3-chloro-N'-cyclohexyloxy-5-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]benzenecarboximidamide;3-chloro-5-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]-N'-(oxan-4-yloxy)benzenecarboximidamide;3-chloro-5-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]-N'-piperidin-4-yloxybenzenecarboximidamide;3-chloro-5-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]-N'-(thian-4-yloxy)benzenecarboximidamide;3-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]-N'-piperidin-4-yloxybenzenecarboximidamide;3-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]-N'-(thian-4-yloxy)benzenecarboximidamide

C127H144Cl4F6N26O7S2+6 — CID 161047031

About 3-chloro-N'-cyclohexyloxy-5-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]benzenecarboximidamide;3-chloro-5-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]-N'-(oxan-4-yloxy)benzenecarboximidamide;3-chloro-5-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]-N'-piperidin-4-yloxybenzenecarboximidamide;3-chloro-5-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]-N'-(thian-4-yloxy)benzenecarboximidamide;3-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]-N'-piperidin-4-yloxybenzenecarboximidamide;3-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]-N'-(thian-4-yloxy)benzenecarboximidamide

3-chloro-N'-cyclohexyloxy-5-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]benzenecarboximidamide;3-chloro-5-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]-N'-(oxan-4-yloxy)benzenecarboximidamide;3-chloro-5-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]-N'-piperidin-4-yloxybenzenecarboximidamide;3-chloro-5-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]-N'-(thian-4-yloxy)benzenecarboximidamide;3-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]-N'-piperidin-4-yloxybenzenecarboximidamide;3-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]-N'-(thian-4-yloxy)benzenecarboximidamide (PubChem CID 161047031) has the molecular formula C127H144Cl4F6N26O7S2+6 and a molecular weight of 2466.66 g/mol. Its IUPAC name is 3-chloro-N'-cyclohexyloxy-5-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]benzenecarboximidamide;3-chloro-5-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]-N'-(oxan-4-yloxy)benzenecarboximidamide;3-chloro-5-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]-N'-piperidin-4-yloxybenzenecarboximidamide;3-chloro-5-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]-N'-(thian-4-yloxy)benzenecarboximidamide;3-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]-N'-piperidin-4-yloxybenzenecarboximidamide;3-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]-N'-(thian-4-yloxy)benzenecarboximidamide.

