4-(2,3-difluorophenyl)-5-[5-[4-(4,4-dimethylpiperazin-4-ium-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole;[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]boronic acid

C44H36BF4N8O4+ — CID 158004243

IUPAC4-(2,3-difluorophenyl)-5-[5-[4-(4,4-dimethylpiperazin-4-ium-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole;[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]boronic acid
SMILESC[N+]1(C)CCN(c2ccc(-c3cnc4[nH]cc(-c5oncc5-c5cccc(F)c5F)c4c3)cc2)CC1.OB(O)c1cnc2[nH]cc(-c3oncc3-c3cccc(F)c3F)c2c1
InChIInChI=1S/C28H26F2N5O.C16H10BF2N3O3/c1-35(2)12-10-34(11-13-35)20-8-6-18(7-9-20)19-14-22-23(16-32-28(22)31-15-19)27-24(17-33-36-27)21-4-3-5-25(29)26(21)30;18-13-3-1-2-9(14(13)19)12-7-22-25-15(12)11-6-21-16-10(11)4-8(5-20-16)17(23)24/h3-9,14-17H,10-13H2,1-2H3,(H,31,32);1-7,23-24H,(H,20,21)/q+1;
InChIKeyFECCGVOMAFFHIZ-UHFFFAOYSA-N
MW827.63 g/mol
LogP7.57
Rot. Bonds7

About 4-(2,3-difluorophenyl)-5-[5-[4-(4,4-dimethylpiperazin-4-ium-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole;[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]boronic acid

4-(2,3-difluorophenyl)-5-[5-[4-(4,4-dimethylpiperazin-4-ium-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole;[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]boronic acid (PubChem CID 158004243) has the molecular formula C44H36BF4N8O4+ and a molecular weight of 827.63 g/mol. Its IUPAC name is 4-(2,3-difluorophenyl)-5-[5-[4-(4,4-dimethylpiperazin-4-ium-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole;[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]boronic acid.

Molecular Properties

Compound Name4-(2,3-difluorophenyl)-5-[5-[4-(4,4-dimethylpiperazin-4-ium-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole;[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]boronic acid
PubChem CID158004243
Molecular FormulaC44H36BF4N8O4+
Molecular Weight827.63 g/mol
Exact Mass827.29
IUPAC Name4-(2,3-difluorophenyl)-5-[5-[4-(4,4-dimethylpiperazin-4-ium-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole;[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]boronic acid
SMILESC[N+]1(C)CCN(c2ccc(-c3cnc4[nH]cc(-c5oncc5-c5cccc(F)c5F)c4c3)cc2)CC1.OB(O)c1cnc2[nH]cc(-c3oncc3-c3cccc(F)c3F)c2c1
InChIInChI=1S/C28H26F2N5O.C16H10BF2N3O3/c1-35(2)12-10-34(11-13-35)20-8-6-18(7-9-20)19-14-22-23(16-32-28(22)31-15-19)27-24(17-33-36-27)21-4-3-5-25(29)26(21)30;18-13-3-1-2-9(14(13)19)12-7-22-25-15(12)11-6-21-16-10(11)4-8(5-20-16)17(23)24/h3-9,14-17H,10-13H2,1-2H3,(H,31,32);1-7,23-24H,(H,20,21)/q+1;
InChIKeyFECCGVOMAFFHIZ-UHFFFAOYSA-N
XLogP7.57
TPSA153.12 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.63
LogP ≤ 57.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 4-(2,3-difluorophenyl)-5-[5-[4-(4,4-dimethylpiperazin-4-ium-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole;[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]boronic acid with MolForge

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Related Compounds

3-[4-(2,3-Difluorophenyl)-1,2-Oxazol-5-Yl]-5-(Pyridin-4-Yl)-1h-Pyrrolo[2,3-B]pyridine
CID 135566739
4-[2-(4-fluorophenyl)-3-(3-pyridylmethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-isoxazole
CID 86267503
[5-(3,5-dimethylisoxazol-4-yl)-2-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(3-pyridyl)methanone
CID 86267504
(3-amino-2,6-difluorophenyl)-[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 68749376
4-(2,3-difluorophenyl)-5-[5-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole
CID 71050735
[3-[4-(2,3-Difluorophenyl)-1,2-oxazol-5-yl]-5-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridin-1-yl] methanesulfonate
CID 87733404
4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylcyclohexan-1-amine
CID 135430165
4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylcyclohex-3-en-1-amine
CID 135436688
4-{3-[4-(2,3-difluoro-phenyl)-isoxazol-5-yl]-1H-pyrrolo [2,3-b]pyridin-5-yl}-cyclohex-3-enylamine
CID 135440363
3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-N,N-dimethyl-1H-pyrrolo[2,3-b]pyridin-6-amine
CID 135448179
Benzyl-(4-{3-[4-(2,3-difluoro-phenyl)-isoxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl}-cyclohex-3-enyl)-amine
CID 135454941
4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline
CID 135457879

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-difluorophenyl)-5-[5-[4-(4,4-dimethylpiperazin-4-ium-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole;[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]boronic acid?
The IUPAC name of 4-(2,3-difluorophenyl)-5-[5-[4-(4,4-dimethylpiperazin-4-ium-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole;[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]boronic acid (CID 158004243) is 4-(2,3-difluorophenyl)-5-[5-[4-(4,4-dimethylpiperazin-4-ium-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole;[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]boronic acid.
What is the SMILES notation for 4-(2,3-difluorophenyl)-5-[5-[4-(4,4-dimethylpiperazin-4-ium-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole;[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]boronic acid?
The canonical SMILES for 4-(2,3-difluorophenyl)-5-[5-[4-(4,4-dimethylpiperazin-4-ium-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole;[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]boronic acid is C[N+]1(C)CCN(c2ccc(-c3cnc4[nH]cc(-c5oncc5-c5cccc(F)c5F)c4c3)cc2)CC1.OB(O)c1cnc2[nH]cc(-c3oncc3-c3cccc(F)c3F)c2c1.
What is the InChIKey of 4-(2,3-difluorophenyl)-5-[5-[4-(4,4-dimethylpiperazin-4-ium-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole;[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]boronic acid?
The InChIKey is FECCGVOMAFFHIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F2N5O.C16H10BF2N3O3/c1-35(2)12-10-34(11-13-35)20-8-6-18(7-9-20)19-14-22-23(16-32-28(22)31-15-19)27-24(17-33-36-27)21-4-3-5-25(29)26(21)30;18-13-3-1-2-9(14(13)19)12-7-22-25-15(12)11-6-21-16-10(11)4-8(5-20-16)17(23)24/h3-9,14-17H,10-13H2,1-2H3,(H,31,32);1-7,23-24H,(H,20,21)/q+1;.
What are the key properties of 4-(2,3-difluorophenyl)-5-[5-[4-(4,4-dimethylpiperazin-4-ium-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole;[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]boronic acid?
4-(2,3-difluorophenyl)-5-[5-[4-(4,4-dimethylpiperazin-4-ium-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole;[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]boronic acid has a molecular weight of 827.63 g/mol, XLogP of 7.57, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-difluorophenyl)-5-[5-[4-(4,4-dimethylpiperazin-4-ium-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole;[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]boronic acid is sourced from PubChem (CID 158004243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).