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

C26H23F3N4O3 — CID 76903457

IUPACmethyl 5-[[2-methyl-5-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1cc2cc(NCc3cc(NC(=O)c4ccc(C)c(C(F)(F)F)c4)ccc3C)cnc2[nH]1
InChIInChI=1S/C26H23F3N4O3/c1-14-5-7-19(32-24(34)16-6-4-15(2)21(10-16)26(27,28)29)9-18(14)12-30-20-8-17-11-22(25(35)36-3)33-23(17)31-13-20/h4-11,13,30H,12H2,1-3H3,(H,31,33)(H,32,34)
InChIKeyJTRZIHVDZUAZRZ-UHFFFAOYSA-N
MW496.49 g/mol
LogP5.85
Rot. Bonds6

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

methyl 5-[[2-methyl-5-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 76903457) has the molecular formula C26H23F3N4O3 and a molecular weight of 496.49 g/mol. Its IUPAC name is methyl 5-[[2-methyl-5-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[2-methyl-5-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID76903457
Molecular FormulaC26H23F3N4O3
Molecular Weight496.49 g/mol
Exact Mass496.17
IUPAC Namemethyl 5-[[2-methyl-5-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1cc2cc(NCc3cc(NC(=O)c4ccc(C)c(C(F)(F)F)c4)ccc3C)cnc2[nH]1
InChIInChI=1S/C26H23F3N4O3/c1-14-5-7-19(32-24(34)16-6-4-15(2)21(10-16)26(27,28)29)9-18(14)12-30-20-8-17-11-22(25(35)36-3)33-23(17)31-13-20/h4-11,13,30H,12H2,1-3H3,(H,31,33)(H,32,34)
InChIKeyJTRZIHVDZUAZRZ-UHFFFAOYSA-N
XLogP5.85
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.49
LogP ≤ 55.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[2-methyl-5-[[4-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-methyl-3-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate (CID 76903457) is methyl 5-[[2-methyl-5-[[4-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-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-methyl-3-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate is COC(=O)c1cc2cc(NCc3cc(NC(=O)c4ccc(C)c(C(F)(F)F)c4)ccc3C)cnc2[nH]1.
What is the InChIKey of methyl 5-[[2-methyl-5-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is JTRZIHVDZUAZRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N4O3/c1-14-5-7-19(32-24(34)16-6-4-15(2)21(10-16)26(27,28)29)9-18(14)12-30-20-8-17-11-22(25(35)36-3)33-23(17)31-13-20/h4-11,13,30H,12H2,1-3H3,(H,31,33)(H,32,34).
What are the key properties of methyl 5-[[2-methyl-5-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
methyl 5-[[2-methyl-5-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 496.49 g/mol, XLogP of 5.85, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[2-methyl-5-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 76903457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).