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

C31H32F3N5O4 — CID 90269707

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

methyl 5-[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenoxy]methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 90269707) has the molecular formula C31H32F3N5O4 and a molecular weight of 595.62 g/mol. Its IUPAC name is methyl 5-[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenoxy]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]phenoxy]methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• PubChem CID: 90269707
• Molecular Formula: C31H32F3N5O4
• Molecular Weight: 595.62 g/mol
• Exact Mass: 595.24
• IUPAC Name: methyl 5-[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenoxy]methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• SMILES: COC(=O)c1cc2cc(COc3cc(NC(=O)c4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)ccc3C)cnc2[nH]1
• InChI: InChI=1S/C31H32F3N5O4/c1-19-4-7-24(15-27(19)43-18-20-12-23-14-26(30(41)42-3)37-28(23)35-16-20)36-29(40)21-5-6-22(25(13-21)31(32,33)34)17-39-10-8-38(2)9-11-39/h4-7,12-16H,8-11,17-18H2,1-3H3,(H,35,37)(H,36,40)
• InChIKey: NKEJENKSPAJOJC-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 99.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.62
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
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]phenoxy]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]phenoxy]methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate (CID 90269707) is methyl 5-[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenoxy]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]phenoxy]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]phenoxy]methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate is COC(=O)c1cc2cc(COc3cc(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]phenoxy]methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?

The InChIKey is NKEJENKSPAJOJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F3N5O4/c1-19-4-7-24(15-27(19)43-18-20-12-23-14-26(30(41)42-3)37-28(23)35-16-20)36-29(40)21-5-6-22(25(13-21)31(32,33)34)17-39-10-8-38(2)9-11-39/h4-7,12-16H,8-11,17-18H2,1-3H3,(H,35,37)(H,36,40).

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

methyl 5-[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenoxy]methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 595.62 g/mol, XLogP of 5.26, 8 rotatable bonds, 2 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]phenoxy]methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 90269707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).