6-oxo-N-(3-phenoxyphenyl)-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide

C27H18F3N3O4 — CID 58016367

IUPAC6-oxo-N-(3-phenoxyphenyl)-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
SMILESO=C(Nc1cccc(Oc2ccccc2)c1)c1cc2ccc(=O)n(-c3ccc(OC(F)(F)F)cc3)c2[nH]1
InChIInChI=1S/C27H18F3N3O4/c28-27(29,30)37-21-12-10-19(11-13-21)33-24(34)14-9-17-15-23(32-25(17)33)26(35)31-18-5-4-8-22(16-18)36-20-6-2-1-3-7-20/h1-16,32H,(H,31,35)
InChIKeySKDYIMRDUJSJIU-UHFFFAOYSA-N
MW505.45 g/mol
LogP6.26
Rot. Bonds6

About 6-oxo-N-(3-phenoxyphenyl)-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide

6-oxo-N-(3-phenoxyphenyl)-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide (PubChem CID 58016367) has the molecular formula C27H18F3N3O4 and a molecular weight of 505.45 g/mol. Its IUPAC name is 6-oxo-N-(3-phenoxyphenyl)-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-oxo-N-(3-phenoxyphenyl)-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
PubChem CID58016367
Molecular FormulaC27H18F3N3O4
Molecular Weight505.45 g/mol
Exact Mass505.12
IUPAC Name6-oxo-N-(3-phenoxyphenyl)-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
SMILESO=C(Nc1cccc(Oc2ccccc2)c1)c1cc2ccc(=O)n(-c3ccc(OC(F)(F)F)cc3)c2[nH]1
InChIInChI=1S/C27H18F3N3O4/c28-27(29,30)37-21-12-10-19(11-13-21)33-24(34)14-9-17-15-23(32-25(17)33)26(35)31-18-5-4-8-22(16-18)36-20-6-2-1-3-7-20/h1-16,32H,(H,31,35)
InChIKeySKDYIMRDUJSJIU-UHFFFAOYSA-N
XLogP6.26
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.45
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-oxo-N-(3-phenoxyphenyl)-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 6-oxo-N-(3-phenoxyphenyl)-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide (CID 58016367) is 6-oxo-N-(3-phenoxyphenyl)-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 6-oxo-N-(3-phenoxyphenyl)-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 6-oxo-N-(3-phenoxyphenyl)-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide is O=C(Nc1cccc(Oc2ccccc2)c1)c1cc2ccc(=O)n(-c3ccc(OC(F)(F)F)cc3)c2[nH]1.
What is the InChIKey of 6-oxo-N-(3-phenoxyphenyl)-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
The InChIKey is SKDYIMRDUJSJIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18F3N3O4/c28-27(29,30)37-21-12-10-19(11-13-21)33-24(34)14-9-17-15-23(32-25(17)33)26(35)31-18-5-4-8-22(16-18)36-20-6-2-1-3-7-20/h1-16,32H,(H,31,35).
What are the key properties of 6-oxo-N-(3-phenoxyphenyl)-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
6-oxo-N-(3-phenoxyphenyl)-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide has a molecular weight of 505.45 g/mol, XLogP of 6.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-N-(3-phenoxyphenyl)-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 58016367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).