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

C128H145Cl4F6N25O8S+6 — CID 159567380

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

3-chloro-N'-cyclohexyloxy-5-fluoro-4-[(5-methylpyrrolo[3,2-c]pyridin-5-ium-1-yl)methyl]benzenecarboximidamide;3-chloro-5-fluoro-4-[(5-methylpyrrolo[3,2-c]pyridin-5-ium-1-yl)methyl]-N'-(oxan-4-yloxy)benzenecarboximidamide;3-chloro-5-fluoro-4-[(5-methylpyrrolo[3,2-c]pyridin-5-ium-1-yl)methyl]-N'-piperidin-4-yloxybenzenecarboximidamide;3-chloro-5-fluoro-4-[(5-methylpyrrolo[3,2-c]pyridin-5-ium-1-yl)methyl]-N'-(thian-4-yloxy)benzenecarboximidamide;N'-cyclohexyloxy-3-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]benzenecarboximidamide;3-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]-N'-(oxan-4-yloxy)benzenecarboximidamide (PubChem CID 159567380) has the molecular formula C128H145Cl4F6N25O8S+6 and a molecular weight of 2449.60 g/mol. Its IUPAC name is 3-chloro-N'-cyclohexyloxy-5-fluoro-4-[(5-methylpyrrolo[3,2-c]pyridin-5-ium-1-yl)methyl]benzenecarboximidamide;3-chloro-5-fluoro-4-[(5-methylpyrrolo[3,2-c]pyridin-5-ium-1-yl)methyl]-N'-(oxan-4-yloxy)benzenecarboximidamide;3-chloro-5-fluoro-4-[(5-methylpyrrolo[3,2-c]pyridin-5-ium-1-yl)methyl]-N'-piperidin-4-yloxybenzenecarboximidamide;3-chloro-5-fluoro-4-[(5-methylpyrrolo[3,2-c]pyridin-5-ium-1-yl)methyl]-N'-(thian-4-yloxy)benzenecarboximidamide;N'-cyclohexyloxy-3-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]benzenecarboximidamide;3-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]-N'-(oxan-4-yloxy)benzenecarboximidamide.

Molecular Properties

• Compound Name: 3-chloro-N'-cyclohexyloxy-5-fluoro-4-[(5-methylpyrrolo[3,2-c]pyridin-5-ium-1-yl)methyl]benzenecarboximidamide;3-chloro-5-fluoro-4-[(5-methylpyrrolo[3,2-c]pyridin-5-ium-1-yl)methyl]-N'-(oxan-4-yloxy)benzenecarboximidamide;3-chloro-5-fluoro-4-[(5-methylpyrrolo[3,2-c]pyridin-5-ium-1-yl)methyl]-N'-piperidin-4-yloxybenzenecarboximidamide;3-chloro-5-fluoro-4-[(5-methylpyrrolo[3,2-c]pyridin-5-ium-1-yl)methyl]-N'-(thian-4-yloxy)benzenecarboximidamide;N'-cyclohexyloxy-3-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]benzenecarboximidamide;3-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]-N'-(oxan-4-yloxy)benzenecarboximidamide
• PubChem CID: 159567380
• Molecular Formula: C128H145Cl4F6N25O8S+6
• Molecular Weight: 2449.60 g/mol
• Exact Mass: 2446.01
• IUPAC Name: 3-chloro-N'-cyclohexyloxy-5-fluoro-4-[(5-methylpyrrolo[3,2-c]pyridin-5-ium-1-yl)methyl]benzenecarboximidamide;3-chloro-5-fluoro-4-[(5-methylpyrrolo[3,2-c]pyridin-5-ium-1-yl)methyl]-N'-(oxan-4-yloxy)benzenecarboximidamide;3-chloro-5-fluoro-4-[(5-methylpyrrolo[3,2-c]pyridin-5-ium-1-yl)methyl]-N'-piperidin-4-yloxybenzenecarboximidamide;3-chloro-5-fluoro-4-[(5-methylpyrrolo[3,2-c]pyridin-5-ium-1-yl)methyl]-N'-(thian-4-yloxy)benzenecarboximidamide;N'-cyclohexyloxy-3-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]benzenecarboximidamide;3-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]-N'-(oxan-4-yloxy)benzenecarboximidamide
• SMILES: C[n+]1ccc2c(ccn2Cc2c(F)cc(C(N)=NOC3CCCCC3)cc2Cl)c1.C[n+]1ccc2c(ccn2Cc2c(F)cc(C(N)=NOC3CCNCC3)cc2Cl)c1.C[n+]1ccc2c(ccn2Cc2c(F)cc(C(N)=NOC3CCOCC3)cc2Cl)c1.C[n+]1ccc2c(ccn2Cc2c(F)cc(C(N)=NOC3CCSCC3)cc2Cl)c1.C[n+]1ccc2ccn(Cc3ccc(C(N)=NOC4CCCCC4)cc3F)c2c1.C[n+]1ccc2ccn(Cc3ccc(C(N)=NOC4CCOCC4)cc3F)c2c1
• InChI: InChI=1S/C22H25ClFN4O.C22H26FN4O.C21H24ClFN5O.C21H23ClFN4O2.C21H23ClFN4OS.C21H24FN4O2/c1-27-9-8-21-15(13-27)7-10-28(21)14-18-19(23)11-16(12-20(18)24)22(25)26-29-17-5-3-2-4-6-17;1-26-11-9-16-10-12-27(21(16)15-26)14-18-8-7-17(13-20(18)23)22(24)25-28-19-5-3-2-4-6-19;1-27-8-5-20-14(12-27)4-9-28(20)13-17-18(22)10-15(11-19(17)23)21(24)26-29-16-2-6-25-7-3-16;1-26-6-3-20-14(12-26)2-7-27(20)13-17-18(22)10-15(11-19(17)23)21(24)25-29-16-4-8-28-9-5-16;1-26-6-3-20-14(12-26)2-7-27(20)13-17-18(22)10-15(11-19(17)23)21(24)25-28-16-4-8-29-9-5-16;1-25-8-4-15-5-9-26(20(15)14-25)13-17-3-2-16(12-19(17)22)21(23)24-28-18-6-10-27-11-7-18/h7-13,17H,2-6,14H2,1H3,(H2,25,26);7-13,15,19H,2-6,14H2,1H3,(H2,24,25);4-5,8-12,16,25H,2-3,6-7,13H2,1H3,(H2,24,26);2*2-3,6-7,10-12,16H,4-5,8-9,13H2,1H3,(H2,24,25);2-5,8-9,12,14,18H,6-7,10-11,13H2,1H3,(H2,23,24)/q6*+1
• InChIKey: CLQFVIGDLQQEMZ-UHFFFAOYSA-N
• XLogP: 20.03
• TPSA: 369.01 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 22
• Rotatable Bonds: 30
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2449.60
LogP ≤ 5	20.03
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	22

