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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Related Compounds

6-[3-(trifluoromethyl)phenyl]-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-3H-pyrrolo[3,2-b]pyridin-2-one
CID 159946622
1-[(6-methoxypyridazin-3-yl)methyl]-6-[3-(trifluoromethyl)phenyl]-3H-pyrrolo[3,2-b]pyridin-2-one
CID 158654741
1-(oxan-2-ylmethyl)-6-[3-(trifluoromethyl)phenyl]-3H-pyrrolo[3,2-b]pyridin-2-one
CID 158230572
1-[[3-(trifluoromethyl)phenyl]methyl]-3H-indol-2-one
CID 141283536
6-(4-fluoro-2-methoxyphenyl)-1-[(3-fluorophenyl)methyl]-3H-pyrrolo[3,2-b]pyridin-2-one
CID 153047463
3-[[(1R,9R)-6-oxo-5-[3-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]benzonitrile
CID 162805668
3-[[3-[(3-cyanophenyl)methyl]-2,4-dioxoimidazolidin-1-yl]methyl]benzonitrile
CID 141236514
4-[3-[3-(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 10496132
3-(8-ethyl-7-oxo-2,8,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaen-13-yl)benzonitrile
CID 142469604
3-[[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methyl]benzonitrile
CID 56684754
3-[[4-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile
CID 154694474
1-[(3,5-dimethoxyphenyl)methyl]-6-[3-(trifluoromethyl)phenyl]-2,3-dihydroimidazo[4,5-b]pyridine
CID 152646605

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).