N'-[(2,4-dimethoxyphenyl)methyl]-1-(12,12-dimethyltridecoxymethyl)-6-[5-fluoro-4-methoxy-2-(2,2,2-trifluoroethyl)phenyl]pyrazolo[4,3-c]pyridine-3-carboximidamide

C41H55F4N5O4 — CID 150480205

About N'-[(2,4-dimethoxyphenyl)methyl]-1-(12,12-dimethyltridecoxymethyl)-6-[5-fluoro-4-methoxy-2-(2,2,2-trifluoroethyl)phenyl]pyrazolo[4,3-c]pyridine-3-carboximidamide

N'-[(2,4-dimethoxyphenyl)methyl]-1-(12,12-dimethyltridecoxymethyl)-6-[5-fluoro-4-methoxy-2-(2,2,2-trifluoroethyl)phenyl]pyrazolo[4,3-c]pyridine-3-carboximidamide (PubChem CID 150480205) has the molecular formula C41H55F4N5O4 and a molecular weight of 757.91 g/mol. Its IUPAC name is N'-[(2,4-dimethoxyphenyl)methyl]-1-(12,12-dimethyltridecoxymethyl)-6-[5-fluoro-4-methoxy-2-(2,2,2-trifluoroethyl)phenyl]pyrazolo[4,3-c]pyridine-3-carboximidamide.

Molecular Properties

• Compound Name: N'-[(2,4-dimethoxyphenyl)methyl]-1-(12,12-dimethyltridecoxymethyl)-6-[5-fluoro-4-methoxy-2-(2,2,2-trifluoroethyl)phenyl]pyrazolo[4,3-c]pyridine-3-carboximidamide
• PubChem CID: 150480205
• Molecular Formula: C41H55F4N5O4
• Molecular Weight: 757.91 g/mol
• Exact Mass: 757.42
• IUPAC Name: N'-[(2,4-dimethoxyphenyl)methyl]-1-(12,12-dimethyltridecoxymethyl)-6-[5-fluoro-4-methoxy-2-(2,2,2-trifluoroethyl)phenyl]pyrazolo[4,3-c]pyridine-3-carboximidamide
• SMILES: COc1ccc(C/N=C(\N)c2nn(COCCCCCCCCCCCC(C)(C)C)c3cc(-c4cc(F)c(OC)cc4CC(F)(F)F)ncc23)c(OC)c1
• InChI: InChI=1S/C41H55F4N5O4/c1-40(2,3)18-14-12-10-8-7-9-11-13-15-19-54-27-50-35-23-34(31-22-33(42)37(53-6)20-29(31)24-41(43,44)45)47-26-32(35)38(49-50)39(46)48-25-28-16-17-30(51-4)21-36(28)52-5/h16-17,20-23,26H,7-15,18-19,24-25,27H2,1-6H3,(H2,46,48)
• InChIKey: HTQWJAPLZZIELD-UHFFFAOYSA-N
• XLogP: 10.19
• TPSA: 106.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.91
LogP ≤ 5	10.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[(2,4-dimethoxyphenyl)methyl]-1-(12,12-dimethyltridecoxymethyl)-6-[5-fluoro-4-methoxy-2-(2,2,2-trifluoroethyl)phenyl]pyrazolo[4,3-c]pyridine-3-carboximidamide?

The IUPAC name of N'-[(2,4-dimethoxyphenyl)methyl]-1-(12,12-dimethyltridecoxymethyl)-6-[5-fluoro-4-methoxy-2-(2,2,2-trifluoroethyl)phenyl]pyrazolo[4,3-c]pyridine-3-carboximidamide (CID 150480205) is N'-[(2,4-dimethoxyphenyl)methyl]-1-(12,12-dimethyltridecoxymethyl)-6-[5-fluoro-4-methoxy-2-(2,2,2-trifluoroethyl)phenyl]pyrazolo[4,3-c]pyridine-3-carboximidamide.

What is the SMILES notation for N'-[(2,4-dimethoxyphenyl)methyl]-1-(12,12-dimethyltridecoxymethyl)-6-[5-fluoro-4-methoxy-2-(2,2,2-trifluoroethyl)phenyl]pyrazolo[4,3-c]pyridine-3-carboximidamide?

The canonical SMILES for N'-[(2,4-dimethoxyphenyl)methyl]-1-(12,12-dimethyltridecoxymethyl)-6-[5-fluoro-4-methoxy-2-(2,2,2-trifluoroethyl)phenyl]pyrazolo[4,3-c]pyridine-3-carboximidamide is COc1ccc(C/N=C(\N)c2nn(COCCCCCCCCCCCC(C)(C)C)c3cc(-c4cc(F)c(OC)cc4CC(F)(F)F)ncc23)c(OC)c1.

What is the InChIKey of N'-[(2,4-dimethoxyphenyl)methyl]-1-(12,12-dimethyltridecoxymethyl)-6-[5-fluoro-4-methoxy-2-(2,2,2-trifluoroethyl)phenyl]pyrazolo[4,3-c]pyridine-3-carboximidamide?

The InChIKey is HTQWJAPLZZIELD-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H55F4N5O4/c1-40(2,3)18-14-12-10-8-7-9-11-13-15-19-54-27-50-35-23-34(31-22-33(42)37(53-6)20-29(31)24-41(43,44)45)47-26-32(35)38(49-50)39(46)48-25-28-16-17-30(51-4)21-36(28)52-5/h16-17,20-23,26H,7-15,18-19,24-25,27H2,1-6H3,(H2,46,48).

What are the key properties of N'-[(2,4-dimethoxyphenyl)methyl]-1-(12,12-dimethyltridecoxymethyl)-6-[5-fluoro-4-methoxy-2-(2,2,2-trifluoroethyl)phenyl]pyrazolo[4,3-c]pyridine-3-carboximidamide?

N'-[(2,4-dimethoxyphenyl)methyl]-1-(12,12-dimethyltridecoxymethyl)-6-[5-fluoro-4-methoxy-2-(2,2,2-trifluoroethyl)phenyl]pyrazolo[4,3-c]pyridine-3-carboximidamide has a molecular weight of 757.91 g/mol, XLogP of 10.19, 21 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(2,4-dimethoxyphenyl)methyl]-1-(12,12-dimethyltridecoxymethyl)-6-[5-fluoro-4-methoxy-2-(2,2,2-trifluoroethyl)phenyl]pyrazolo[4,3-c]pyridine-3-carboximidamide is sourced from PubChem (CID 150480205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).