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

The IUPAC name of 3-chloro-N'-cyclohexyloxy-5-fluoro-4-[(5-methylpyrrolo[3,2-c]pyridin-5-ium-1-yl)methyl]benzenecarboximidamide;3-chloro-5-fluoro-4-[(5-methylpyrrolo[3,2-c]pyridin-5-ium-1-yl)methyl]-N'-(oxan-4-yloxy)benzenecarboximidamide;3-chloro-5-fluoro-4-[(5-methylpyrrolo[3,2-c]pyridin-5-ium-1-yl)methyl]-N'-piperidin-4-yloxybenzenecarboximidamide;3-chloro-5-fluoro-4-[(5-methylpyrrolo[3,2-c]pyridin-5-ium-1-yl)methyl]-N'-(thian-4-yloxy)benzenecarboximidamide;N'-cyclohexyloxy-3-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]benzenecarboximidamide;3-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]-N'-(oxan-4-yloxy)benzenecarboximidamide (CID 159567380) is 3-chloro-N'-cyclohexyloxy-5-fluoro-4-[(5-methylpyrrolo[3,2-c]pyridin-5-ium-1-yl)methyl]benzenecarboximidamide;3-chloro-5-fluoro-4-[(5-methylpyrrolo[3,2-c]pyridin-5-ium-1-yl)methyl]-N'-(oxan-4-yloxy)benzenecarboximidamide;3-chloro-5-fluoro-4-[(5-methylpyrrolo[3,2-c]pyridin-5-ium-1-yl)methyl]-N'-piperidin-4-yloxybenzenecarboximidamide;3-chloro-5-fluoro-4-[(5-methylpyrrolo[3,2-c]pyridin-5-ium-1-yl)methyl]-N'-(thian-4-yloxy)benzenecarboximidamide;N'-cyclohexyloxy-3-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]benzenecarboximidamide;3-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]-N'-(oxan-4-yloxy)benzenecarboximidamide.

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

The canonical SMILES for 3-chloro-N'-cyclohexyloxy-5-fluoro-4-[(5-methylpyrrolo[3,2-c]pyridin-5-ium-1-yl)methyl]benzenecarboximidamide;3-chloro-5-fluoro-4-[(5-methylpyrrolo[3,2-c]pyridin-5-ium-1-yl)methyl]-N'-(oxan-4-yloxy)benzenecarboximidamide;3-chloro-5-fluoro-4-[(5-methylpyrrolo[3,2-c]pyridin-5-ium-1-yl)methyl]-N'-piperidin-4-yloxybenzenecarboximidamide;3-chloro-5-fluoro-4-[(5-methylpyrrolo[3,2-c]pyridin-5-ium-1-yl)methyl]-N'-(thian-4-yloxy)benzenecarboximidamide;N'-cyclohexyloxy-3-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]benzenecarboximidamide;3-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]-N'-(oxan-4-yloxy)benzenecarboximidamide is C[n+]1ccc2c(ccn2Cc2c(F)cc(C(N)=NOC3CCCCC3)cc2Cl)c1.C[n+]1ccc2c(ccn2Cc2c(F)cc(C(N)=NOC3CCNCC3)cc2Cl)c1.C[n+]1ccc2c(ccn2Cc2c(F)cc(C(N)=NOC3CCOCC3)cc2Cl)c1.C[n+]1ccc2c(ccn2Cc2c(F)cc(C(N)=NOC3CCSCC3)cc2Cl)c1.C[n+]1ccc2ccn(Cc3ccc(C(N)=NOC4CCCCC4)cc3F)c2c1.C[n+]1ccc2ccn(Cc3ccc(C(N)=NOC4CCOCC4)cc3F)c2c1.

