2-[5-[[[3-[[2-[5-[[[3-[[2-(4,4-difluoroazepan-1-yl)-4-methyl-5-methylsulfonylpyridine-3-carbonyl]amino]phenyl]sulfonimidoyl]methyl]-4,4-difluoroazepan-1-yl]-4-methyl-5-(2-methyl-3-pyridinyl)pyridine-3-carbonyl]amino]phenyl]sulfonimidoyl]methyl]-4,4-difluoroazepan-1-yl]-5-(6-fluoro-3-pyridinyl)-4-methyl-N-[3-(methylsulfonimidoyl)phenyl]pyridine-3-carboxamide

C72H77F7N14O8S4 — CID 170206779

About 2-[5-[[[3-[[2-[5-[[[3-[[2-(4,4-difluoroazepan-1-yl)-4-methyl-5-methylsulfonylpyridine-3-carbonyl]amino]phenyl]sulfonimidoyl]methyl]-4,4-difluoroazepan-1-yl]-4-methyl-5-(2-methyl-3-pyridinyl)pyridine-3-carbonyl]amino]phenyl]sulfonimidoyl]methyl]-4,4-difluoroazepan-1-yl]-5-(6-fluoro-3-pyridinyl)-4-methyl-N-[3-(methylsulfonimidoyl)phenyl]pyridine-3-carboxamide

2-[5-[[[3-[[2-[5-[[[3-[[2-(4,4-difluoroazepan-1-yl)-4-methyl-5-methylsulfonylpyridine-3-carbonyl]amino]phenyl]sulfonimidoyl]methyl]-4,4-difluoroazepan-1-yl]-4-methyl-5-(2-methyl-3-pyridinyl)pyridine-3-carbonyl]amino]phenyl]sulfonimidoyl]methyl]-4,4-difluoroazepan-1-yl]-5-(6-fluoro-3-pyridinyl)-4-methyl-N-[3-(methylsulfonimidoyl)phenyl]pyridine-3-carboxamide (PubChem CID 170206779) has the molecular formula C72H77F7N14O8S4 and a molecular weight of 1527.75 g/mol. Its IUPAC name is 2-[5-[[[3-[[2-[5-[[[3-[[2-(4,4-difluoroazepan-1-yl)-4-methyl-5-methylsulfonylpyridine-3-carbonyl]amino]phenyl]sulfonimidoyl]methyl]-4,4-difluoroazepan-1-yl]-4-methyl-5-(2-methyl-3-pyridinyl)pyridine-3-carbonyl]amino]phenyl]sulfonimidoyl]methyl]-4,4-difluoroazepan-1-yl]-5-(6-fluoro-3-pyridinyl)-4-methyl-N-[3-(methylsulfonimidoyl)phenyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-[5-[[[3-[[2-[5-[[[3-[[2-(4,4-difluoroazepan-1-yl)-4-methyl-5-methylsulfonylpyridine-3-carbonyl]amino]phenyl]sulfonimidoyl]methyl]-4,4-difluoroazepan-1-yl]-4-methyl-5-(2-methyl-3-pyridinyl)pyridine-3-carbonyl]amino]phenyl]sulfonimidoyl]methyl]-4,4-difluoroazepan-1-yl]-5-(6-fluoro-3-pyridinyl)-4-methyl-N-[3-(methylsulfonimidoyl)phenyl]pyridine-3-carboxamide
• PubChem CID: 170206779
• Molecular Formula: C72H77F7N14O8S4
• Molecular Weight: 1527.75 g/mol
• Exact Mass: 1526.48
• IUPAC Name: 2-[5-[[[3-[[2-[5-[[[3-[[2-(4,4-difluoroazepan-1-yl)-4-methyl-5-methylsulfonylpyridine-3-carbonyl]amino]phenyl]sulfonimidoyl]methyl]-4,4-difluoroazepan-1-yl]-4-methyl-5-(2-methyl-3-pyridinyl)pyridine-3-carbonyl]amino]phenyl]sulfonimidoyl]methyl]-4,4-difluoroazepan-1-yl]-5-(6-fluoro-3-pyridinyl)-4-methyl-N-[3-(methylsulfonimidoyl)phenyl]pyridine-3-carboxamide
• SMILES: [H]N=S(C)(=O)c1cccc(NC(=O)c2c(N3CCC(CS(=O)(=N[H])c4cccc(NC(=O)c5c(N6CCC(CS(=O)(=N[H])c7cccc(NC(=O)c8c(N9CCCC(F)(F)CC9)ncc(S(C)(=O)=O)c8C)c7)C(F)(F)CC6)ncc(-c6cccnc6C)c5C)c4)C(F)(F)CC3)ncc(-c3ccc(F)nc3)c2C)c1
• InChI: InChI=1S/C72H77F7N14O8S4/c1-43-57(47-19-20-60(73)84-37-47)38-85-64(61(43)67(94)88-50-12-7-15-53(34-50)102(5,80)97)92-29-21-48(71(76,77)25-32-92)41-104(81,100)54-16-8-13-51(35-54)89-68(95)62-44(2)58(56-18-10-27-83-46(56)4)39-86-65(62)93-30-22-49(72(78,79)26-33-93)42-105(82,101)55-17-9-14-52(36-55)90-69(96)63-45(3)59(103(6,98)99)40-87-66(63)91-28-11-23-70(74,75)24-31-91/h7-10,12-20,27,34-40,48-49,80-82H,11,21-26,28-33,41-42H2,1-6H3,(H,88,94)(H,89,95)(H,90,96)
• InChIKey: MNDXTYNBOVWGLM-UHFFFAOYSA-N
• XLogP: 14.10
• TPSA: 318.37 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 19
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1527.75
LogP ≤ 5	14.10
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[[3-[[2-[5-[[[3-[[2-(4,4-difluoroazepan-1-yl)-4-methyl-5-methylsulfonylpyridine-3-carbonyl]amino]phenyl]sulfonimidoyl]methyl]-4,4-difluoroazepan-1-yl]-4-methyl-5-(2-methyl-3-pyridinyl)pyridine-3-carbonyl]amino]phenyl]sulfonimidoyl]methyl]-4,4-difluoroazepan-1-yl]-5-(6-fluoro-3-pyridinyl)-4-methyl-N-[3-(methylsulfonimidoyl)phenyl]pyridine-3-carboxamide?

