methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[fluoro(dipyridin-2-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoate

C31H24FN5O3 — CID 126689207

IUPACmethyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[fluoro(dipyridin-2-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cn(C(F)(c3ccccn3)c3ccccn3)c3cc(-c4c(C)noc4C)cnc23)cc1
InChIInChI=1S/C31H24FN5O3/c1-19-28(20(2)40-36-19)23-16-25-29(35-17-23)24(21-10-12-22(13-11-21)30(38)39-3)18-37(25)31(32,26-8-4-6-14-33-26)27-9-5-7-15-34-27/h4-18H,1-3H3
InChIKeyRJRWGOYKTJZTNL-UHFFFAOYSA-N
MW533.56 g/mol
LogP6.27
Rot. Bonds6

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

methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[fluoro(dipyridin-2-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoate (PubChem CID 126689207) has the molecular formula C31H24FN5O3 and a molecular weight of 533.56 g/mol. Its IUPAC name is methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[fluoro(dipyridin-2-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[fluoro(dipyridin-2-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoate
PubChem CID126689207
Molecular FormulaC31H24FN5O3
Molecular Weight533.56 g/mol
Exact Mass533.19
IUPAC Namemethyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[fluoro(dipyridin-2-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cn(C(F)(c3ccccn3)c3ccccn3)c3cc(-c4c(C)noc4C)cnc23)cc1
InChIInChI=1S/C31H24FN5O3/c1-19-28(20(2)40-36-19)23-16-25-29(35-17-23)24(21-10-12-22(13-11-21)30(38)39-3)18-37(25)31(32,26-8-4-6-14-33-26)27-9-5-7-15-34-27/h4-18H,1-3H3
InChIKeyRJRWGOYKTJZTNL-UHFFFAOYSA-N
XLogP6.27
TPSA95.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.56
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[fluoro(dipyridin-2-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoate?
The IUPAC name of methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[fluoro(dipyridin-2-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoate (CID 126689207) is methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[fluoro(dipyridin-2-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoate.
What is the SMILES notation for methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[fluoro(dipyridin-2-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoate?
The canonical SMILES for methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[fluoro(dipyridin-2-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoate is COC(=O)c1ccc(-c2cn(C(F)(c3ccccn3)c3ccccn3)c3cc(-c4c(C)noc4C)cnc23)cc1.
What is the InChIKey of methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[fluoro(dipyridin-2-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoate?
The InChIKey is RJRWGOYKTJZTNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24FN5O3/c1-19-28(20(2)40-36-19)23-16-25-29(35-17-23)24(21-10-12-22(13-11-21)30(38)39-3)18-37(25)31(32,26-8-4-6-14-33-26)27-9-5-7-15-34-27/h4-18H,1-3H3.
What are the key properties of methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[fluoro(dipyridin-2-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoate?
methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[fluoro(dipyridin-2-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoate has a molecular weight of 533.56 g/mol, XLogP of 6.27, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[fluoro(dipyridin-2-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoate is sourced from PubChem (CID 126689207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).