7-[3-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-b]pyridine-7-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]heptanoic acid

C28H30F3N3O3 — CID 135363356

About 7-[3-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-b]pyridine-7-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]heptanoic acid

7-[3-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-b]pyridine-7-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]heptanoic acid (PubChem CID 135363356) has the molecular formula C28H30F3N3O3 and a molecular weight of 513.56 g/mol. Its IUPAC name is 7-[3-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-b]pyridine-7-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]heptanoic acid.

Molecular Properties

• Compound Name: 7-[3-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-b]pyridine-7-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]heptanoic acid
• PubChem CID: 135363356
• Molecular Formula: C28H30F3N3O3
• Molecular Weight: 513.56 g/mol
• Exact Mass: 513.22
• IUPAC Name: 7-[3-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-b]pyridine-7-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]heptanoic acid
• SMILES: O=C(O)CCCCCCC12CC(NC(=O)c3ccnc4ccn(Cc5ccc(C(F)(F)F)cc5)c34)(C1)C2
• InChI: InChI=1S/C28H30F3N3O3/c29-28(30,31)20-8-6-19(7-9-20)15-34-14-11-22-24(34)21(10-13-32-22)25(37)33-27-16-26(17-27,18-27)12-4-2-1-3-5-23(35)36/h6-11,13-14H,1-5,12,15-18H2,(H,33,37)(H,35,36)
• InChIKey: GISTUZXBMRITNS-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 84.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.56
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[3-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-b]pyridine-7-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]heptanoic acid?

The IUPAC name of 7-[3-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-b]pyridine-7-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]heptanoic acid (CID 135363356) is 7-[3-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-b]pyridine-7-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]heptanoic acid.

What is the SMILES notation for 7-[3-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-b]pyridine-7-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]heptanoic acid?

The canonical SMILES for 7-[3-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-b]pyridine-7-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]heptanoic acid is O=C(O)CCCCCCC12CC(NC(=O)c3ccnc4ccn(Cc5ccc(C(F)(F)F)cc5)c34)(C1)C2.

What is the InChIKey of 7-[3-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-b]pyridine-7-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]heptanoic acid?

The InChIKey is GISTUZXBMRITNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N3O3/c29-28(30,31)20-8-6-19(7-9-20)15-34-14-11-22-24(34)21(10-13-32-22)25(37)33-27-16-26(17-27,18-27)12-4-2-1-3-5-23(35)36/h6-11,13-14H,1-5,12,15-18H2,(H,33,37)(H,35,36).

What are the key properties of 7-[3-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-b]pyridine-7-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]heptanoic acid?

7-[3-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-b]pyridine-7-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]heptanoic acid has a molecular weight of 513.56 g/mol, XLogP of 6.18, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-b]pyridine-7-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]heptanoic acid is sourced from PubChem (CID 135363356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).