3-[[2-oxo-6-[3-(trifluoromethyl)phenyl]-3H-pyrrolo[3,2-b]pyridin-1-yl]methyl]benzonitrile

C22H14F3N3O — CID 160953977

IUPAC3-[[2-oxo-6-[3-(trifluoromethyl)phenyl]-3H-pyrrolo[3,2-b]pyridin-1-yl]methyl]benzonitrile
SMILESN#Cc1cccc(CN2C(=O)Cc3ncc(-c4cccc(C(F)(F)F)c4)cc32)c1
InChIInChI=1S/C22H14F3N3O/c23-22(24,25)18-6-2-5-16(8-18)17-9-20-19(27-12-17)10-21(29)28(20)13-15-4-1-3-14(7-15)11-26/h1-9,12H,10,13H2
InChIKeySWDCKCUWUZXAQW-UHFFFAOYSA-N
MW393.37 g/mol
LogP4.73
Rot. Bonds3

About 3-[[2-oxo-6-[3-(trifluoromethyl)phenyl]-3H-pyrrolo[3,2-b]pyridin-1-yl]methyl]benzonitrile

3-[[2-oxo-6-[3-(trifluoromethyl)phenyl]-3H-pyrrolo[3,2-b]pyridin-1-yl]methyl]benzonitrile (PubChem CID 160953977) has the molecular formula C22H14F3N3O and a molecular weight of 393.37 g/mol. Its IUPAC name is 3-[[2-oxo-6-[3-(trifluoromethyl)phenyl]-3H-pyrrolo[3,2-b]pyridin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[2-oxo-6-[3-(trifluoromethyl)phenyl]-3H-pyrrolo[3,2-b]pyridin-1-yl]methyl]benzonitrile
PubChem CID160953977
Molecular FormulaC22H14F3N3O
Molecular Weight393.37 g/mol
Exact Mass393.11
IUPAC Name3-[[2-oxo-6-[3-(trifluoromethyl)phenyl]-3H-pyrrolo[3,2-b]pyridin-1-yl]methyl]benzonitrile
SMILESN#Cc1cccc(CN2C(=O)Cc3ncc(-c4cccc(C(F)(F)F)c4)cc32)c1
InChIInChI=1S/C22H14F3N3O/c23-22(24,25)18-6-2-5-16(8-18)17-9-20-19(27-12-17)10-21(29)28(20)13-15-4-1-3-14(7-15)11-26/h1-9,12H,10,13H2
InChIKeySWDCKCUWUZXAQW-UHFFFAOYSA-N
XLogP4.73
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.37
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-oxo-6-[3-(trifluoromethyl)phenyl]-3H-pyrrolo[3,2-b]pyridin-1-yl]methyl]benzonitrile?
The IUPAC name of 3-[[2-oxo-6-[3-(trifluoromethyl)phenyl]-3H-pyrrolo[3,2-b]pyridin-1-yl]methyl]benzonitrile (CID 160953977) is 3-[[2-oxo-6-[3-(trifluoromethyl)phenyl]-3H-pyrrolo[3,2-b]pyridin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[2-oxo-6-[3-(trifluoromethyl)phenyl]-3H-pyrrolo[3,2-b]pyridin-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[2-oxo-6-[3-(trifluoromethyl)phenyl]-3H-pyrrolo[3,2-b]pyridin-1-yl]methyl]benzonitrile is N#Cc1cccc(CN2C(=O)Cc3ncc(-c4cccc(C(F)(F)F)c4)cc32)c1.
What is the InChIKey of 3-[[2-oxo-6-[3-(trifluoromethyl)phenyl]-3H-pyrrolo[3,2-b]pyridin-1-yl]methyl]benzonitrile?
The InChIKey is SWDCKCUWUZXAQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F3N3O/c23-22(24,25)18-6-2-5-16(8-18)17-9-20-19(27-12-17)10-21(29)28(20)13-15-4-1-3-14(7-15)11-26/h1-9,12H,10,13H2.
What are the key properties of 3-[[2-oxo-6-[3-(trifluoromethyl)phenyl]-3H-pyrrolo[3,2-b]pyridin-1-yl]methyl]benzonitrile?
3-[[2-oxo-6-[3-(trifluoromethyl)phenyl]-3H-pyrrolo[3,2-b]pyridin-1-yl]methyl]benzonitrile has a molecular weight of 393.37 g/mol, XLogP of 4.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-oxo-6-[3-(trifluoromethyl)phenyl]-3H-pyrrolo[3,2-b]pyridin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 160953977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).