3-[4-[2-chloro-4-[[5-[2,3-difluoro-4-[5-methyl-1-[2-oxo-2-(pyridin-2-ylamino)ethyl]pyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]pentyl-dimethylazanium

C41H46ClF2N10O4+ — CID 166473825

About 3-[4-[2-chloro-4-[[5-[2,3-difluoro-4-[5-methyl-1-[2-oxo-2-(pyridin-2-ylamino)ethyl]pyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]pentyl-dimethylazanium

3-[4-[2-chloro-4-[[5-[2,3-difluoro-4-[5-methyl-1-[2-oxo-2-(pyridin-2-ylamino)ethyl]pyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]pentyl-dimethylazanium (PubChem CID 166473825) has the molecular formula C41H46ClF2N10O4+ and a molecular weight of 816.33 g/mol. Its IUPAC name is 3-[4-[2-chloro-4-[[5-[2,3-difluoro-4-[5-methyl-1-[2-oxo-2-(pyridin-2-ylamino)ethyl]pyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]pentyl-dimethylazanium.

Molecular Properties

• Compound Name: 3-[4-[2-chloro-4-[[5-[2,3-difluoro-4-[5-methyl-1-[2-oxo-2-(pyridin-2-ylamino)ethyl]pyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]pentyl-dimethylazanium
• PubChem CID: 166473825
• Molecular Formula: C41H46ClF2N10O4+
• Molecular Weight: 816.33 g/mol
• Exact Mass: 815.34
• IUPAC Name: 3-[4-[2-chloro-4-[[5-[2,3-difluoro-4-[5-methyl-1-[2-oxo-2-(pyridin-2-ylamino)ethyl]pyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]pentyl-dimethylazanium
• SMILES: CCC(CC[NH+](C)C)C(=O)N1CCN(C(=O)c2ccc(NC(=O)c3ncc(-c4ccc(-c5cnn(CC(=O)Nc6ccccn6)c5C)c(F)c4F)n3C)cc2Cl)CC1
• InChI: InChI=1S/C41H45ClF2N10O4/c1-6-26(14-16-50(3)4)40(57)52-17-19-53(20-18-52)41(58)29-11-10-27(21-32(29)42)48-39(56)38-46-23-33(51(38)5)30-13-12-28(36(43)37(30)44)31-22-47-54(25(31)2)24-35(55)49-34-9-7-8-15-45-34/h7-13,15,21-23,26H,6,14,16-20,24H2,1-5H3,(H,48,56)(H,45,49,55)/p+1
• InChIKey: LCIISTHOEGTIHS-UHFFFAOYSA-O
• XLogP: 4.32
• TPSA: 151.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	816.33
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-chloro-4-[[5-[2,3-difluoro-4-[5-methyl-1-[2-oxo-2-(pyridin-2-ylamino)ethyl]pyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]pentyl-dimethylazanium?

The IUPAC name of 3-[4-[2-chloro-4-[[5-[2,3-difluoro-4-[5-methyl-1-[2-oxo-2-(pyridin-2-ylamino)ethyl]pyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]pentyl-dimethylazanium (CID 166473825) is 3-[4-[2-chloro-4-[[5-[2,3-difluoro-4-[5-methyl-1-[2-oxo-2-(pyridin-2-ylamino)ethyl]pyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]pentyl-dimethylazanium.

What is the SMILES notation for 3-[4-[2-chloro-4-[[5-[2,3-difluoro-4-[5-methyl-1-[2-oxo-2-(pyridin-2-ylamino)ethyl]pyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]pentyl-dimethylazanium?

The canonical SMILES for 3-[4-[2-chloro-4-[[5-[2,3-difluoro-4-[5-methyl-1-[2-oxo-2-(pyridin-2-ylamino)ethyl]pyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]pentyl-dimethylazanium is CCC(CC[NH+](C)C)C(=O)N1CCN(C(=O)c2ccc(NC(=O)c3ncc(-c4ccc(-c5cnn(CC(=O)Nc6ccccn6)c5C)c(F)c4F)n3C)cc2Cl)CC1.

What is the InChIKey of 3-[4-[2-chloro-4-[[5-[2,3-difluoro-4-[5-methyl-1-[2-oxo-2-(pyridin-2-ylamino)ethyl]pyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]pentyl-dimethylazanium?

The InChIKey is LCIISTHOEGTIHS-UHFFFAOYSA-O. The full InChI is InChI=1S/C41H45ClF2N10O4/c1-6-26(14-16-50(3)4)40(57)52-17-19-53(20-18-52)41(58)29-11-10-27(21-32(29)42)48-39(56)38-46-23-33(51(38)5)30-13-12-28(36(43)37(30)44)31-22-47-54(25(31)2)24-35(55)49-34-9-7-8-15-45-34/h7-13,15,21-23,26H,6,14,16-20,24H2,1-5H3,(H,48,56)(H,45,49,55)/p+1.

What are the key properties of 3-[4-[2-chloro-4-[[5-[2,3-difluoro-4-[5-methyl-1-[2-oxo-2-(pyridin-2-ylamino)ethyl]pyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]pentyl-dimethylazanium?

3-[4-[2-chloro-4-[[5-[2,3-difluoro-4-[5-methyl-1-[2-oxo-2-(pyridin-2-ylamino)ethyl]pyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]pentyl-dimethylazanium has a molecular weight of 816.33 g/mol, XLogP of 4.32, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-chloro-4-[[5-[2,3-difluoro-4-[5-methyl-1-[2-oxo-2-(pyridin-2-ylamino)ethyl]pyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]pentyl-dimethylazanium is sourced from PubChem (CID 166473825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).