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

C30H26F3N5O3 — CID 90269702

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

methyl 5-[2-[4-methyl-3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 90269702) has the molecular formula C30H26F3N5O3 and a molecular weight of 561.56 g/mol. Its IUPAC name is methyl 5-[2-[4-methyl-3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[2-[4-methyl-3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• PubChem CID: 90269702
• Molecular Formula: C30H26F3N5O3
• Molecular Weight: 561.56 g/mol
• Exact Mass: 561.20
• IUPAC Name: methyl 5-[2-[4-methyl-3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• SMILES: COC(=O)c1cc2cc(CCc3ccc(C)c(NC(=O)c4cc(-n5cnc(C)c5)cc(C(F)(F)F)c4)c3)cnc2[nH]1
• InChI: InChI=1S/C30H26F3N5O3/c1-17-4-5-19(6-7-20-8-21-12-26(29(40)41-3)36-27(21)34-14-20)9-25(17)37-28(39)22-10-23(30(31,32)33)13-24(11-22)38-15-18(2)35-16-38/h4-5,8-16H,6-7H2,1-3H3,(H,34,36)(H,37,39)
• InChIKey: FICUIEDCYJPOOP-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 101.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.56
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of methyl 5-[2-[4-methyl-3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate (CID 90269702) is methyl 5-[2-[4-methyl-3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate.

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

The canonical SMILES for methyl 5-[2-[4-methyl-3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate is COC(=O)c1cc2cc(CCc3ccc(C)c(NC(=O)c4cc(-n5cnc(C)c5)cc(C(F)(F)F)c4)c3)cnc2[nH]1.

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

The InChIKey is FICUIEDCYJPOOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F3N5O3/c1-17-4-5-19(6-7-20-8-21-12-26(29(40)41-3)36-27(21)34-14-20)9-25(17)37-28(39)22-10-23(30(31,32)33)13-24(11-22)38-15-18(2)35-16-38/h4-5,8-16H,6-7H2,1-3H3,(H,34,36)(H,37,39).

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

methyl 5-[2-[4-methyl-3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 561.56 g/mol, XLogP of 6.21, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[2-[4-methyl-3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 90269702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).