4-[[5-chloro-2-(4,4-difluoroazepan-1-yl)-6-methylpyridine-3-carbonyl]-[[5-chloro-2-(4,4-difluoroazepan-1-yl)-6-methylpyridine-3-carbonyl]amino]amino]-N,N-bis[(2,4-dimethoxyphenyl)methyl]pyridine-2-sulfonamide

C49H54Cl2F4N8O8S — CID 167313493

About 4-[[5-chloro-2-(4,4-difluoroazepan-1-yl)-6-methylpyridine-3-carbonyl]-[[5-chloro-2-(4,4-difluoroazepan-1-yl)-6-methylpyridine-3-carbonyl]amino]amino]-N,N-bis[(2,4-dimethoxyphenyl)methyl]pyridine-2-sulfonamide

4-[[5-chloro-2-(4,4-difluoroazepan-1-yl)-6-methylpyridine-3-carbonyl]-[[5-chloro-2-(4,4-difluoroazepan-1-yl)-6-methylpyridine-3-carbonyl]amino]amino]-N,N-bis[(2,4-dimethoxyphenyl)methyl]pyridine-2-sulfonamide (PubChem CID 167313493) has the molecular formula C49H54Cl2F4N8O8S and a molecular weight of 1061.98 g/mol. Its IUPAC name is 4-[[5-chloro-2-(4,4-difluoroazepan-1-yl)-6-methylpyridine-3-carbonyl]-[[5-chloro-2-(4,4-difluoroazepan-1-yl)-6-methylpyridine-3-carbonyl]amino]amino]-N,N-bis[(2,4-dimethoxyphenyl)methyl]pyridine-2-sulfonamide.

Molecular Properties

• Compound Name: 4-[[5-chloro-2-(4,4-difluoroazepan-1-yl)-6-methylpyridine-3-carbonyl]-[[5-chloro-2-(4,4-difluoroazepan-1-yl)-6-methylpyridine-3-carbonyl]amino]amino]-N,N-bis[(2,4-dimethoxyphenyl)methyl]pyridine-2-sulfonamide
• PubChem CID: 167313493
• Molecular Formula: C49H54Cl2F4N8O8S
• Molecular Weight: 1061.98 g/mol
• Exact Mass: 1060.31
• IUPAC Name: 4-[[5-chloro-2-(4,4-difluoroazepan-1-yl)-6-methylpyridine-3-carbonyl]-[[5-chloro-2-(4,4-difluoroazepan-1-yl)-6-methylpyridine-3-carbonyl]amino]amino]-N,N-bis[(2,4-dimethoxyphenyl)methyl]pyridine-2-sulfonamide
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2OC)S(=O)(=O)c2cc(N(NC(=O)c3cc(Cl)c(C)nc3N3CCCC(F)(F)CC3)C(=O)c3cc(Cl)c(C)nc3N3CCCC(F)(F)CC3)ccn2)c(OC)c1
• InChI: InChI=1S/C49H54Cl2F4N8O8S/c1-30-39(50)26-37(44(57-30)60-19-7-14-48(52,53)16-21-60)46(64)59-63(47(65)38-27-40(51)31(2)58-45(38)61-20-8-15-49(54,55)17-22-61)34-13-18-56-43(23-34)72(66,67)62(28-32-9-11-35(68-3)24-41(32)70-5)29-33-10-12-36(69-4)25-42(33)71-6/h9-13,18,23-27H,7-8,14-17,19-22,28-29H2,1-6H3,(H,59,64)
• InChIKey: WJFNVTFRWZLGFK-UHFFFAOYSA-N
• XLogP: 9.46
• TPSA: 168.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1061.98
LogP ≤ 5	9.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[5-chloro-2-(4,4-difluoroazepan-1-yl)-6-methylpyridine-3-carbonyl]-[[5-chloro-2-(4,4-difluoroazepan-1-yl)-6-methylpyridine-3-carbonyl]amino]amino]-N,N-bis[(2,4-dimethoxyphenyl)methyl]pyridine-2-sulfonamide?