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

The InChIKey is CLQFVIGDLQQEMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClFN4O.C22H26FN4O.C21H24ClFN5O.C21H23ClFN4O2.C21H23ClFN4OS.C21H24FN4O2/c1-27-9-8-21-15(13-27)7-10-28(21)14-18-19(23)11-16(12-20(18)24)22(25)26-29-17-5-3-2-4-6-17;1-26-11-9-16-10-12-27(21(16)15-26)14-18-8-7-17(13-20(18)23)22(24)25-28-19-5-3-2-4-6-19;1-27-8-5-20-14(12-27)4-9-28(20)13-17-18(22)10-15(11-19(17)23)21(24)26-29-16-2-6-25-7-3-16;1-26-6-3-20-14(12-26)2-7-27(20)13-17-18(22)10-15(11-19(17)23)21(24)25-29-16-4-8-28-9-5-16;1-26-6-3-20-14(12-26)2-7-27(20)13-17-18(22)10-15(11-19(17)23)21(24)25-28-16-4-8-29-9-5-16;1-25-8-4-15-5-9-26(20(15)14-25)13-17-3-2-16(12-19(17)22)21(23)24-28-18-6-10-27-11-7-18/h7-13,17H,2-6,14H2,1H3,(H2,25,26);7-13,15,19H,2-6,14H2,1H3,(H2,24,25);4-5,8-12,16,25H,2-3,6-7,13H2,1H3,(H2,24,26);2*2-3,6-7,10-12,16H,4-5,8-9,13H2,1H3,(H2,24,25);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-[(5-methylpyrrolo[3,2-c]pyridin-5-ium-1-yl)methyl]benzenecarboximidamide;3-chloro-5-fluoro-4-[(5-methylpyrrolo[3,2-c]pyridin-5-ium-1-yl)methyl]-N'-(oxan-4-yloxy)benzenecarboximidamide;3-chloro-5-fluoro-4-[(5-methylpyrrolo[3,2-c]pyridin-5-ium-1-yl)methyl]-N'-piperidin-4-yloxybenzenecarboximidamide;3-chloro-5-fluoro-4-[(5-methylpyrrolo[3,2-c]pyridin-5-ium-1-yl)methyl]-N'-(thian-4-yloxy)benzenecarboximidamide;N'-cyclohexyloxy-3-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]benzenecarboximidamide;3-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]-N'-(oxan-4-yloxy)benzenecarboximidamide?

3-chloro-N'-cyclohexyloxy-5-fluoro-4-[(5-methylpyrrolo[3,2-c]pyridin-5-ium-1-yl)methyl]benzenecarboximidamide;3-chloro-5-fluoro-4-[(5-methylpyrrolo[3,2-c]pyridin-5-ium-1-yl)methyl]-N'-(oxan-4-yloxy)benzenecarboximidamide;3-chloro-5-fluoro-4-[(5-methylpyrrolo[3,2-c]pyridin-5-ium-1-yl)methyl]-N'-piperidin-4-yloxybenzenecarboximidamide;3-chloro-5-fluoro-4-[(5-methylpyrrolo[3,2-c]pyridin-5-ium-1-yl)methyl]-N'-(thian-4-yloxy)benzenecarboximidamide;N'-cyclohexyloxy-3-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]benzenecarboximidamide;3-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]-N'-(oxan-4-yloxy)benzenecarboximidamide has a molecular weight of 2449.60 g/mol, XLogP of 20.03, 30 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N'-cyclohexyloxy-5-fluoro-4-[(5-methylpyrrolo[3,2-c]pyridin-5-ium-1-yl)methyl]benzenecarboximidamide;3-chloro-5-fluoro-4-[(5-methylpyrrolo[3,2-c]pyridin-5-ium-1-yl)methyl]-N'-(oxan-4-yloxy)benzenecarboximidamide;3-chloro-5-fluoro-4-[(5-methylpyrrolo[3,2-c]pyridin-5-ium-1-yl)methyl]-N'-piperidin-4-yloxybenzenecarboximidamide;3-chloro-5-fluoro-4-[(5-methylpyrrolo[3,2-c]pyridin-5-ium-1-yl)methyl]-N'-(thian-4-yloxy)benzenecarboximidamide;N'-cyclohexyloxy-3-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]benzenecarboximidamide;3-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]-N'-(oxan-4-yloxy)benzenecarboximidamide is sourced from PubChem (CID 159567380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).