methyl 4-[(1S)-1-[[1-methyl-3-[3-(trifluoromethyl)anilino]pyrrolo[2,3-b]pyridine-2-carbonyl]amino]ethyl]benzoate

C26H23F3N4O3 — CID 167092816

About methyl 4-[(1S)-1-[[1-methyl-3-[3-(trifluoromethyl)anilino]pyrrolo[2,3-b]pyridine-2-carbonyl]amino]ethyl]benzoate

methyl 4-[(1S)-1-[[1-methyl-3-[3-(trifluoromethyl)anilino]pyrrolo[2,3-b]pyridine-2-carbonyl]amino]ethyl]benzoate (PubChem CID 167092816) has the molecular formula C26H23F3N4O3 and a molecular weight of 496.49 g/mol. Its IUPAC name is methyl 4-[(1S)-1-[[1-methyl-3-[3-(trifluoromethyl)anilino]pyrrolo[2,3-b]pyridine-2-carbonyl]amino]ethyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(1S)-1-[[1-methyl-3-[3-(trifluoromethyl)anilino]pyrrolo[2,3-b]pyridine-2-carbonyl]amino]ethyl]benzoate
• PubChem CID: 167092816
• Molecular Formula: C26H23F3N4O3
• Molecular Weight: 496.49 g/mol
• Exact Mass: 496.17
• IUPAC Name: methyl 4-[(1S)-1-[[1-methyl-3-[3-(trifluoromethyl)anilino]pyrrolo[2,3-b]pyridine-2-carbonyl]amino]ethyl]benzoate
• SMILES: COC(=O)c1ccc([C@H](C)NC(=O)c2c(Nc3cccc(C(F)(F)F)c3)c3cccnc3n2C)cc1
• InChI: InChI=1S/C26H23F3N4O3/c1-15(16-9-11-17(12-10-16)25(35)36-3)31-24(34)22-21(20-8-5-13-30-23(20)33(22)2)32-19-7-4-6-18(14-19)26(27,28)29/h4-15,32H,1-3H3,(H,31,34)/t15-/m0/s1
• InChIKey: QOJZIDPNEPQYTK-HNNXBMFYSA-N
• XLogP: 5.61
• TPSA: 85.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.49
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1S)-1-[[1-methyl-3-[3-(trifluoromethyl)anilino]pyrrolo[2,3-b]pyridine-2-carbonyl]amino]ethyl]benzoate?

The IUPAC name of methyl 4-[(1S)-1-[[1-methyl-3-[3-(trifluoromethyl)anilino]pyrrolo[2,3-b]pyridine-2-carbonyl]amino]ethyl]benzoate (CID 167092816) is methyl 4-[(1S)-1-[[1-methyl-3-[3-(trifluoromethyl)anilino]pyrrolo[2,3-b]pyridine-2-carbonyl]amino]ethyl]benzoate.

What is the SMILES notation for methyl 4-[(1S)-1-[[1-methyl-3-[3-(trifluoromethyl)anilino]pyrrolo[2,3-b]pyridine-2-carbonyl]amino]ethyl]benzoate?

The canonical SMILES for methyl 4-[(1S)-1-[[1-methyl-3-[3-(trifluoromethyl)anilino]pyrrolo[2,3-b]pyridine-2-carbonyl]amino]ethyl]benzoate is COC(=O)c1ccc([C@H](C)NC(=O)c2c(Nc3cccc(C(F)(F)F)c3)c3cccnc3n2C)cc1.

What is the InChIKey of methyl 4-[(1S)-1-[[1-methyl-3-[3-(trifluoromethyl)anilino]pyrrolo[2,3-b]pyridine-2-carbonyl]amino]ethyl]benzoate?

The InChIKey is QOJZIDPNEPQYTK-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H23F3N4O3/c1-15(16-9-11-17(12-10-16)25(35)36-3)31-24(34)22-21(20-8-5-13-30-23(20)33(22)2)32-19-7-4-6-18(14-19)26(27,28)29/h4-15,32H,1-3H3,(H,31,34)/t15-/m0/s1.

What are the key properties of methyl 4-[(1S)-1-[[1-methyl-3-[3-(trifluoromethyl)anilino]pyrrolo[2,3-b]pyridine-2-carbonyl]amino]ethyl]benzoate?

methyl 4-[(1S)-1-[[1-methyl-3-[3-(trifluoromethyl)anilino]pyrrolo[2,3-b]pyridine-2-carbonyl]amino]ethyl]benzoate has a molecular weight of 496.49 g/mol, XLogP of 5.61, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(1S)-1-[[1-methyl-3-[3-(trifluoromethyl)anilino]pyrrolo[2,3-b]pyridine-2-carbonyl]amino]ethyl]benzoate is sourced from PubChem (CID 167092816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).