(7S)-N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide

C28H27F6N3O2 — CID 118282350

IUPAC(7S)-N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-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)NCC(O)c3ccc(C(F)(F)F)cc3)cc2CN1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H27F6N3O2/c1-16(2)25-24-20(15-37(25)14-17-3-7-21(8-4-17)27(29,30)31)11-19(12-35-24)26(39)36-13-23(38)18-5-9-22(10-6-18)28(32,33)34/h3-12,16,23,25,38H,13-15H2,1-2H3,(H,36,39)/t23?,25-/m0/s1
InChIKeyQWCBDGXADVMSGC-YNMFNDETSA-N
MW551.53 g/mol
LogP6.30
Rot. Bonds7

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

(7S)-N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (PubChem CID 118282350) has the molecular formula C28H27F6N3O2 and a molecular weight of 551.53 g/mol. Its IUPAC name is (7S)-N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name(7S)-N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
PubChem CID118282350
Molecular FormulaC28H27F6N3O2
Molecular Weight551.53 g/mol
Exact Mass551.20
IUPAC Name(7S)-N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-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)NCC(O)c3ccc(C(F)(F)F)cc3)cc2CN1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H27F6N3O2/c1-16(2)25-24-20(15-37(25)14-17-3-7-21(8-4-17)27(29,30)31)11-19(12-35-24)26(39)36-13-23(38)18-5-9-22(10-6-18)28(32,33)34/h3-12,16,23,25,38H,13-15H2,1-2H3,(H,36,39)/t23?,25-/m0/s1
InChIKeyQWCBDGXADVMSGC-YNMFNDETSA-N
XLogP6.30
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.53
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (7S)-N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-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-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The IUPAC name of (7S)-N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (CID 118282350) is (7S)-N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-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-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The canonical SMILES for (7S)-N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-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)NCC(O)c3ccc(C(F)(F)F)cc3)cc2CN1Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of (7S)-N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The InChIKey is QWCBDGXADVMSGC-YNMFNDETSA-N. The full InChI is InChI=1S/C28H27F6N3O2/c1-16(2)25-24-20(15-37(25)14-17-3-7-21(8-4-17)27(29,30)31)11-19(12-35-24)26(39)36-13-23(38)18-5-9-22(10-6-18)28(32,33)34/h3-12,16,23,25,38H,13-15H2,1-2H3,(H,36,39)/t23?,25-/m0/s1.
What are the key properties of (7S)-N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
(7S)-N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide has a molecular weight of 551.53 g/mol, XLogP of 6.30, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide is sourced from PubChem (CID 118282350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).