5-[[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid

C28H23F3N6O3 — CID 90269526

About 5-[[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid

5-[[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid (PubChem CID 90269526) has the molecular formula C28H23F3N6O3 and a molecular weight of 548.53 g/mol. Its IUPAC name is 5-[[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid
• PubChem CID: 90269526
• Molecular Formula: C28H23F3N6O3
• Molecular Weight: 548.53 g/mol
• Exact Mass: 548.18
• IUPAC Name: 5-[[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid
• SMILES: Cc1cn(-c2cc(C(=O)Nc3ccc(C)c(CNc4cnc5[nH]c(C(=O)O)cc5c4)c3)cc(C(F)(F)F)c2)cn1
• InChI: InChI=1S/C28H23F3N6O3/c1-15-3-4-21(7-19(15)11-32-22-6-17-9-24(27(39)40)36-25(17)33-12-22)35-26(38)18-5-20(28(29,30)31)10-23(8-18)37-13-16(2)34-14-37/h3-10,12-14,32H,11H2,1-2H3,(H,33,36)(H,35,38)(H,39,40)
• InChIKey: NHKXWHPPHNQHQD-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 124.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.53
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid?

The IUPAC name of 5-[[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid (CID 90269526) is 5-[[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid.

What is the SMILES notation for 5-[[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid?

The canonical SMILES for 5-[[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid is Cc1cn(-c2cc(C(=O)Nc3ccc(C)c(CNc4cnc5[nH]c(C(=O)O)cc5c4)c3)cc(C(F)(F)F)c2)cn1.

What is the InChIKey of 5-[[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid?

The InChIKey is NHKXWHPPHNQHQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N6O3/c1-15-3-4-21(7-19(15)11-32-22-6-17-9-24(27(39)40)36-25(17)33-12-22)35-26(38)18-5-20(28(29,30)31)10-23(8-18)37-13-16(2)34-14-37/h3-10,12-14,32H,11H2,1-2H3,(H,33,36)(H,35,38)(H,39,40).

What are the key properties of 5-[[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid?

5-[[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid has a molecular weight of 548.53 g/mol, XLogP of 5.95, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 90269526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).