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

C30H31F3N6O3 — CID 90269487

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

5-[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid (PubChem CID 90269487) has the molecular formula C30H31F3N6O3 and a molecular weight of 580.61 g/mol. Its IUPAC name is 5-[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid
• PubChem CID: 90269487
• Molecular Formula: C30H31F3N6O3
• Molecular Weight: 580.61 g/mol
• Exact Mass: 580.24
• IUPAC Name: 5-[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid
• SMILES: Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1CNc1cnc2[nH]c(C(=O)O)cc2c1
• InChI: InChI=1S/C30H31F3N6O3/c1-18-3-6-23(12-22(18)15-34-24-11-21-14-26(29(41)42)37-27(21)35-16-24)36-28(40)19-4-5-20(25(13-19)30(31,32)33)17-39-9-7-38(2)8-10-39/h3-6,11-14,16,34H,7-10,15,17H2,1-2H3,(H,35,37)(H,36,40)(H,41,42)
• InChIKey: DZMBOVWOPRYRNU-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 113.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.61
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid (CID 90269487) is 5-[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid.

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

The canonical SMILES for 5-[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid is Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1CNc1cnc2[nH]c(C(=O)O)cc2c1.

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

The InChIKey is DZMBOVWOPRYRNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N6O3/c1-18-3-6-23(12-22(18)15-34-24-11-21-14-26(29(41)42)37-27(21)35-16-24)36-28(40)19-4-5-20(25(13-19)30(31,32)33)17-39-9-7-38(2)8-10-39/h3-6,11-14,16,34H,7-10,15,17H2,1-2H3,(H,35,37)(H,36,40)(H,41,42).

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

5-[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid has a molecular weight of 580.61 g/mol, XLogP of 5.20, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 90269487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).