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

C32H34F3N5O3 — CID 90269568

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

methyl 5-[2-[3-[[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]methyl]phenyl]ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 90269568) has the molecular formula C32H34F3N5O3 and a molecular weight of 593.65 g/mol. Its IUPAC name is methyl 5-[2-[3-[[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]methyl]phenyl]ethyl]-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]methyl]phenyl]ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• PubChem CID: 90269568
• Molecular Formula: C32H34F3N5O3
• Molecular Weight: 593.65 g/mol
• Exact Mass: 593.26
• IUPAC Name: methyl 5-[2-[3-[[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]methyl]phenyl]ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• SMILES: COC(=O)c1cc2cc(CCc3cccc(CNC(=O)c4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)c3)cnc2[nH]1
• InChI: InChI=1S/C32H34F3N5O3/c1-39-10-12-40(13-11-39)20-25-9-8-24(16-27(25)32(33,34)35)30(41)37-19-22-5-3-4-21(14-22)6-7-23-15-26-17-28(31(42)43-2)38-29(26)36-18-23/h3-5,8-9,14-18H,6-7,10-13,19-20H2,1-2H3,(H,36,38)(H,37,41)
• InChIKey: FWKXMTBNCNHYDP-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 90.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.65
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-[3-[[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]methyl]phenyl]ethyl]-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]methyl]phenyl]ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate (CID 90269568) is methyl 5-[2-[3-[[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]methyl]phenyl]ethyl]-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]methyl]phenyl]ethyl]-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]methyl]phenyl]ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate is COC(=O)c1cc2cc(CCc3cccc(CNC(=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]methyl]phenyl]ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?

The InChIKey is FWKXMTBNCNHYDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F3N5O3/c1-39-10-12-40(13-11-39)20-25-9-8-24(16-27(25)32(33,34)35)30(41)37-19-22-5-3-4-21(14-22)6-7-23-15-26-17-28(31(42)43-2)38-29(26)36-18-23/h3-5,8-9,14-18H,6-7,10-13,19-20H2,1-2H3,(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]methyl]phenyl]ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?

methyl 5-[2-[3-[[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]methyl]phenyl]ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 593.65 g/mol, XLogP of 4.83, 9 rotatable bonds, 2 hydrogen bond donors, and 6 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]methyl]phenyl]ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 90269568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).