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

C37H40F2N6O7S — CID 146526092

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

N-[2-[bis[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-4-pyridinyl]-5-cyano-2-(4,4-difluoroazepan-1-yl)-6-methylpyridine-3-carboxamide (PubChem CID 146526092) has the molecular formula C37H40F2N6O7S and a molecular weight of 750.83 g/mol. Its IUPAC name is N-[2-[bis[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-4-pyridinyl]-5-cyano-2-(4,4-difluoroazepan-1-yl)-6-methylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-[bis[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-4-pyridinyl]-5-cyano-2-(4,4-difluoroazepan-1-yl)-6-methylpyridine-3-carboxamide
• PubChem CID: 146526092
• Molecular Formula: C37H40F2N6O7S
• Molecular Weight: 750.83 g/mol
• Exact Mass: 750.26
• IUPAC Name: N-[2-[bis[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-4-pyridinyl]-5-cyano-2-(4,4-difluoroazepan-1-yl)-6-methylpyridine-3-carboxamide
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2OC)S(=O)(=O)c2cc(NC(=O)c3cc(C#N)c(C)nc3N3CCCC(F)(F)CC3)ccn2)c(OC)c1
• InChI: InChI=1S/C37H40F2N6O7S/c1-24-27(21-40)17-31(35(42-24)44-15-6-12-37(38,39)13-16-44)36(46)43-28-11-14-41-34(18-28)53(47,48)45(22-25-7-9-29(49-2)19-32(25)51-4)23-26-8-10-30(50-3)20-33(26)52-5/h7-11,14,17-20H,6,12-13,15-16,22-23H2,1-5H3,(H,41,43,46)
• InChIKey: QXTIZVOYJAUYOK-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 156.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	750.83
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of N-[2-[bis[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-4-pyridinyl]-5-cyano-2-(4,4-difluoroazepan-1-yl)-6-methylpyridine-3-carboxamide (CID 146526092) is N-[2-[bis[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-4-pyridinyl]-5-cyano-2-(4,4-difluoroazepan-1-yl)-6-methylpyridine-3-carboxamide.

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

The canonical SMILES for N-[2-[bis[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-4-pyridinyl]-5-cyano-2-(4,4-difluoroazepan-1-yl)-6-methylpyridine-3-carboxamide is COc1ccc(CN(Cc2ccc(OC)cc2OC)S(=O)(=O)c2cc(NC(=O)c3cc(C#N)c(C)nc3N3CCCC(F)(F)CC3)ccn2)c(OC)c1.

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

The InChIKey is QXTIZVOYJAUYOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40F2N6O7S/c1-24-27(21-40)17-31(35(42-24)44-15-6-12-37(38,39)13-16-44)36(46)43-28-11-14-41-34(18-28)53(47,48)45(22-25-7-9-29(49-2)19-32(25)51-4)23-26-8-10-30(50-3)20-33(26)52-5/h7-11,14,17-20H,6,12-13,15-16,22-23H2,1-5H3,(H,41,43,46).

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

N-[2-[bis[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-4-pyridinyl]-5-cyano-2-(4,4-difluoroazepan-1-yl)-6-methylpyridine-3-carboxamide has a molecular weight of 750.83 g/mol, XLogP of 5.96, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[bis[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-4-pyridinyl]-5-cyano-2-(4,4-difluoroazepan-1-yl)-6-methylpyridine-3-carboxamide is sourced from PubChem (CID 146526092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).