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

C28H28F3N3O2 — CID 118282403

IUPAC(7S)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-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]3c4ccccc4C[C@H]3O)cc2CN1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H28F3N3O2/c1-16(2)26-24-20(15-34(26)14-17-7-9-21(10-8-17)28(29,30)31)11-19(13-32-24)27(36)33-25-22-6-4-3-5-18(22)12-23(25)35/h3-11,13,16,23,25-26,35H,12,14-15H2,1-2H3,(H,33,36)/t23-,25+,26+/m1/s1
InChIKeyBESHYTMQYZRFHG-AFESJLNVSA-N
MW495.55 g/mol
LogP5.20
Rot. Bonds5

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

(7S)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (PubChem CID 118282403) has the molecular formula C28H28F3N3O2 and a molecular weight of 495.55 g/mol. Its IUPAC name is (7S)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name(7S)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
PubChem CID118282403
Molecular FormulaC28H28F3N3O2
Molecular Weight495.55 g/mol
Exact Mass495.21
IUPAC Name(7S)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-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]3c4ccccc4C[C@H]3O)cc2CN1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H28F3N3O2/c1-16(2)26-24-20(15-34(26)14-17-7-9-21(10-8-17)28(29,30)31)11-19(13-32-24)27(36)33-25-22-6-4-3-5-18(22)12-23(25)35/h3-11,13,16,23,25-26,35H,12,14-15H2,1-2H3,(H,33,36)/t23-,25+,26+/m1/s1
InChIKeyBESHYTMQYZRFHG-AFESJLNVSA-N
XLogP5.20
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.55
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

(7S)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 118900337
(7S)-N-[2-(hydroxymethyl)-1,3-dihydroinden-2-yl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 118282368
methyl 7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate
CID 123781013
(7S)-7-propan-2-yl-N-(2-pyridin-2-ylethyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 118282377
(7S)-N-[(1-methylpiperidin-4-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 118282380
N-[(3-methylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 129035027
(7S)-N-[(5-ethynyl-2-pyridinyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 118894323
methyl 3-[[[7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]azetidine-1-carboxylate
CID 129035042
(7S)-N-[(2Z)-2-(methylamino)penta-2,4-dienyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 129034083
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 123801217
6-benzyl-N,7-di(propan-2-yl)-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 123634526
(7S)-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 118282345

Frequently Asked Questions

What is the IUPAC name of (7S)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The IUPAC name of (7S)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (CID 118282403) is (7S)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-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-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The canonical SMILES for (7S)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-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]3c4ccccc4C[C@H]3O)cc2CN1Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of (7S)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The InChIKey is BESHYTMQYZRFHG-AFESJLNVSA-N. The full InChI is InChI=1S/C28H28F3N3O2/c1-16(2)26-24-20(15-34(26)14-17-7-9-21(10-8-17)28(29,30)31)11-19(13-32-24)27(36)33-25-22-6-4-3-5-18(22)12-23(25)35/h3-11,13,16,23,25-26,35H,12,14-15H2,1-2H3,(H,33,36)/t23-,25+,26+/m1/s1.
What are the key properties of (7S)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
(7S)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide has a molecular weight of 495.55 g/mol, XLogP of 5.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide is sourced from PubChem (CID 118282403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).