3-chloro-5-fluoro-4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]-N'-pyridin-4-ylbenzenecarboximidamide;3-fluoro-4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]-N'-pyridin-4-ylbenzenecarboximidamide;5-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]furan-3-carboximidamide;4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]-N'-pyridin-4-ylbenzenecarboximidamide;2-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]-1,3-thiazole-4-carboximidamide;5-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]thiophene-3-carboximidamide

C104H101ClF2N28OS2+6 — CID 159767921

About 3-chloro-5-fluoro-4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]-N'-pyridin-4-ylbenzenecarboximidamide;3-fluoro-4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]-N'-pyridin-4-ylbenzenecarboximidamide;5-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]furan-3-carboximidamide;4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]-N'-pyridin-4-ylbenzenecarboximidamide;2-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]-1,3-thiazole-4-carboximidamide;5-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]thiophene-3-carboximidamide

3-chloro-5-fluoro-4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]-N'-pyridin-4-ylbenzenecarboximidamide;3-fluoro-4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]-N'-pyridin-4-ylbenzenecarboximidamide;5-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]furan-3-carboximidamide;4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]-N'-pyridin-4-ylbenzenecarboximidamide;2-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]-1,3-thiazole-4-carboximidamide;5-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]thiophene-3-carboximidamide (PubChem CID 159767921) has the molecular formula C104H101ClF2N28OS2+6 and a molecular weight of 1896.73 g/mol. Its IUPAC name is 3-chloro-5-fluoro-4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]-N'-pyridin-4-ylbenzenecarboximidamide;3-fluoro-4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]-N'-pyridin-4-ylbenzenecarboximidamide;5-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]furan-3-carboximidamide;4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]-N'-pyridin-4-ylbenzenecarboximidamide;2-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]-1,3-thiazole-4-carboximidamide;5-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]thiophene-3-carboximidamide.

Molecular Properties

• Compound Name: 3-chloro-5-fluoro-4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]-N'-pyridin-4-ylbenzenecarboximidamide;3-fluoro-4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]-N'-pyridin-4-ylbenzenecarboximidamide;5-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]furan-3-carboximidamide;4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]-N'-pyridin-4-ylbenzenecarboximidamide;2-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]-1,3-thiazole-4-carboximidamide;5-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]thiophene-3-carboximidamide
• PubChem CID: 159767921
• Molecular Formula: C104H101ClF2N28OS2+6
• Molecular Weight: 1896.73 g/mol
• Exact Mass: 1894.78
• IUPAC Name: 3-chloro-5-fluoro-4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]-N'-pyridin-4-ylbenzenecarboximidamide;3-fluoro-4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]-N'-pyridin-4-ylbenzenecarboximidamide;5-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]furan-3-carboximidamide;4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]-N'-pyridin-4-ylbenzenecarboximidamide;2-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]-1,3-thiazole-4-carboximidamide;5-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]thiophene-3-carboximidamide
• SMILES: C[n+]1cccc2c1ccn2Cc1c(F)cc(/C(N)=N/c2ccncc2)cc1Cl.C[n+]1cccc2c1ccn2Cc1ccc(/C(N)=N/c2ccncc2)cc1.C[n+]1cccc2c1ccn2Cc1ccc(/C(N)=N/c2ccncc2)cc1F.[H]/N=C(\N)c1coc(Cn2ccc3c2ccc[n+]3C)c1.[H]/N=C(\N)c1csc(Cn2ccc3c2ccc[n+]3C)c1.[H]/N=C(\N)c1csc(Cn2ccc3c2ccc[n+]3C)n1
• InChI: InChI=1S/C21H18ClFN5.C21H19FN5.C21H20N5.C14H15N4O.C14H15N4S.C13H14N5S/c1-27-9-2-3-20-19(27)6-10-28(20)13-16-17(22)11-14(12-18(16)23)21(24)26-15-4-7-25-8-5-15;1-26-11-2-3-20-19(26)8-12-27(20)14-16-5-4-15(13-18(16)22)21(23)25-17-6-9-24-10-7-17;1-25-13-2-3-20-19(25)10-14-26(20)15-16-4-6-17(7-5-16)21(22)24-18-8-11-23-12-9-18;2*1-17-5-2-3-13-12(17)4-6-18(13)8-11-7-10(9-19-11)14(15)16;1-17-5-2-3-11-10(17)4-6-18(11)7-12-16-9(8-19-12)13(14)15/h2-12H,13H2,1H3,(H2,24,25,26);2-13H,14H2,1H3,(H2,23,24,25);2-14H,15H2,1H3,(H2,22,23,24);2*2-7,9H,8H2,1H3,(H3,15,16);2-6,8H,7H2,1H3,(H3,14,15)/q6*+1
• InChIKey: ZPPPFDMALSSAFB-UHFFFAOYSA-N
• XLogP: 14.28
• TPSA: 382.31 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 19
• Rotatable Bonds: 21
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1896.73
LogP ≤ 5	14.28
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-fluoro-4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]-N'-pyridin-4-ylbenzenecarboximidamide;3-fluoro-4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]-N'-pyridin-4-ylbenzenecarboximidamide;5-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]furan-3-carboximidamide;4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]-N'-pyridin-4-ylbenzenecarboximidamide;2-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]-1,3-thiazole-4-carboximidamide;5-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]thiophene-3-carboximidamide?