The IUPAC name of 2-[5-[[[3-[[2-[5-[[[3-[[2-(4,4-difluoroazepan-1-yl)-4-methyl-5-methylsulfonylpyridine-3-carbonyl]amino]phenyl]sulfonimidoyl]methyl]-4,4-difluoroazepan-1-yl]-4-methyl-5-(2-methyl-3-pyridinyl)pyridine-3-carbonyl]amino]phenyl]sulfonimidoyl]methyl]-4,4-difluoroazepan-1-yl]-5-(6-fluoro-3-pyridinyl)-4-methyl-N-[3-(methylsulfonimidoyl)phenyl]pyridine-3-carboxamide (CID 170206779) is 2-[5-[[[3-[[2-[5-[[[3-[[2-(4,4-difluoroazepan-1-yl)-4-methyl-5-methylsulfonylpyridine-3-carbonyl]amino]phenyl]sulfonimidoyl]methyl]-4,4-difluoroazepan-1-yl]-4-methyl-5-(2-methyl-3-pyridinyl)pyridine-3-carbonyl]amino]phenyl]sulfonimidoyl]methyl]-4,4-difluoroazepan-1-yl]-5-(6-fluoro-3-pyridinyl)-4-methyl-N-[3-(methylsulfonimidoyl)phenyl]pyridine-3-carboxamide.

What is the SMILES notation for 2-[5-[[[3-[[2-[5-[[[3-[[2-(4,4-difluoroazepan-1-yl)-4-methyl-5-methylsulfonylpyridine-3-carbonyl]amino]phenyl]sulfonimidoyl]methyl]-4,4-difluoroazepan-1-yl]-4-methyl-5-(2-methyl-3-pyridinyl)pyridine-3-carbonyl]amino]phenyl]sulfonimidoyl]methyl]-4,4-difluoroazepan-1-yl]-5-(6-fluoro-3-pyridinyl)-4-methyl-N-[3-(methylsulfonimidoyl)phenyl]pyridine-3-carboxamide?

