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

C32H33F3N6O4 — CID 90269601

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

methyl 5-[[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 90269601) has the molecular formula C32H33F3N6O4 and a molecular weight of 622.65 g/mol. Its IUPAC name is methyl 5-[[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• PubChem CID: 90269601
• Molecular Formula: C32H33F3N6O4
• Molecular Weight: 622.65 g/mol
• Exact Mass: 622.25
• IUPAC Name: methyl 5-[[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• SMILES: COC(=O)c1cc2cc(CNC(=O)c3cc(NC(=O)c4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)ccc3C)cnc2[nH]1
• InChI: InChI=1S/C32H33F3N6O4/c1-19-4-7-24(15-25(19)30(43)37-17-20-12-23-14-27(31(44)45-3)39-28(23)36-16-20)38-29(42)21-5-6-22(26(13-21)32(33,34)35)18-41-10-8-40(2)9-11-41/h4-7,12-16H,8-11,17-18H2,1-3H3,(H,36,39)(H,37,43)(H,38,42)
• InChIKey: OFYHJUKKCSFGDB-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 119.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.65
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl 5-[[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate (CID 90269601) is methyl 5-[[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate.

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

The canonical SMILES for methyl 5-[[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate is COC(=O)c1cc2cc(CNC(=O)c3cc(NC(=O)c4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)ccc3C)cnc2[nH]1.

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

The InChIKey is OFYHJUKKCSFGDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F3N6O4/c1-19-4-7-24(15-25(19)30(43)37-17-20-12-23-14-27(31(44)45-3)39-28(23)36-16-20)38-29(42)21-5-6-22(26(13-21)32(33,34)35)18-41-10-8-40(2)9-11-41/h4-7,12-16H,8-11,17-18H2,1-3H3,(H,36,39)(H,37,43)(H,38,42).

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

methyl 5-[[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 622.65 g/mol, XLogP of 4.61, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 90269601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).