Molecular Properties

• Compound Name: 3-chloro-N'-cyclohexyloxy-5-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]benzenecarboximidamide;3-chloro-5-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]-N'-(oxan-4-yloxy)benzenecarboximidamide;3-chloro-5-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]-N'-piperidin-4-yloxybenzenecarboximidamide;3-chloro-5-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]-N'-(thian-4-yloxy)benzenecarboximidamide;3-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]-N'-piperidin-4-yloxybenzenecarboximidamide;3-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]-N'-(thian-4-yloxy)benzenecarboximidamide
• PubChem CID: 161047031
• Molecular Formula: C127H144Cl4F6N26O7S2+6
• Molecular Weight: 2466.66 g/mol
• Exact Mass: 2462.98
• IUPAC Name: 3-chloro-N'-cyclohexyloxy-5-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]benzenecarboximidamide;3-chloro-5-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]-N'-(oxan-4-yloxy)benzenecarboximidamide;3-chloro-5-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]-N'-piperidin-4-yloxybenzenecarboximidamide;3-chloro-5-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]-N'-(thian-4-yloxy)benzenecarboximidamide;3-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]-N'-piperidin-4-yloxybenzenecarboximidamide;3-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]-N'-(thian-4-yloxy)benzenecarboximidamide
• SMILES: C[n+]1ccc2ccn(Cc3c(F)cc(C(N)=NOC4CCCCC4)cc3Cl)c2c1.C[n+]1ccc2ccn(Cc3c(F)cc(C(N)=NOC4CCNCC4)cc3Cl)c2c1.C[n+]1ccc2ccn(Cc3c(F)cc(C(N)=NOC4CCOCC4)cc3Cl)c2c1.C[n+]1ccc2ccn(Cc3c(F)cc(C(N)=NOC4CCSCC4)cc3Cl)c2c1.C[n+]1ccc2ccn(Cc3ccc(C(N)=NOC4CCNCC4)cc3F)c2c1.C[n+]1ccc2ccn(Cc3ccc(C(N)=NOC4CCSCC4)cc3F)c2c1
• InChI: InChI=1S/C22H25ClFN4O.C21H24ClFN5O.C21H23ClFN4O2.C21H23ClFN4OS.C21H25FN5O.C21H24FN4OS/c1-27-9-7-15-8-10-28(21(15)14-27)13-18-19(23)11-16(12-20(18)24)22(25)26-29-17-5-3-2-4-6-17;1-27-8-4-14-5-9-28(20(14)13-27)12-17-18(22)10-15(11-19(17)23)21(24)26-29-16-2-6-25-7-3-16;1-26-6-2-14-3-7-27(20(14)13-26)12-17-18(22)10-15(11-19(17)23)21(24)25-29-16-4-8-28-9-5-16;1-26-6-2-14-3-7-27(20(14)13-26)12-17-18(22)10-15(11-19(17)23)21(24)25-28-16-4-8-29-9-5-16;1-26-10-6-15-7-11-27(20(15)14-26)13-17-3-2-16(12-19(17)22)21(23)25-28-18-4-8-24-9-5-18;1-25-8-4-15-5-9-26(20(15)14-25)13-17-3-2-16(12-19(17)22)21(23)24-27-18-6-10-28-11-7-18/h7-12,14,17H,2-6,13H2,1H3,(H2,25,26);4-5,8-11,13,16,25H,2-3,6-7,12H2,1H3,(H2,24,26);2*2-3,6-7,10-11,13,16H,4-5,8-9,12H2,1H3,(H2,24,25);2-3,6-7,10-12,14,18,24H,4-5,8-9,13H2,1H3,(H2,23,25);2-5,8-9,12,14,18H,6-7,10-11,13H2,1H3,(H2,23,24)/q6*+1
• InChIKey: WIVNJIAYUZGYAV-UHFFFAOYSA-N
• XLogP: 19.16
• TPSA: 371.81 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 23
• Rotatable Bonds: 30
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2466.66
LogP ≤ 5	19.16
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N'-cyclohexyloxy-5-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]benzenecarboximidamide;3-chloro-5-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]-N'-(oxan-4-yloxy)benzenecarboximidamide;3-chloro-5-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]-N'-piperidin-4-yloxybenzenecarboximidamide;3-chloro-5-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]-N'-(thian-4-yloxy)benzenecarboximidamide;3-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]-N'-piperidin-4-yloxybenzenecarboximidamide;3-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]-N'-(thian-4-yloxy)benzenecarboximidamide?

The IUPAC name of 3-chloro-N'-cyclohexyloxy-5-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]benzenecarboximidamide;3-chloro-5-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]-N'-(oxan-4-yloxy)benzenecarboximidamide;3-chloro-5-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]-N'-piperidin-4-yloxybenzenecarboximidamide;3-chloro-5-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]-N'-(thian-4-yloxy)benzenecarboximidamide;3-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]-N'-piperidin-4-yloxybenzenecarboximidamide;3-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]-N'-(thian-4-yloxy)benzenecarboximidamide (CID 161047031) is 3-chloro-N'-cyclohexyloxy-5-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]benzenecarboximidamide;3-chloro-5-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]-N'-(oxan-4-yloxy)benzenecarboximidamide;3-chloro-5-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]-N'-piperidin-4-yloxybenzenecarboximidamide;3-chloro-5-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]-N'-(thian-4-yloxy)benzenecarboximidamide;3-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]-N'-piperidin-4-yloxybenzenecarboximidamide;3-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]-N'-(thian-4-yloxy)benzenecarboximidamide.

What is the SMILES notation for 3-chloro-N'-cyclohexyloxy-5-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]benzenecarboximidamide;3-chloro-5-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]-N'-(oxan-4-yloxy)benzenecarboximidamide;3-chloro-5-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]-N'-piperidin-4-yloxybenzenecarboximidamide;3-chloro-5-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]-N'-(thian-4-yloxy)benzenecarboximidamide;3-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]-N'-piperidin-4-yloxybenzenecarboximidamide;3-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]-N'-(thian-4-yloxy)benzenecarboximidamide?

The canonical SMILES for 3-chloro-N'-cyclohexyloxy-5-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]benzenecarboximidamide;3-chloro-5-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]-N'-(oxan-4-yloxy)benzenecarboximidamide;3-chloro-5-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]-N'-piperidin-4-yloxybenzenecarboximidamide;3-chloro-5-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]-N'-(thian-4-yloxy)benzenecarboximidamide;3-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]-N'-piperidin-4-yloxybenzenecarboximidamide;3-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]-N'-(thian-4-yloxy)benzenecarboximidamide is C[n+]1ccc2ccn(Cc3c(F)cc(C(N)=NOC4CCCCC4)cc3Cl)c2c1.C[n+]1ccc2ccn(Cc3c(F)cc(C(N)=NOC4CCNCC4)cc3Cl)c2c1.C[n+]1ccc2ccn(Cc3c(F)cc(C(N)=NOC4CCOCC4)cc3Cl)c2c1.C[n+]1ccc2ccn(Cc3c(F)cc(C(N)=NOC4CCSCC4)cc3Cl)c2c1.C[n+]1ccc2ccn(Cc3ccc(C(N)=NOC4CCNCC4)cc3F)c2c1.C[n+]1ccc2ccn(Cc3ccc(C(N)=NOC4CCSCC4)cc3F)c2c1.

