3,5-dimethyl-4-[3-methyl-1-[phenyl(pyridin-2-yl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole

C25H22N4O — CID 123241057

IUPAC3,5-dimethyl-4-[3-methyl-1-[phenyl(pyridin-2-yl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole
SMILESCc1noc(C)c1-c1cnc2c(C)cn(C(c3ccccc3)c3ccccn3)c2c1
InChIInChI=1S/C25H22N4O/c1-16-15-29(25(19-9-5-4-6-10-19)21-11-7-8-12-26-21)22-13-20(14-27-24(16)22)23-17(2)28-30-18(23)3/h4-15,25H,1-3H3
InChIKeyXYLNDLBKRQXHMD-UHFFFAOYSA-N
MW394.48 g/mol
LogP5.65
Rot. Bonds4

About 3,5-dimethyl-4-[3-methyl-1-[phenyl(pyridin-2-yl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole

3,5-dimethyl-4-[3-methyl-1-[phenyl(pyridin-2-yl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole (PubChem CID 123241057) has the molecular formula C25H22N4O and a molecular weight of 394.48 g/mol. Its IUPAC name is 3,5-dimethyl-4-[3-methyl-1-[phenyl(pyridin-2-yl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole.

Molecular Properties

Compound Name3,5-dimethyl-4-[3-methyl-1-[phenyl(pyridin-2-yl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole
PubChem CID123241057
Molecular FormulaC25H22N4O
Molecular Weight394.48 g/mol
Exact Mass394.18
IUPAC Name3,5-dimethyl-4-[3-methyl-1-[phenyl(pyridin-2-yl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole
SMILESCc1noc(C)c1-c1cnc2c(C)cn(C(c3ccccc3)c3ccccn3)c2c1
InChIInChI=1S/C25H22N4O/c1-16-15-29(25(19-9-5-4-6-10-19)21-11-7-8-12-26-21)22-13-20(14-27-24(16)22)23-17(2)28-30-18(23)3/h4-15,25H,1-3H3
InChIKeyXYLNDLBKRQXHMD-UHFFFAOYSA-N
XLogP5.65
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.48
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[phenyl(pyridin-2-yl)methyl]pyrrolo[3,2-b]pyridine-3-carbonitrile
CID 118059784
4-[3-iodo-1-[phenyl(pyridin-2-yl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
CID 90448939
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-(1-methylpyrazol-4-yl)-1-[(S)-phenyl(pyridin-2-yl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole
CID 118059512
4-[1-[4H-azepin-7-yl(pyridin-2-yl)methyl]-3-methylpyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
CID 166966561
4-[3-iodo-1-[phenyl(pyridin-2-yl)methyl]pyrazolo[4,3-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
CID 118937122
4-[3-(2-methoxypyrimidin-5-yl)-1-[phenyl(pyridin-2-yl)methyl]indol-6-yl]-3,5-dimethyl-1,2-oxazole
CID 118059434
4-[1-[(S)-cyclopropyl(pyridin-2-yl)methyl]-3-iodopyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
CID 118060030
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-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
4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]-2-fluorobenzoic acid
CID 118059817
2-chloro-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid
CID 118060012

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[3-methyl-1-[phenyl(pyridin-2-yl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole?
The IUPAC name of 3,5-dimethyl-4-[3-methyl-1-[phenyl(pyridin-2-yl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole (CID 123241057) is 3,5-dimethyl-4-[3-methyl-1-[phenyl(pyridin-2-yl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole.
What is the SMILES notation for 3,5-dimethyl-4-[3-methyl-1-[phenyl(pyridin-2-yl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole?
The canonical SMILES for 3,5-dimethyl-4-[3-methyl-1-[phenyl(pyridin-2-yl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole is Cc1noc(C)c1-c1cnc2c(C)cn(C(c3ccccc3)c3ccccn3)c2c1.
What is the InChIKey of 3,5-dimethyl-4-[3-methyl-1-[phenyl(pyridin-2-yl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole?
The InChIKey is XYLNDLBKRQXHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O/c1-16-15-29(25(19-9-5-4-6-10-19)21-11-7-8-12-26-21)22-13-20(14-27-24(16)22)23-17(2)28-30-18(23)3/h4-15,25H,1-3H3.
What are the key properties of 3,5-dimethyl-4-[3-methyl-1-[phenyl(pyridin-2-yl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole?
3,5-dimethyl-4-[3-methyl-1-[phenyl(pyridin-2-yl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole has a molecular weight of 394.48 g/mol, XLogP of 5.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[3-methyl-1-[phenyl(pyridin-2-yl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole is sourced from PubChem (CID 123241057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).