2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1,1-dipyridin-2-ylethyl)pyrrolo[3,2-b]pyridin-3-yl]benzonitrile

C31H24N6O — CID 160895065

IUPAC2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1,1-dipyridin-2-ylethyl)pyrrolo[3,2-b]pyridin-3-yl]benzonitrile
SMILESCc1noc(C)c1-c1cnc2c(-c3ccccc3C#N)cn(C(C)(c3ccccn3)c3ccccn3)c2c1
InChIInChI=1S/C31H24N6O/c1-20-29(21(2)38-36-20)23-16-26-30(35-18-23)25(24-11-5-4-10-22(24)17-32)19-37(26)31(3,27-12-6-8-14-33-27)28-13-7-9-15-34-28/h4-16,18-19H,1-3H3
InChIKeySOTNDTIPYWBHQJ-UHFFFAOYSA-N
MW496.57 g/mol
LogP6.45
Rot. Bonds5

About 2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1,1-dipyridin-2-ylethyl)pyrrolo[3,2-b]pyridin-3-yl]benzonitrile

2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1,1-dipyridin-2-ylethyl)pyrrolo[3,2-b]pyridin-3-yl]benzonitrile (PubChem CID 160895065) has the molecular formula C31H24N6O and a molecular weight of 496.57 g/mol. Its IUPAC name is 2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1,1-dipyridin-2-ylethyl)pyrrolo[3,2-b]pyridin-3-yl]benzonitrile.

Molecular Properties

Compound Name2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1,1-dipyridin-2-ylethyl)pyrrolo[3,2-b]pyridin-3-yl]benzonitrile
PubChem CID160895065
Molecular FormulaC31H24N6O
Molecular Weight496.57 g/mol
Exact Mass496.20
IUPAC Name2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1,1-dipyridin-2-ylethyl)pyrrolo[3,2-b]pyridin-3-yl]benzonitrile
SMILESCc1noc(C)c1-c1cnc2c(-c3ccccc3C#N)cn(C(C)(c3ccccn3)c3ccccn3)c2c1
InChIInChI=1S/C31H24N6O/c1-20-29(21(2)38-36-20)23-16-26-30(35-18-23)25(24-11-5-4-10-22(24)17-32)19-37(26)31(3,27-12-6-8-14-33-27)28-13-7-9-15-34-28/h4-16,18-19H,1-3H3
InChIKeySOTNDTIPYWBHQJ-UHFFFAOYSA-N
XLogP6.45
TPSA93.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.57
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[1-(1,1-dipyridin-2-ylethyl)-3-(2-ethynylphenyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
CID 159007785
6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[phenyl(pyridin-2-yl)methyl]pyrrolo[3,2-b]pyridine-3-carbonitrile
CID 118059784
3,5-dimethyl-4-[3-methyl-1-(1-pyridin-2-ylethyl)pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole;ethane
CID 142558064
3,5-dimethyl-4-[3-methyl-1-[phenyl(pyridin-2-yl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole
CID 123241057
3,5-dimethyl-4-[3-(1-methylpyrazol-4-yl)-1-[(1R)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole
CID 118059912
4-[3-[1-(2,2-difluoropropyl)pyrazol-4-yl]-1-(pyridin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
CID 130278052
4-chloro-3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylpropyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid
CID 159289434
3,5-dimethyl-4-[3-(1-methylpyrazol-4-yl)-1-[(S)-phenyl(pyridin-2-yl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole
CID 118059512
4-[3-iodo-1-[phenyl(pyridin-2-yl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
CID 90448939
tert-butyl 6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(4-methoxycarbonylphenyl)pyrrolo[3,2-b]pyridine-1-carboxylate
CID 126689175
4-[1-[(S)-cyclopropyl(pyridin-2-yl)methyl]-3-iodopyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
CID 118060030
ethyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]benzoate
CID 118059725

Frequently Asked Questions

What is the IUPAC name of 2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1,1-dipyridin-2-ylethyl)pyrrolo[3,2-b]pyridin-3-yl]benzonitrile?
The IUPAC name of 2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1,1-dipyridin-2-ylethyl)pyrrolo[3,2-b]pyridin-3-yl]benzonitrile (CID 160895065) is 2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1,1-dipyridin-2-ylethyl)pyrrolo[3,2-b]pyridin-3-yl]benzonitrile.
What is the SMILES notation for 2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1,1-dipyridin-2-ylethyl)pyrrolo[3,2-b]pyridin-3-yl]benzonitrile?
The canonical SMILES for 2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1,1-dipyridin-2-ylethyl)pyrrolo[3,2-b]pyridin-3-yl]benzonitrile is Cc1noc(C)c1-c1cnc2c(-c3ccccc3C#N)cn(C(C)(c3ccccn3)c3ccccn3)c2c1.
What is the InChIKey of 2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1,1-dipyridin-2-ylethyl)pyrrolo[3,2-b]pyridin-3-yl]benzonitrile?
The InChIKey is SOTNDTIPYWBHQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24N6O/c1-20-29(21(2)38-36-20)23-16-26-30(35-18-23)25(24-11-5-4-10-22(24)17-32)19-37(26)31(3,27-12-6-8-14-33-27)28-13-7-9-15-34-28/h4-16,18-19H,1-3H3.
What are the key properties of 2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1,1-dipyridin-2-ylethyl)pyrrolo[3,2-b]pyridin-3-yl]benzonitrile?
2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1,1-dipyridin-2-ylethyl)pyrrolo[3,2-b]pyridin-3-yl]benzonitrile has a molecular weight of 496.57 g/mol, XLogP of 6.45, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1,1-dipyridin-2-ylethyl)pyrrolo[3,2-b]pyridin-3-yl]benzonitrile is sourced from PubChem (CID 160895065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).