3-(4-chlorophenyl)-5-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium-5-yl]methyl]-1,2-oxazole

C22H14ClF2N4O+ — CID 91030422

IUPAC3-(4-chlorophenyl)-5-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium-5-yl]methyl]-1,2-oxazole
SMILESFc1cccc(-c2nc3cc[n+](Cc4cc(-c5ccc(Cl)cc5)no4)cc3[nH]2)c1F
InChIInChI=1S/C22H13ClF2N4O/c23-14-6-4-13(5-7-14)19-10-15(30-28-19)11-29-9-8-18-20(12-29)27-22(26-18)16-2-1-3-17(24)21(16)25/h1-10,12H,11H2/p+1
InChIKeyNHBDOFACNWSCQU-UHFFFAOYSA-O
MW423.83 g/mol
LogP5.15
Rot. Bonds4

About 3-(4-chlorophenyl)-5-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium-5-yl]methyl]-1,2-oxazole

3-(4-chlorophenyl)-5-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium-5-yl]methyl]-1,2-oxazole (PubChem CID 91030422) has the molecular formula C22H14ClF2N4O+ and a molecular weight of 423.83 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium-5-yl]methyl]-1,2-oxazole.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium-5-yl]methyl]-1,2-oxazole
PubChem CID91030422
Molecular FormulaC22H14ClF2N4O+
Molecular Weight423.83 g/mol
Exact Mass423.08
IUPAC Name3-(4-chlorophenyl)-5-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium-5-yl]methyl]-1,2-oxazole
SMILESFc1cccc(-c2nc3cc[n+](Cc4cc(-c5ccc(Cl)cc5)no4)cc3[nH]2)c1F
InChIInChI=1S/C22H13ClF2N4O/c23-14-6-4-13(5-7-14)19-10-15(30-28-19)11-29-9-8-18-20(12-29)27-22(26-18)16-2-1-3-17(24)21(16)25/h1-10,12H,11H2/p+1
InChIKeyNHBDOFACNWSCQU-UHFFFAOYSA-O
XLogP5.15
TPSA58.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.83
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methylisoxazol-5-yl)-1H-imidazo[4,5-c]quinoline
CID 135417207
5-(8-chloro-3H-imidazo[4,5-c]quinolin-2-yl)-3-methyl-1,2-oxazole
CID 135457984
3-[2,4-Bis(trifluoromethyl)phenyl]-5-[[2-(2-fluorophenyl)imidazo[4,5-c]pyridin-5-yl]methyl]-1,2-oxazole
CID 11670647
(4-(6-Chloro-7-(4-((5-methylisoxazol-3-yl)methyl)piperazin-1-yl)-3Himidazo[4,5-b]pyridin-2-yl)phenyl)methanamine
CID 25151778
3-(4-Chlorophenyl)-5-[[2-(2-fluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole
CID 25204930
3-[[4-[6-chloro-2-[3-(4-methylpiperazin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]piperazin-1-yl]methyl]-5-methyl-1,2-oxazole
CID 71455744
3-methyl-5-(6,7,8,9-tetrahydro-3H-imidazo[4,5-c]quinolin-2-yl)-1,2-oxazole
CID 135456681
5-(7-fluoro-3H-imidazo[4,5-c]quinolin-2-yl)-3-methyl-1,2-oxazole
CID 135461696
5-(8-fluoro-3H-imidazo[4,5-c]quinolin-2-yl)-3-methyl-1,2-oxazole
CID 135463647
3-(2-chloro-6-fluorophenyl)-5-(1-methyl-2-(piperidin-4-yl)-1H-imidazol-5-yl)isoxazole
CID 44580173
3-(2-chloro-6-fluorophenyl)-5-(1-ethyl-2-(piperidin-4-yl)-1H-imidazol-5-yl)isoxazole
CID 44580174
3-(2-chloro-6-fluorophenyl)-5-(2-(4-fluoropiperidin-4-yl)-1-methyl-1H-imidazol-5-yl)isoxazole
CID 44580175

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium-5-yl]methyl]-1,2-oxazole?
The IUPAC name of 3-(4-chlorophenyl)-5-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium-5-yl]methyl]-1,2-oxazole (CID 91030422) is 3-(4-chlorophenyl)-5-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium-5-yl]methyl]-1,2-oxazole.
What is the SMILES notation for 3-(4-chlorophenyl)-5-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium-5-yl]methyl]-1,2-oxazole?
The canonical SMILES for 3-(4-chlorophenyl)-5-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium-5-yl]methyl]-1,2-oxazole is Fc1cccc(-c2nc3cc[n+](Cc4cc(-c5ccc(Cl)cc5)no4)cc3[nH]2)c1F.
What is the InChIKey of 3-(4-chlorophenyl)-5-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium-5-yl]methyl]-1,2-oxazole?
The InChIKey is NHBDOFACNWSCQU-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H13ClF2N4O/c23-14-6-4-13(5-7-14)19-10-15(30-28-19)11-29-9-8-18-20(12-29)27-22(26-18)16-2-1-3-17(24)21(16)25/h1-10,12H,11H2/p+1.
What are the key properties of 3-(4-chlorophenyl)-5-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium-5-yl]methyl]-1,2-oxazole?
3-(4-chlorophenyl)-5-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium-5-yl]methyl]-1,2-oxazole has a molecular weight of 423.83 g/mol, XLogP of 5.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium-5-yl]methyl]-1,2-oxazole is sourced from PubChem (CID 91030422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).