[[5-chloro-3-(4,4-difluoroazepan-1-yl)pyrazine-2-carbonyl]-(2-sulfamoyl-4-pyridinyl)amino] N-[[4-[[5-chloro-3-(4,4-difluoroazepan-1-yl)pyrazine-2-carbonyl]amino]-2-pyridinyl]sulfonyl]-N-(2,4,4-trimethylpentan-2-yl)carbamate

C41H48Cl2F4N12O8S2 — CID 167313471

About [[5-chloro-3-(4,4-difluoroazepan-1-yl)pyrazine-2-carbonyl]-(2-sulfamoyl-4-pyridinyl)amino] N-[[4-[[5-chloro-3-(4,4-difluoroazepan-1-yl)pyrazine-2-carbonyl]amino]-2-pyridinyl]sulfonyl]-N-(2,4,4-trimethylpentan-2-yl)carbamate

[[5-chloro-3-(4,4-difluoroazepan-1-yl)pyrazine-2-carbonyl]-(2-sulfamoyl-4-pyridinyl)amino] N-[[4-[[5-chloro-3-(4,4-difluoroazepan-1-yl)pyrazine-2-carbonyl]amino]-2-pyridinyl]sulfonyl]-N-(2,4,4-trimethylpentan-2-yl)carbamate (PubChem CID 167313471) has the molecular formula C41H48Cl2F4N12O8S2 and a molecular weight of 1047.94 g/mol. Its IUPAC name is [[5-chloro-3-(4,4-difluoroazepan-1-yl)pyrazine-2-carbonyl]-(2-sulfamoyl-4-pyridinyl)amino] N-[[4-[[5-chloro-3-(4,4-difluoroazepan-1-yl)pyrazine-2-carbonyl]amino]-2-pyridinyl]sulfonyl]-N-(2,4,4-trimethylpentan-2-yl)carbamate.

Molecular Properties

• Compound Name: [[5-chloro-3-(4,4-difluoroazepan-1-yl)pyrazine-2-carbonyl]-(2-sulfamoyl-4-pyridinyl)amino] N-[[4-[[5-chloro-3-(4,4-difluoroazepan-1-yl)pyrazine-2-carbonyl]amino]-2-pyridinyl]sulfonyl]-N-(2,4,4-trimethylpentan-2-yl)carbamate
• PubChem CID: 167313471
• Molecular Formula: C41H48Cl2F4N12O8S2
• Molecular Weight: 1047.94 g/mol
• Exact Mass: 1046.25
• IUPAC Name: [[5-chloro-3-(4,4-difluoroazepan-1-yl)pyrazine-2-carbonyl]-(2-sulfamoyl-4-pyridinyl)amino] N-[[4-[[5-chloro-3-(4,4-difluoroazepan-1-yl)pyrazine-2-carbonyl]amino]-2-pyridinyl]sulfonyl]-N-(2,4,4-trimethylpentan-2-yl)carbamate
• SMILES: CC(C)(C)CC(C)(C)N(C(=O)ON(C(=O)c1ncc(Cl)nc1N1CCCC(F)(F)CC1)c1ccnc(S(N)(=O)=O)c1)S(=O)(=O)c1cc(NC(=O)c2ncc(Cl)nc2N2CCCC(F)(F)CC2)ccn1
• InChI: InChI=1S/C41H48Cl2F4N12O8S2/c1-38(2,3)24-39(4,5)59(69(65,66)30-20-25(8-14-50-30)53-35(60)31-33(54-27(42)22-51-31)56-16-6-10-40(44,45)12-18-56)37(62)67-58(26-9-15-49-29(21-26)68(48,63)64)36(61)32-34(55-28(43)23-52-32)57-17-7-11-41(46,47)13-19-57/h8-9,14-15,20-23H,6-7,10-13,16-19,24H2,1-5H3,(H2,48,63,64)(H,50,53,60)
• InChIKey: WGVWDCLEWNRFSS-UHFFFAOYSA-N
• XLogP: 7.12
• TPSA: 257.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1047.94
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[5-chloro-3-(4,4-difluoroazepan-1-yl)pyrazine-2-carbonyl]-(2-sulfamoyl-4-pyridinyl)amino] N-[[4-[[5-chloro-3-(4,4-difluoroazepan-1-yl)pyrazine-2-carbonyl]amino]-2-pyridinyl]sulfonyl]-N-(2,4,4-trimethylpentan-2-yl)carbamate?

