5-[[2-(2-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-6-ium-6-yl]methyl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]-1,2-oxazole

C24H15F5N3O+ — CID 74403738

IUPAC5-[[2-(2-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-6-ium-6-yl]methyl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]-1,2-oxazole
SMILESFc1ccc(-c2cc(C[n+]3ccc4cc(-c5ccccc5F)[nH]c4c3)on2)c(C(F)(F)F)c1
InChIInChI=1S/C24H14F5N3O/c25-15-5-6-17(19(10-15)24(27,28)29)22-11-16(33-31-22)12-32-8-7-14-9-21(30-23(14)13-32)18-3-1-2-4-20(18)26/h1-11,13H,12H2/p+1
InChIKeySSKUIKSRMIHXJM-UHFFFAOYSA-O
MW456.39 g/mol
LogP6.12
Rot. Bonds4

About 5-[[2-(2-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-6-ium-6-yl]methyl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]-1,2-oxazole

5-[[2-(2-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-6-ium-6-yl]methyl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]-1,2-oxazole (PubChem CID 74403738) has the molecular formula C24H15F5N3O+ and a molecular weight of 456.39 g/mol. Its IUPAC name is 5-[[2-(2-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-6-ium-6-yl]methyl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]-1,2-oxazole.

Molecular Properties

Compound Name5-[[2-(2-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-6-ium-6-yl]methyl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]-1,2-oxazole
PubChem CID74403738
Molecular FormulaC24H15F5N3O+
Molecular Weight456.39 g/mol
Exact Mass456.11
IUPAC Name5-[[2-(2-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-6-ium-6-yl]methyl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]-1,2-oxazole
SMILESFc1ccc(-c2cc(C[n+]3ccc4cc(-c5ccccc5F)[nH]c4c3)on2)c(C(F)(F)F)c1
InChIInChI=1S/C24H14F5N3O/c25-15-5-6-17(19(10-15)24(27,28)29)22-11-16(33-31-22)12-32-8-7-14-9-21(30-23(14)13-32)18-3-1-2-4-20(18)26/h1-11,13H,12H2/p+1
InChIKeySSKUIKSRMIHXJM-UHFFFAOYSA-O
XLogP6.12
TPSA45.70 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.39
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

5-[[2-(2-fluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium-5-yl]methyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]-1,2-oxazole
CID 91516640
3-(4-chlorophenyl)-5-[[2-(2-fluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium-5-yl]methyl]-1,2-oxazole
CID 91071568
[3-[4-fluoro-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methanol
CID 69398584
5-[[2-(2-fluorophenyl)pyrrolo[2,3-c]pyridin-6-yl]methyl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]-1,2-oxazole
CID 25189716
3-(4-chloro-2-fluorophenyl)-5-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium-5-yl]methyl]-1,2-oxazole
CID 91432388
5-(chloromethyl)-3-[2-(trifluoromethyl)phenyl]-1,2-oxazole
CID 14674320
3-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-6-(2-fluorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-3-ium
CID 123340196
5-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-3-[4-pyridin-4-yl-2-(trifluoromethyl)phenyl]-1,2-oxazole
CID 90732359
3-(4-chloro-3-fluorophenyl)-5-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium-5-yl]methyl]-1,2-oxazole
CID 90843169
5-[[3-[2,4-bis(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methyl]-N-[(2-fluorophenyl)methyl]-3H-imidazo[4,5-d]pyridazin-5-ium-7-amine
CID 90727148
5-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium-5-yl]methyl]-3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazole
CID 86576032
2-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methylpyridine
CID 178100947

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(2-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-6-ium-6-yl]methyl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]-1,2-oxazole?
The IUPAC name of 5-[[2-(2-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-6-ium-6-yl]methyl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]-1,2-oxazole (CID 74403738) is 5-[[2-(2-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-6-ium-6-yl]methyl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]-1,2-oxazole.
What is the SMILES notation for 5-[[2-(2-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-6-ium-6-yl]methyl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]-1,2-oxazole?
The canonical SMILES for 5-[[2-(2-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-6-ium-6-yl]methyl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]-1,2-oxazole is Fc1ccc(-c2cc(C[n+]3ccc4cc(-c5ccccc5F)[nH]c4c3)on2)c(C(F)(F)F)c1.
What is the InChIKey of 5-[[2-(2-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-6-ium-6-yl]methyl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]-1,2-oxazole?
The InChIKey is SSKUIKSRMIHXJM-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H14F5N3O/c25-15-5-6-17(19(10-15)24(27,28)29)22-11-16(33-31-22)12-32-8-7-14-9-21(30-23(14)13-32)18-3-1-2-4-20(18)26/h1-11,13H,12H2/p+1.
What are the key properties of 5-[[2-(2-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-6-ium-6-yl]methyl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]-1,2-oxazole?
5-[[2-(2-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-6-ium-6-yl]methyl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]-1,2-oxazole has a molecular weight of 456.39 g/mol, XLogP of 6.12, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(2-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-6-ium-6-yl]methyl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]-1,2-oxazole is sourced from PubChem (CID 74403738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).