What is the InChIKey of 3-chloro-N'-cyclohexyloxy-5-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]benzenecarboximidamide;3-chloro-5-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]-N'-(oxan-4-yloxy)benzenecarboximidamide;3-chloro-5-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]-N'-piperidin-4-yloxybenzenecarboximidamide;3-chloro-5-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]-N'-(thian-4-yloxy)benzenecarboximidamide;3-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]-N'-piperidin-4-yloxybenzenecarboximidamide;3-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]-N'-(thian-4-yloxy)benzenecarboximidamide?

The InChIKey is WIVNJIAYUZGYAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClFN4O.C21H24ClFN5O.C21H23ClFN4O2.C21H23ClFN4OS.C21H25FN5O.C21H24FN4OS/c1-27-9-7-15-8-10-28(21(15)14-27)13-18-19(23)11-16(12-20(18)24)22(25)26-29-17-5-3-2-4-6-17;1-27-8-4-14-5-9-28(20(14)13-27)12-17-18(22)10-15(11-19(17)23)21(24)26-29-16-2-6-25-7-3-16;1-26-6-2-14-3-7-27(20(14)13-26)12-17-18(22)10-15(11-19(17)23)21(24)25-29-16-4-8-28-9-5-16;1-26-6-2-14-3-7-27(20(14)13-26)12-17-18(22)10-15(11-19(17)23)21(24)25-28-16-4-8-29-9-5-16;1-26-10-6-15-7-11-27(20(15)14-26)13-17-3-2-16(12-19(17)22)21(23)25-28-18-4-8-24-9-5-18;1-25-8-4-15-5-9-26(20(15)14-25)13-17-3-2-16(12-19(17)22)21(23)24-27-18-6-10-28-11-7-18/h7-12,14,17H,2-6,13H2,1H3,(H2,25,26);4-5,8-11,13,16,25H,2-3,6-7,12H2,1H3,(H2,24,26);2*2-3,6-7,10-11,13,16H,4-5,8-9,12H2,1H3,(H2,24,25);2-3,6-7,10-12,14,18,24H,4-5,8-9,13H2,1H3,(H2,23,25);2-5,8-9,12,14,18H,6-7,10-11,13H2,1H3,(H2,23,24)/q6*+1.

What are the key properties of 3-chloro-N'-cyclohexyloxy-5-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]benzenecarboximidamide;3-chloro-5-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]-N'-(oxan-4-yloxy)benzenecarboximidamide;3-chloro-5-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]-N'-piperidin-4-yloxybenzenecarboximidamide;3-chloro-5-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]-N'-(thian-4-yloxy)benzenecarboximidamide;3-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]-N'-piperidin-4-yloxybenzenecarboximidamide;3-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]-N'-(thian-4-yloxy)benzenecarboximidamide?

3-chloro-N'-cyclohexyloxy-5-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]benzenecarboximidamide;3-chloro-5-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]-N'-(oxan-4-yloxy)benzenecarboximidamide;3-chloro-5-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]-N'-piperidin-4-yloxybenzenecarboximidamide;3-chloro-5-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]-N'-(thian-4-yloxy)benzenecarboximidamide;3-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]-N'-piperidin-4-yloxybenzenecarboximidamide;3-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]-N'-(thian-4-yloxy)benzenecarboximidamide has a molecular weight of 2466.66 g/mol, XLogP of 19.16, 30 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N'-cyclohexyloxy-5-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]benzenecarboximidamide;3-chloro-5-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]-N'-(oxan-4-yloxy)benzenecarboximidamide;3-chloro-5-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]-N'-piperidin-4-yloxybenzenecarboximidamide;3-chloro-5-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]-N'-(thian-4-yloxy)benzenecarboximidamide;3-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]-N'-piperidin-4-yloxybenzenecarboximidamide;3-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]-N'-(thian-4-yloxy)benzenecarboximidamide is sourced from PubChem (CID 161047031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).