The IUPAC name of [[5-chloro-3-(4,4-difluoroazepan-1-yl)pyrazine-2-carbonyl]-(2-sulfamoyl-4-pyridinyl)amino] N-[[4-[[5-chloro-3-(4,4-difluoroazepan-1-yl)pyrazine-2-carbonyl]amino]-2-pyridinyl]sulfonyl]-N-(2,4,4-trimethylpentan-2-yl)carbamate (CID 167313471) is [[5-chloro-3-(4,4-difluoroazepan-1-yl)pyrazine-2-carbonyl]-(2-sulfamoyl-4-pyridinyl)amino] N-[[4-[[5-chloro-3-(4,4-difluoroazepan-1-yl)pyrazine-2-carbonyl]amino]-2-pyridinyl]sulfonyl]-N-(2,4,4-trimethylpentan-2-yl)carbamate.

What is the SMILES notation for [[5-chloro-3-(4,4-difluoroazepan-1-yl)pyrazine-2-carbonyl]-(2-sulfamoyl-4-pyridinyl)amino] N-[[4-[[5-chloro-3-(4,4-difluoroazepan-1-yl)pyrazine-2-carbonyl]amino]-2-pyridinyl]sulfonyl]-N-(2,4,4-trimethylpentan-2-yl)carbamate?

The canonical SMILES for [[5-chloro-3-(4,4-difluoroazepan-1-yl)pyrazine-2-carbonyl]-(2-sulfamoyl-4-pyridinyl)amino] N-[[4-[[5-chloro-3-(4,4-difluoroazepan-1-yl)pyrazine-2-carbonyl]amino]-2-pyridinyl]sulfonyl]-N-(2,4,4-trimethylpentan-2-yl)carbamate is CC(C)(C)CC(C)(C)N(C(=O)ON(C(=O)c1ncc(Cl)nc1N1CCCC(F)(F)CC1)c1ccnc(S(N)(=O)=O)c1)S(=O)(=O)c1cc(NC(=O)c2ncc(Cl)nc2N2CCCC(F)(F)CC2)ccn1.

What is the InChIKey of [[5-chloro-3-(4,4-difluoroazepan-1-yl)pyrazine-2-carbonyl]-(2-sulfamoyl-4-pyridinyl)amino] N-[[4-[[5-chloro-3-(4,4-difluoroazepan-1-yl)pyrazine-2-carbonyl]amino]-2-pyridinyl]sulfonyl]-N-(2,4,4-trimethylpentan-2-yl)carbamate?

The InChIKey is WGVWDCLEWNRFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H48Cl2F4N12O8S2/c1-38(2,3)24-39(4,5)59(69(65,66)30-20-25(8-14-50-30)53-35(60)31-33(54-27(42)22-51-31)56-16-6-10-40(44,45)12-18-56)37(62)67-58(26-9-15-49-29(21-26)68(48,63)64)36(61)32-34(55-28(43)23-52-32)57-17-7-11-41(46,47)13-19-57/h8-9,14-15,20-23H,6-7,10-13,16-19,24H2,1-5H3,(H2,48,63,64)(H,50,53,60).

What are the key properties of [[5-chloro-3-(4,4-difluoroazepan-1-yl)pyrazine-2-carbonyl]-(2-sulfamoyl-4-pyridinyl)amino] N-[[4-[[5-chloro-3-(4,4-difluoroazepan-1-yl)pyrazine-2-carbonyl]amino]-2-pyridinyl]sulfonyl]-N-(2,4,4-trimethylpentan-2-yl)carbamate?

[[5-chloro-3-(4,4-difluoroazepan-1-yl)pyrazine-2-carbonyl]-(2-sulfamoyl-4-pyridinyl)amino] N-[[4-[[5-chloro-3-(4,4-difluoroazepan-1-yl)pyrazine-2-carbonyl]amino]-2-pyridinyl]sulfonyl]-N-(2,4,4-trimethylpentan-2-yl)carbamate has a molecular weight of 1047.94 g/mol, XLogP of 7.12, 11 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [[5-chloro-3-(4,4-difluoroazepan-1-yl)pyrazine-2-carbonyl]-(2-sulfamoyl-4-pyridinyl)amino] N-[[4-[[5-chloro-3-(4,4-difluoroazepan-1-yl)pyrazine-2-carbonyl]amino]-2-pyridinyl]sulfonyl]-N-(2,4,4-trimethylpentan-2-yl)carbamate is sourced from PubChem (CID 167313471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).