The IUPAC name of 3-chloro-5-fluoro-4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]-N'-pyridin-4-ylbenzenecarboximidamide;3-fluoro-4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]-N'-pyridin-4-ylbenzenecarboximidamide;5-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]furan-3-carboximidamide;4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]-N'-pyridin-4-ylbenzenecarboximidamide;2-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]-1,3-thiazole-4-carboximidamide;5-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]thiophene-3-carboximidamide (CID 159767921) is 3-chloro-5-fluoro-4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]-N'-pyridin-4-ylbenzenecarboximidamide;3-fluoro-4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]-N'-pyridin-4-ylbenzenecarboximidamide;5-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]furan-3-carboximidamide;4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]-N'-pyridin-4-ylbenzenecarboximidamide;2-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]-1,3-thiazole-4-carboximidamide;5-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]thiophene-3-carboximidamide.

What is the SMILES notation for 3-chloro-5-fluoro-4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]-N'-pyridin-4-ylbenzenecarboximidamide;3-fluoro-4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]-N'-pyridin-4-ylbenzenecarboximidamide;5-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]furan-3-carboximidamide;4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]-N'-pyridin-4-ylbenzenecarboximidamide;2-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]-1,3-thiazole-4-carboximidamide;5-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]thiophene-3-carboximidamide?

The canonical SMILES for 3-chloro-5-fluoro-4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]-N'-pyridin-4-ylbenzenecarboximidamide;3-fluoro-4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]-N'-pyridin-4-ylbenzenecarboximidamide;5-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]furan-3-carboximidamide;4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]-N'-pyridin-4-ylbenzenecarboximidamide;2-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]-1,3-thiazole-4-carboximidamide;5-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]thiophene-3-carboximidamide is C[n+]1cccc2c1ccn2Cc1c(F)cc(/C(N)=N/c2ccncc2)cc1Cl.C[n+]1cccc2c1ccn2Cc1ccc(/C(N)=N/c2ccncc2)cc1.C[n+]1cccc2c1ccn2Cc1ccc(/C(N)=N/c2ccncc2)cc1F.[H]/N=C(\N)c1coc(Cn2ccc3c2ccc[n+]3C)c1.[H]/N=C(\N)c1csc(Cn2ccc3c2ccc[n+]3C)c1.[H]/N=C(\N)c1csc(Cn2ccc3c2ccc[n+]3C)n1.

What is the InChIKey of 3-chloro-5-fluoro-4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]-N'-pyridin-4-ylbenzenecarboximidamide;3-fluoro-4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]-N'-pyridin-4-ylbenzenecarboximidamide;5-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]furan-3-carboximidamide;4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]-N'-pyridin-4-ylbenzenecarboximidamide;2-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]-1,3-thiazole-4-carboximidamide;5-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]thiophene-3-carboximidamide?

The InChIKey is ZPPPFDMALSSAFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN5.C21H19FN5.C21H20N5.C14H15N4O.C14H15N4S.C13H14N5S/c1-27-9-2-3-20-19(27)6-10-28(20)13-16-17(22)11-14(12-18(16)23)21(24)26-15-4-7-25-8-5-15;1-26-11-2-3-20-19(26)8-12-27(20)14-16-5-4-15(13-18(16)22)21(23)25-17-6-9-24-10-7-17;1-25-13-2-3-20-19(25)10-14-26(20)15-16-4-6-17(7-5-16)21(22)24-18-8-11-23-12-9-18;2*1-17-5-2-3-13-12(17)4-6-18(13)8-11-7-10(9-19-11)14(15)16;1-17-5-2-3-11-10(17)4-6-18(11)7-12-16-9(8-19-12)13(14)15/h2-12H,13H2,1H3,(H2,24,25,26);2-13H,14H2,1H3,(H2,23,24,25);2-14H,15H2,1H3,(H2,22,23,24);2*2-7,9H,8H2,1H3,(H3,15,16);2-6,8H,7H2,1H3,(H3,14,15)/q6*+1.

What are the key properties of 3-chloro-5-fluoro-4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]-N'-pyridin-4-ylbenzenecarboximidamide;3-fluoro-4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]-N'-pyridin-4-ylbenzenecarboximidamide;5-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]furan-3-carboximidamide;4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]-N'-pyridin-4-ylbenzenecarboximidamide;2-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]-1,3-thiazole-4-carboximidamide;5-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]thiophene-3-carboximidamide?

3-chloro-5-fluoro-4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]-N'-pyridin-4-ylbenzenecarboximidamide;3-fluoro-4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]-N'-pyridin-4-ylbenzenecarboximidamide;5-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]furan-3-carboximidamide;4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]-N'-pyridin-4-ylbenzenecarboximidamide;2-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]-1,3-thiazole-4-carboximidamide;5-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]thiophene-3-carboximidamide has a molecular weight of 1896.73 g/mol, XLogP of 14.28, 21 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-5-fluoro-4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]-N'-pyridin-4-ylbenzenecarboximidamide;3-fluoro-4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]-N'-pyridin-4-ylbenzenecarboximidamide;5-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]furan-3-carboximidamide;4-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]-N'-pyridin-4-ylbenzenecarboximidamide;2-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]-1,3-thiazole-4-carboximidamide;5-[(4-methylpyrrolo[3,2-b]pyridin-4-ium-1-yl)methyl]thiophene-3-carboximidamide is sourced from PubChem (CID 159767921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).