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

C30H27F3N6O3 — CID 76900996

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

methyl 5-[[2-methyl-5-[[4-[(4-methylimidazol-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 76900996) has the molecular formula C30H27F3N6O3 and a molecular weight of 576.58 g/mol. Its IUPAC name is methyl 5-[[2-methyl-5-[[4-[(4-methylimidazol-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[2-methyl-5-[[4-[(4-methylimidazol-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• PubChem CID: 76900996
• Molecular Formula: C30H27F3N6O3
• Molecular Weight: 576.58 g/mol
• Exact Mass: 576.21
• IUPAC Name: methyl 5-[[2-methyl-5-[[4-[(4-methylimidazol-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• SMILES: COC(=O)c1cc2cc(NCc3cc(NC(=O)c4ccc(Cn5cnc(C)c5)c(C(F)(F)F)c4)ccc3C)cnc2[nH]1
• InChI: InChI=1S/C30H27F3N6O3/c1-17-4-7-23(9-22(17)12-34-24-8-21-11-26(29(41)42-3)38-27(21)35-13-24)37-28(40)19-5-6-20(25(10-19)30(31,32)33)15-39-14-18(2)36-16-39/h4-11,13-14,16,34H,12,15H2,1-3H3,(H,35,38)(H,37,40)
• InChIKey: YUEZOIAAYIIOEC-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 113.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.58
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl 5-[[2-methyl-5-[[4-[(4-methylimidazol-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate (CID 76900996) is methyl 5-[[2-methyl-5-[[4-[(4-methylimidazol-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate.

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

The canonical SMILES for methyl 5-[[2-methyl-5-[[4-[(4-methylimidazol-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate is COC(=O)c1cc2cc(NCc3cc(NC(=O)c4ccc(Cn5cnc(C)c5)c(C(F)(F)F)c4)ccc3C)cnc2[nH]1.

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

The InChIKey is YUEZOIAAYIIOEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F3N6O3/c1-17-4-7-23(9-22(17)12-34-24-8-21-11-26(29(41)42-3)38-27(21)35-13-24)37-28(40)19-5-6-20(25(10-19)30(31,32)33)15-39-14-18(2)36-16-39/h4-11,13-14,16,34H,12,15H2,1-3H3,(H,35,38)(H,37,40).

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

methyl 5-[[2-methyl-5-[[4-[(4-methylimidazol-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 576.58 g/mol, XLogP of 6.09, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[2-methyl-5-[[4-[(4-methylimidazol-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 76900996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).