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

C31H33F3N6O3 — CID 90269698

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

methyl 5-[2-[3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenyl]ethylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 90269698) has the molecular formula C31H33F3N6O3 and a molecular weight of 594.64 g/mol. Its IUPAC name is methyl 5-[2-[3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenyl]ethylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[2-[3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenyl]ethylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• PubChem CID: 90269698
• Molecular Formula: C31H33F3N6O3
• Molecular Weight: 594.64 g/mol
• Exact Mass: 594.26
• IUPAC Name: methyl 5-[2-[3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenyl]ethylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• SMILES: COC(=O)c1cc2cc(NCCc3cccc(NC(=O)c4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)c3)cnc2[nH]1
• InChI: InChI=1S/C31H33F3N6O3/c1-39-10-12-40(13-11-39)19-22-7-6-21(16-26(22)31(32,33)34)29(41)37-24-5-3-4-20(14-24)8-9-35-25-15-23-17-27(30(42)43-2)38-28(23)36-18-25/h3-7,14-18,35H,8-13,19H2,1-2H3,(H,36,38)(H,37,41)
• InChIKey: FYJHZSPSWBYSLU-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 102.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.64
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl 5-[2-[3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenyl]ethylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate (CID 90269698) is methyl 5-[2-[3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenyl]ethylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate.

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

The canonical SMILES for methyl 5-[2-[3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenyl]ethylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate is COC(=O)c1cc2cc(NCCc3cccc(NC(=O)c4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)c3)cnc2[nH]1.

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

The InChIKey is FYJHZSPSWBYSLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3N6O3/c1-39-10-12-40(13-11-39)19-22-7-6-21(16-26(22)31(32,33)34)29(41)37-24-5-3-4-20(14-24)8-9-35-25-15-23-17-27(30(42)43-2)38-28(23)36-18-25/h3-7,14-18,35H,8-13,19H2,1-2H3,(H,36,38)(H,37,41).

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

methyl 5-[2-[3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenyl]ethylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 594.64 g/mol, XLogP of 5.02, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[2-[3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenyl]ethylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 90269698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).