyethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
(7S)-N-[(1R)-1-(4-cyanophenyl)-2-hydroxyethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide has a molecular weight of 508.54 g/mol, XLogP of 5.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-N-[(1R)-1-(4-cyanophenyl)-2-hydroxyethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide is sourced from PubChem (CID 118282430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).