4-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]benzoic acid

C27H26F3N3O3 — CID 118274909

IUPAC4-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]benzoic acid
SMILESCC(C)[C@H]1c2ncc(C(=O)NCc3ccc(C(=O)O)cc3)cc2CN1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H26F3N3O3/c1-16(2)24-23-21(15-33(24)14-18-5-9-22(10-6-18)27(28,29)30)11-20(13-31-23)25(34)32-12-17-3-7-19(8-4-17)26(35)36/h3-11,13,16,24H,12,14-15H2,1-2H3,(H,32,34)(H,35,36)/t24-/m0/s1
InChIKeyCAXSAMNBXNYXTC-DEOSSOPVSA-N
MW497.52 g/mol
LogP5.44
Rot. Bonds7

About 4-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]benzoic acid

4-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]benzoic acid (PubChem CID 118274909) has the molecular formula C27H26F3N3O3 and a molecular weight of 497.52 g/mol. Its IUPAC name is 4-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]benzoic acid
PubChem CID118274909
Molecular FormulaC27H26F3N3O3
Molecular Weight497.52 g/mol
Exact Mass497.19
IUPAC Name4-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]benzoic acid
SMILESCC(C)[C@H]1c2ncc(C(=O)NCc3ccc(C(=O)O)cc3)cc2CN1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H26F3N3O3/c1-16(2)24-23-21(15-33(24)14-18-5-9-22(10-6-18)27(28,29)30)11-20(13-31-23)25(34)32-12-17-3-7-19(8-4-17)26(35)36/h3-11,13,16,24H,12,14-15H2,1-2H3,(H,32,34)(H,35,36)/t24-/m0/s1
InChIKeyCAXSAMNBXNYXTC-DEOSSOPVSA-N
XLogP5.44
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.52
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]benzoic acid (CID 118274909) is 4-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]benzoic acid is CC(C)[C@H]1c2ncc(C(=O)NCc3ccc(C(=O)O)cc3)cc2CN1Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]benzoic acid?
The InChIKey is CAXSAMNBXNYXTC-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H26F3N3O3/c1-16(2)24-23-21(15-33(24)14-18-5-9-22(10-6-18)27(28,29)30)11-20(13-31-23)25(34)32-12-17-3-7-19(8-4-17)26(35)36/h3-11,13,16,24H,12,14-15H2,1-2H3,(H,32,34)(H,35,36)/t24-/m0/s1.
What are the key properties of 4-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]benzoic acid?
4-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]benzoic acid has a molecular weight of 497.52 g/mol, XLogP of 5.44, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 118274909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).