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

C27H18F3N3O3 — CID 58016662

IUPAC6-oxo-N-(3-phenoxyphenyl)-7-[4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
SMILESO=C(Nc1cccc(Oc2ccccc2)c1)c1cc2ccc(=O)n(-c3ccc(C(F)(F)F)cc3)c2[nH]1
InChIInChI=1S/C27H18F3N3O3/c28-27(29,30)18-10-12-20(13-11-18)33-24(34)14-9-17-15-23(32-25(17)33)26(35)31-19-5-4-8-22(16-19)36-21-6-2-1-3-7-21/h1-16,32H,(H,31,35)
InChIKeyDZTTUUIMXGKDCR-UHFFFAOYSA-N
MW489.45 g/mol
LogP6.38
Rot. Bonds5

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

6-oxo-N-(3-phenoxyphenyl)-7-[4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide (PubChem CID 58016662) has the molecular formula C27H18F3N3O3 and a molecular weight of 489.45 g/mol. Its IUPAC name is 6-oxo-N-(3-phenoxyphenyl)-7-[4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-oxo-N-(3-phenoxyphenyl)-7-[4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
PubChem CID58016662
Molecular FormulaC27H18F3N3O3
Molecular Weight489.45 g/mol
Exact Mass489.13
IUPAC Name6-oxo-N-(3-phenoxyphenyl)-7-[4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
SMILESO=C(Nc1cccc(Oc2ccccc2)c1)c1cc2ccc(=O)n(-c3ccc(C(F)(F)F)cc3)c2[nH]1
InChIInChI=1S/C27H18F3N3O3/c28-27(29,30)18-10-12-20(13-11-18)33-24(34)14-9-17-15-23(32-25(17)33)26(35)31-19-5-4-8-22(16-19)36-21-6-2-1-3-7-21/h1-16,32H,(H,31,35)
InChIKeyDZTTUUIMXGKDCR-UHFFFAOYSA-N
XLogP6.38
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.45
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-oxo-N-(3-phenoxyphenyl)-7-[4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 6-oxo-N-(3-phenoxyphenyl)-7-[4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide (CID 58016662) is 6-oxo-N-(3-phenoxyphenyl)-7-[4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 6-oxo-N-(3-phenoxyphenyl)-7-[4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 6-oxo-N-(3-phenoxyphenyl)-7-[4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide is O=C(Nc1cccc(Oc2ccccc2)c1)c1cc2ccc(=O)n(-c3ccc(C(F)(F)F)cc3)c2[nH]1.
What is the InChIKey of 6-oxo-N-(3-phenoxyphenyl)-7-[4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
The InChIKey is DZTTUUIMXGKDCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18F3N3O3/c28-27(29,30)18-10-12-20(13-11-18)33-24(34)14-9-17-15-23(32-25(17)33)26(35)31-19-5-4-8-22(16-19)36-21-6-2-1-3-7-21/h1-16,32H,(H,31,35).
What are the key properties of 6-oxo-N-(3-phenoxyphenyl)-7-[4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
6-oxo-N-(3-phenoxyphenyl)-7-[4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide has a molecular weight of 489.45 g/mol, XLogP of 6.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-N-(3-phenoxyphenyl)-7-[4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 58016662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).