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

C25H21F3N4O3 — CID 76903081

IUPACmethyl 5-[[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1cc2cc(NCc3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)cnc2[nH]1
InChIInChI=1S/C25H21F3N4O3/c1-14-6-7-19(31-23(33)15-4-3-5-18(8-15)25(26,27)28)10-17(14)12-29-20-9-16-11-21(24(34)35-2)32-22(16)30-13-20/h3-11,13,29H,12H2,1-2H3,(H,30,32)(H,31,33)
InChIKeyQERVGYYPIGRNLQ-UHFFFAOYSA-N
MW482.46 g/mol
LogP5.54
Rot. Bonds6

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

methyl 5-[[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 76903081) has the molecular formula C25H21F3N4O3 and a molecular weight of 482.46 g/mol. Its IUPAC name is methyl 5-[[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID76903081
Molecular FormulaC25H21F3N4O3
Molecular Weight482.46 g/mol
Exact Mass482.16
IUPAC Namemethyl 5-[[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1cc2cc(NCc3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)cnc2[nH]1
InChIInChI=1S/C25H21F3N4O3/c1-14-6-7-19(31-23(33)15-4-3-5-18(8-15)25(26,27)28)10-17(14)12-29-20-9-16-11-21(24(34)35-2)32-22(16)30-13-20/h3-11,13,29H,12H2,1-2H3,(H,30,32)(H,31,33)
InChIKeyQERVGYYPIGRNLQ-UHFFFAOYSA-N
XLogP5.54
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.46
LogP ≤ 55.54
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-[[3-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 5-[[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate (CID 76903081) is methyl 5-[[2-methyl-5-[[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-[[3-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-[[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate is COC(=O)c1cc2cc(NCc3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)cnc2[nH]1.
What is the InChIKey of methyl 5-[[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is QERVGYYPIGRNLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N4O3/c1-14-6-7-19(31-23(33)15-4-3-5-18(8-15)25(26,27)28)10-17(14)12-29-20-9-16-11-21(24(34)35-2)32-22(16)30-13-20/h3-11,13,29H,12H2,1-2H3,(H,30,32)(H,31,33).
What are the key properties of methyl 5-[[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
methyl 5-[[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 482.46 g/mol, XLogP of 5.54, 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-[[3-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 76903081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).