N-[2-[bis[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-4-pyridinyl]-5-(2-cyclopropylethynyl)-2-(4,4-difluoropiperidin-1-yl)-6-methylpyridine-3-carboxamide

C40H43F2N5O7S — CID 146526119

About N-[2-[bis[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-4-pyridinyl]-5-(2-cyclopropylethynyl)-2-(4,4-difluoropiperidin-1-yl)-6-methylpyridine-3-carboxamide

N-[2-[bis[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-4-pyridinyl]-5-(2-cyclopropylethynyl)-2-(4,4-difluoropiperidin-1-yl)-6-methylpyridine-3-carboxamide (PubChem CID 146526119) has the molecular formula C40H43F2N5O7S and a molecular weight of 775.88 g/mol. Its IUPAC name is N-[2-[bis[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-4-pyridinyl]-5-(2-cyclopropylethynyl)-2-(4,4-difluoropiperidin-1-yl)-6-methylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-[bis[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-4-pyridinyl]-5-(2-cyclopropylethynyl)-2-(4,4-difluoropiperidin-1-yl)-6-methylpyridine-3-carboxamide
• PubChem CID: 146526119
• Molecular Formula: C40H43F2N5O7S
• Molecular Weight: 775.88 g/mol
• Exact Mass: 775.29
• IUPAC Name: N-[2-[bis[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-4-pyridinyl]-5-(2-cyclopropylethynyl)-2-(4,4-difluoropiperidin-1-yl)-6-methylpyridine-3-carboxamide
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2OC)S(=O)(=O)c2cc(NC(=O)c3cc(C#CC4CC4)c(C)nc3N3CCC(F)(F)CC3)ccn2)c(OC)c1
• InChI: InChI=1S/C40H43F2N5O7S/c1-26-28(9-8-27-6-7-27)20-34(38(44-26)46-18-15-40(41,42)16-19-46)39(48)45-31-14-17-43-37(21-31)55(49,50)47(24-29-10-12-32(51-2)22-35(29)53-4)25-30-11-13-33(52-3)23-36(30)54-5/h10-14,17,20-23,27H,6-7,15-16,18-19,24-25H2,1-5H3,(H,43,45,48)
• InChIKey: RDWACJPUEZAMGS-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 132.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.88
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[bis[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-4-pyridinyl]-5-(2-cyclopropylethynyl)-2-(4,4-difluoropiperidin-1-yl)-6-methylpyridine-3-carboxamide?

The IUPAC name of N-[2-[bis[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-4-pyridinyl]-5-(2-cyclopropylethynyl)-2-(4,4-difluoropiperidin-1-yl)-6-methylpyridine-3-carboxamide (CID 146526119) is N-[2-[bis[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-4-pyridinyl]-5-(2-cyclopropylethynyl)-2-(4,4-difluoropiperidin-1-yl)-6-methylpyridine-3-carboxamide.

What is the SMILES notation for N-[2-[bis[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-4-pyridinyl]-5-(2-cyclopropylethynyl)-2-(4,4-difluoropiperidin-1-yl)-6-methylpyridine-3-carboxamide?

The canonical SMILES for N-[2-[bis[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-4-pyridinyl]-5-(2-cyclopropylethynyl)-2-(4,4-difluoropiperidin-1-yl)-6-methylpyridine-3-carboxamide is COc1ccc(CN(Cc2ccc(OC)cc2OC)S(=O)(=O)c2cc(NC(=O)c3cc(C#CC4CC4)c(C)nc3N3CCC(F)(F)CC3)ccn2)c(OC)c1.

What is the InChIKey of N-[2-[bis[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-4-pyridinyl]-5-(2-cyclopropylethynyl)-2-(4,4-difluoropiperidin-1-yl)-6-methylpyridine-3-carboxamide?

The InChIKey is RDWACJPUEZAMGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H43F2N5O7S/c1-26-28(9-8-27-6-7-27)20-34(38(44-26)46-18-15-40(41,42)16-19-46)39(48)45-31-14-17-43-37(21-31)55(49,50)47(24-29-10-12-32(51-2)22-35(29)53-4)25-30-11-13-33(52-3)23-36(30)54-5/h10-14,17,20-23,27H,6-7,15-16,18-19,24-25H2,1-5H3,(H,43,45,48).

What are the key properties of N-[2-[bis[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-4-pyridinyl]-5-(2-cyclopropylethynyl)-2-(4,4-difluoropiperidin-1-yl)-6-methylpyridine-3-carboxamide?

N-[2-[bis[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-4-pyridinyl]-5-(2-cyclopropylethynyl)-2-(4,4-difluoropiperidin-1-yl)-6-methylpyridine-3-carboxamide has a molecular weight of 775.88 g/mol, XLogP of 6.46, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[bis[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-4-pyridinyl]-5-(2-cyclopropylethynyl)-2-(4,4-difluoropiperidin-1-yl)-6-methylpyridine-3-carboxamide is sourced from PubChem (CID 146526119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).