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

C28H24N6O — CID 118059512

IUPAC3,5-dimethyl-4-[3-(1-methylpyrazol-4-yl)-1-[(S)-phenyl(pyridin-2-yl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole
SMILESCc1noc(C)c1-c1cnc2c(-c3cnn(C)c3)cn([C@@H](c3ccccc3)c3ccccn3)c2c1
InChIInChI=1S/C28H24N6O/c1-18-26(19(2)35-32-18)21-13-25-27(30-14-21)23(22-15-31-33(3)16-22)17-34(25)28(20-9-5-4-6-10-20)24-11-7-8-12-29-24/h4-17,28H,1-3H3/t28-/m0/s1
InChIKeyXAHWPIHSMDZJLN-NDEPHWFRSA-N
MW460.54 g/mol
LogP5.74
Rot. Bonds5

About 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

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 (PubChem CID 118059512) has the molecular formula C28H24N6O and a molecular weight of 460.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3,5-dimethyl-4-[3-(1-methylpyrazol-4-yl)-1-[(S)-phenyl(pyridin-2-yl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole
PubChem CID118059512
Molecular FormulaC28H24N6O
Molecular Weight460.54 g/mol
Exact Mass460.20
IUPAC Name3,5-dimethyl-4-[3-(1-methylpyrazol-4-yl)-1-[(S)-phenyl(pyridin-2-yl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole
SMILESCc1noc(C)c1-c1cnc2c(-c3cnn(C)c3)cn([C@@H](c3ccccc3)c3ccccn3)c2c1
InChIInChI=1S/C28H24N6O/c1-18-26(19(2)35-32-18)21-13-25-27(30-14-21)23(22-15-31-33(3)16-22)17-34(25)28(20-9-5-4-6-10-20)24-11-7-8-12-29-24/h4-17,28H,1-3H3/t28-/m0/s1
InChIKeyXAHWPIHSMDZJLN-NDEPHWFRSA-N
XLogP5.74
TPSA74.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.54
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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
3,5-dimethyl-4-[3-methyl-1-[phenyl(pyridin-2-yl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole
CID 123241057
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
4-[3-[1-(2,2-difluoropropyl)pyrazol-4-yl]-1-[(1R)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
CID 130278116
3,5-dimethyl-4-[3-(1-methylpyrazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]-2-(trifluoromethyl)pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole
CID 155194890
3,5-dimethyl-4-[3-methyl-1-(1-pyridin-2-ylethyl)pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole;ethane
CID 142558064
4-[3-iodo-1-[phenyl(pyridin-2-yl)methyl]pyrazolo[4,3-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
CID 118937122
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
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
4-[3-(2-methoxypyrimidin-5-yl)-1-[phenyl(pyridin-2-yl)methyl]indol-6-yl]-3,5-dimethyl-1,2-oxazole
CID 118059434
2-cyclopropyl-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-pyridin-2-ylethyl)pyrrolo[3,2-b]pyridin-3-yl]benzenesulfonamide
CID 170305570

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1noc(C)c1-c1cnc2c(-c3cnn(C)c3)cn([C@@H](c3ccccc3)c3ccccn3)c2c1.
What is the InChIKey of 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?
The InChIKey is XAHWPIHSMDZJLN-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H24N6O/c1-18-26(19(2)35-32-18)21-13-25-27(30-14-21)23(22-15-31-33(3)16-22)17-34(25)28(20-9-5-4-6-10-20)24-11-7-8-12-29-24/h4-17,28H,1-3H3/t28-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 460.54 g/mol, XLogP of 5.74, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118059512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).