The IUPAC name of 4-[[5-chloro-2-(4,4-difluoroazepan-1-yl)-6-methylpyridine-3-carbonyl]-[[5-chloro-2-(4,4-difluoroazepan-1-yl)-6-methylpyridine-3-carbonyl]amino]amino]-N,N-bis[(2,4-dimethoxyphenyl)methyl]pyridine-2-sulfonamide (CID 167313493) is 4-[[5-chloro-2-(4,4-difluoroazepan-1-yl)-6-methylpyridine-3-carbonyl]-[[5-chloro-2-(4,4-difluoroazepan-1-yl)-6-methylpyridine-3-carbonyl]amino]amino]-N,N-bis[(2,4-dimethoxyphenyl)methyl]pyridine-2-sulfonamide.

What is the SMILES notation for 4-[[5-chloro-2-(4,4-difluoroazepan-1-yl)-6-methylpyridine-3-carbonyl]-[[5-chloro-2-(4,4-difluoroazepan-1-yl)-6-methylpyridine-3-carbonyl]amino]amino]-N,N-bis[(2,4-dimethoxyphenyl)methyl]pyridine-2-sulfonamide?

The canonical SMILES for 4-[[5-chloro-2-(4,4-difluoroazepan-1-yl)-6-methylpyridine-3-carbonyl]-[[5-chloro-2-(4,4-difluoroazepan-1-yl)-6-methylpyridine-3-carbonyl]amino]amino]-N,N-bis[(2,4-dimethoxyphenyl)methyl]pyridine-2-sulfonamide is COc1ccc(CN(Cc2ccc(OC)cc2OC)S(=O)(=O)c2cc(N(NC(=O)c3cc(Cl)c(C)nc3N3CCCC(F)(F)CC3)C(=O)c3cc(Cl)c(C)nc3N3CCCC(F)(F)CC3)ccn2)c(OC)c1.

What is the InChIKey of 4-[[5-chloro-2-(4,4-difluoroazepan-1-yl)-6-methylpyridine-3-carbonyl]-[[5-chloro-2-(4,4-difluoroazepan-1-yl)-6-methylpyridine-3-carbonyl]amino]amino]-N,N-bis[(2,4-dimethoxyphenyl)methyl]pyridine-2-sulfonamide?

The InChIKey is WJFNVTFRWZLGFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H54Cl2F4N8O8S/c1-30-39(50)26-37(44(57-30)60-19-7-14-48(52,53)16-21-60)46(64)59-63(47(65)38-27-40(51)31(2)58-45(38)61-20-8-15-49(54,55)17-22-61)34-13-18-56-43(23-34)72(66,67)62(28-32-9-11-35(68-3)24-41(32)70-5)29-33-10-12-36(69-4)25-42(33)71-6/h9-13,18,23-27H,7-8,14-17,19-22,28-29H2,1-6H3,(H,59,64).

What are the key properties of 4-[[5-chloro-2-(4,4-difluoroazepan-1-yl)-6-methylpyridine-3-carbonyl]-[[5-chloro-2-(4,4-difluoroazepan-1-yl)-6-methylpyridine-3-carbonyl]amino]amino]-N,N-bis[(2,4-dimethoxyphenyl)methyl]pyridine-2-sulfonamide?

4-[[5-chloro-2-(4,4-difluoroazepan-1-yl)-6-methylpyridine-3-carbonyl]-[[5-chloro-2-(4,4-difluoroazepan-1-yl)-6-methylpyridine-3-carbonyl]amino]amino]-N,N-bis[(2,4-dimethoxyphenyl)methyl]pyridine-2-sulfonamide has a molecular weight of 1061.98 g/mol, XLogP of 9.46, 15 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-chloro-2-(4,4-difluoroazepan-1-yl)-6-methylpyridine-3-carbonyl]-[[5-chloro-2-(4,4-difluoroazepan-1-yl)-6-methylpyridine-3-carbonyl]amino]amino]-N,N-bis[(2,4-dimethoxyphenyl)methyl]pyridine-2-sulfonamide is sourced from PubChem (CID 167313493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).