The canonical SMILES for 2-[5-[[[3-[[2-[5-[[[3-[[2-(4,4-difluoroazepan-1-yl)-4-methyl-5-methylsulfonylpyridine-3-carbonyl]amino]phenyl]sulfonimidoyl]methyl]-4,4-difluoroazepan-1-yl]-4-methyl-5-(2-methyl-3-pyridinyl)pyridine-3-carbonyl]amino]phenyl]sulfonimidoyl]methyl]-4,4-difluoroazepan-1-yl]-5-(6-fluoro-3-pyridinyl)-4-methyl-N-[3-(methylsulfonimidoyl)phenyl]pyridine-3-carboxamide is [H]N=S(C)(=O)c1cccc(NC(=O)c2c(N3CCC(CS(=O)(=N[H])c4cccc(NC(=O)c5c(N6CCC(CS(=O)(=N[H])c7cccc(NC(=O)c8c(N9CCCC(F)(F)CC9)ncc(S(C)(=O)=O)c8C)c7)C(F)(F)CC6)ncc(-c6cccnc6C)c5C)c4)C(F)(F)CC3)ncc(-c3ccc(F)nc3)c2C)c1.

What is the InChIKey of 2-[5-[[[3-[[2-[5-[[[3-[[2-(4,4-difluoroazepan-1-yl)-4-methyl-5-methylsulfonylpyridine-3-carbonyl]amino]phenyl]sulfonimidoyl]methyl]-4,4-difluoroazepan-1-yl]-4-methyl-5-(2-methyl-3-pyridinyl)pyridine-3-carbonyl]amino]phenyl]sulfonimidoyl]methyl]-4,4-difluoroazepan-1-yl]-5-(6-fluoro-3-pyridinyl)-4-methyl-N-[3-(methylsulfonimidoyl)phenyl]pyridine-3-carboxamide?

The InChIKey is MNDXTYNBOVWGLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H77F7N14O8S4/c1-43-57(47-19-20-60(73)84-37-47)38-85-64(61(43)67(94)88-50-12-7-15-53(34-50)102(5,80)97)92-29-21-48(71(76,77)25-32-92)41-104(81,100)54-16-8-13-51(35-54)89-68(95)62-44(2)58(56-18-10-27-83-46(56)4)39-86-65(62)93-30-22-49(72(78,79)26-33-93)42-105(82,101)55-17-9-14-52(36-55)90-69(96)63-45(3)59(103(6,98)99)40-87-66(63)91-28-11-23-70(74,75)24-31-91/h7-10,12-20,27,34-40,48-49,80-82H,11,21-26,28-33,41-42H2,1-6H3,(H,88,94)(H,89,95)(H,90,96).

What are the key properties of 2-[5-[[[3-[[2-[5-[[[3-[[2-(4,4-difluoroazepan-1-yl)-4-methyl-5-methylsulfonylpyridine-3-carbonyl]amino]phenyl]sulfonimidoyl]methyl]-4,4-difluoroazepan-1-yl]-4-methyl-5-(2-methyl-3-pyridinyl)pyridine-3-carbonyl]amino]phenyl]sulfonimidoyl]methyl]-4,4-difluoroazepan-1-yl]-5-(6-fluoro-3-pyridinyl)-4-methyl-N-[3-(methylsulfonimidoyl)phenyl]pyridine-3-carboxamide?

2-[5-[[[3-[[2-[5-[[[3-[[2-(4,4-difluoroazepan-1-yl)-4-methyl-5-methylsulfonylpyridine-3-carbonyl]amino]phenyl]sulfonimidoyl]methyl]-4,4-difluoroazepan-1-yl]-4-methyl-5-(2-methyl-3-pyridinyl)pyridine-3-carbonyl]amino]phenyl]sulfonimidoyl]methyl]-4,4-difluoroazepan-1-yl]-5-(6-fluoro-3-pyridinyl)-4-methyl-N-[3-(methylsulfonimidoyl)phenyl]pyridine-3-carboxamide has a molecular weight of 1527.75 g/mol, XLogP of 14.10, 19 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[[3-[[2-[5-[[[3-[[2-(4,4-difluoroazepan-1-yl)-4-methyl-5-methylsulfonylpyridine-3-carbonyl]amino]phenyl]sulfonimidoyl]methyl]-4,4-difluoroazepan-1-yl]-4-methyl-5-(2-methyl-3-pyridinyl)pyridine-3-carbonyl]amino]phenyl]sulfonimidoyl]methyl]-4,4-difluoroazepan-1-yl]-5-(6-fluoro-3-pyridinyl)-4-methyl-N-[3-(methylsulfonimidoyl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 170206779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).