2-(2,3-difluorophenyl)-5-[[3-fluoro-4-(4-thiophen-2-ylphenyl)phenyl]methyl]-3H-imidazo[4,5-c]pyridin-5-ium

C29H19F3N3S+ — CID 90979766

IUPAC2-(2,3-difluorophenyl)-5-[[3-fluoro-4-(4-thiophen-2-ylphenyl)phenyl]methyl]-3H-imidazo[4,5-c]pyridin-5-ium
SMILESFc1cc(C[n+]2ccc3nc(-c4cccc(F)c4F)[nH]c3c2)ccc1-c1ccc(-c2cccs2)cc1
InChIInChI=1S/C29H18F3N3S/c30-23-4-1-3-22(28(23)32)29-33-25-12-13-35(17-26(25)34-29)16-18-6-11-21(24(31)15-18)19-7-9-20(10-8-19)27-5-2-14-36-27/h1-15,17H,16H2/p+1
InChIKeyPUDCKPREZDTMFD-UHFFFAOYSA-O
MW498.55 g/mol
LogP7.38
Rot. Bonds5

About 2-(2,3-difluorophenyl)-5-[[3-fluoro-4-(4-thiophen-2-ylphenyl)phenyl]methyl]-3H-imidazo[4,5-c]pyridin-5-ium

2-(2,3-difluorophenyl)-5-[[3-fluoro-4-(4-thiophen-2-ylphenyl)phenyl]methyl]-3H-imidazo[4,5-c]pyridin-5-ium (PubChem CID 90979766) has the molecular formula C29H19F3N3S+ and a molecular weight of 498.55 g/mol. Its IUPAC name is 2-(2,3-difluorophenyl)-5-[[3-fluoro-4-(4-thiophen-2-ylphenyl)phenyl]methyl]-3H-imidazo[4,5-c]pyridin-5-ium.

Molecular Properties

Compound Name2-(2,3-difluorophenyl)-5-[[3-fluoro-4-(4-thiophen-2-ylphenyl)phenyl]methyl]-3H-imidazo[4,5-c]pyridin-5-ium
PubChem CID90979766
Molecular FormulaC29H19F3N3S+
Molecular Weight498.55 g/mol
Exact Mass498.12
IUPAC Name2-(2,3-difluorophenyl)-5-[[3-fluoro-4-(4-thiophen-2-ylphenyl)phenyl]methyl]-3H-imidazo[4,5-c]pyridin-5-ium
SMILESFc1cc(C[n+]2ccc3nc(-c4cccc(F)c4F)[nH]c3c2)ccc1-c1ccc(-c2cccs2)cc1
InChIInChI=1S/C29H18F3N3S/c30-23-4-1-3-22(28(23)32)29-33-25-12-13-35(17-26(25)34-29)16-18-6-11-21(24(31)15-18)19-7-9-20(10-8-19)27-5-2-14-36-27/h1-15,17H,16H2/p+1
InChIKeyPUDCKPREZDTMFD-UHFFFAOYSA-O
XLogP7.38
TPSA32.56 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.55
LogP ≤ 57.38
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

6-(thiophen-3-yl)-5H-pyrrolo[2,3-b]pyrazine
CID 6538803
12-(5-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile
CID 44546167
N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]thiophene-2-sulfonamide
CID 57344794
2-thiophen-2-yl-3H-imidazo[4,5-c]quinoline
CID 10705898
6-(thiophen-2-yl)-5H-pyrrolo[2,3-b]pyrazine
CID 6538802
N-(4-(6-(trifluoromethyl)-3H-imidazo[4,5-b]pyridin-2-ylamino)phenethyl)thieno[3,2-d]pyrimidin-4-amine
CID 46883180
(S)-N-((1H-benzo[d]imidazol-2-yl)methyl)-N-(4-(aminomethyl)thiophen-3-yl)-5,6,7,8-tetrahydroquinolin-8-amine
CID 53320547
4-(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
CID 137661231
N-[4-(4-ethylpiperazin-1-yl)phenyl]-7-(1H-indol-6-yl)thieno[3,2-d]pyrimidin-2-amine
CID 164627693
N-benzyl-6-methyl-2-thiophen-2-ylimidazo[1,2-a]pyridin-3-amine
CID 808829
(3R)-1,1-Dibutyl-3-(4-phenyl-1H-imidazol-2-yl)-1,2,3,4-tetrahydro[1]benzothieno[2,3-c] pyridine
CID 9803491
2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(4-thiophen-3-ylphenyl)methyl]purine-2,6-diamine
CID 9804366

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-difluorophenyl)-5-[[3-fluoro-4-(4-thiophen-2-ylphenyl)phenyl]methyl]-3H-imidazo[4,5-c]pyridin-5-ium?
The IUPAC name of 2-(2,3-difluorophenyl)-5-[[3-fluoro-4-(4-thiophen-2-ylphenyl)phenyl]methyl]-3H-imidazo[4,5-c]pyridin-5-ium (CID 90979766) is 2-(2,3-difluorophenyl)-5-[[3-fluoro-4-(4-thiophen-2-ylphenyl)phenyl]methyl]-3H-imidazo[4,5-c]pyridin-5-ium.
What is the SMILES notation for 2-(2,3-difluorophenyl)-5-[[3-fluoro-4-(4-thiophen-2-ylphenyl)phenyl]methyl]-3H-imidazo[4,5-c]pyridin-5-ium?
The canonical SMILES for 2-(2,3-difluorophenyl)-5-[[3-fluoro-4-(4-thiophen-2-ylphenyl)phenyl]methyl]-3H-imidazo[4,5-c]pyridin-5-ium is Fc1cc(C[n+]2ccc3nc(-c4cccc(F)c4F)[nH]c3c2)ccc1-c1ccc(-c2cccs2)cc1.
What is the InChIKey of 2-(2,3-difluorophenyl)-5-[[3-fluoro-4-(4-thiophen-2-ylphenyl)phenyl]methyl]-3H-imidazo[4,5-c]pyridin-5-ium?
The InChIKey is PUDCKPREZDTMFD-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H18F3N3S/c30-23-4-1-3-22(28(23)32)29-33-25-12-13-35(17-26(25)34-29)16-18-6-11-21(24(31)15-18)19-7-9-20(10-8-19)27-5-2-14-36-27/h1-15,17H,16H2/p+1.
What are the key properties of 2-(2,3-difluorophenyl)-5-[[3-fluoro-4-(4-thiophen-2-ylphenyl)phenyl]methyl]-3H-imidazo[4,5-c]pyridin-5-ium?
2-(2,3-difluorophenyl)-5-[[3-fluoro-4-(4-thiophen-2-ylphenyl)phenyl]methyl]-3H-imidazo[4,5-c]pyridin-5-ium has a molecular weight of 498.55 g/mol, XLogP of 7.38, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-difluorophenyl)-5-[[3-fluoro-4-(4-thiophen-2-ylphenyl)phenyl]methyl]-3H-imidazo[4,5-c]pyridin-5-ium is sourced from PubChem (CID 90979766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).