methyl 5-[1-[6-[(3,6-difluoro-2-methoxycarbonylphenyl)carbamoyl]pyridazin-3-yl]imidazol-4-yl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-3,4-dimethylbenzoate

C34H26F2N10O6 — CID 159545642

About methyl 5-[1-[6-[(3,6-difluoro-2-methoxycarbonylphenyl)carbamoyl]pyridazin-3-yl]imidazol-4-yl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-3,4-dimethylbenzoate

methyl 5-[1-[6-[(3,6-difluoro-2-methoxycarbonylphenyl)carbamoyl]pyridazin-3-yl]imidazol-4-yl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-3,4-dimethylbenzoate (PubChem CID 159545642) has the molecular formula C34H26F2N10O6 and a molecular weight of 708.64 g/mol. Its IUPAC name is methyl 5-[1-[6-[(3,6-difluoro-2-methoxycarbonylphenyl)carbamoyl]pyridazin-3-yl]imidazol-4-yl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-3,4-dimethylbenzoate.

Molecular Properties

• Compound Name: methyl 5-[1-[6-[(3,6-difluoro-2-methoxycarbonylphenyl)carbamoyl]pyridazin-3-yl]imidazol-4-yl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-3,4-dimethylbenzoate
• PubChem CID: 159545642
• Molecular Formula: C34H26F2N10O6
• Molecular Weight: 708.64 g/mol
• Exact Mass: 708.20
• IUPAC Name: methyl 5-[1-[6-[(3,6-difluoro-2-methoxycarbonylphenyl)carbamoyl]pyridazin-3-yl]imidazol-4-yl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-3,4-dimethylbenzoate
• SMILES: COC(=O)c1cc(-c2cn(-c3ccc(C(=O)Nc4c(F)ccc(F)c4C(=O)OC)nn3)cn2)c(C)c(C)c1NC(=O)c1ccc(-n2ccnc2)nn1
• InChI: InChI=1S/C34H26F2N10O6/c1-17-18(2)29(39-31(47)23-7-9-26(43-41-23)45-12-11-37-15-45)20(33(49)51-3)13-19(17)25-14-46(16-38-25)27-10-8-24(42-44-27)32(48)40-30-22(36)6-5-21(35)28(30)34(50)52-4/h5-16H,1-4H3,(H,39,47)(H,40,48)
• InChIKey: METNCLRZEOHJGX-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 198.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.64
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of methyl 5-[1-[6-[(3,6-difluoro-2-methoxycarbonylphenyl)carbamoyl]pyridazin-3-yl]imidazol-4-yl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-3,4-dimethylbenzoate?

The IUPAC name of methyl 5-[1-[6-[(3,6-difluoro-2-methoxycarbonylphenyl)carbamoyl]pyridazin-3-yl]imidazol-4-yl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-3,4-dimethylbenzoate (CID 159545642) is methyl 5-[1-[6-[(3,6-difluoro-2-methoxycarbonylphenyl)carbamoyl]pyridazin-3-yl]imidazol-4-yl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-3,4-dimethylbenzoate.

What is the SMILES notation for methyl 5-[1-[6-[(3,6-difluoro-2-methoxycarbonylphenyl)carbamoyl]pyridazin-3-yl]imidazol-4-yl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-3,4-dimethylbenzoate?

The canonical SMILES for methyl 5-[1-[6-[(3,6-difluoro-2-methoxycarbonylphenyl)carbamoyl]pyridazin-3-yl]imidazol-4-yl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-3,4-dimethylbenzoate is COC(=O)c1cc(-c2cn(-c3ccc(C(=O)Nc4c(F)ccc(F)c4C(=O)OC)nn3)cn2)c(C)c(C)c1NC(=O)c1ccc(-n2ccnc2)nn1.

What is the InChIKey of methyl 5-[1-[6-[(3,6-difluoro-2-methoxycarbonylphenyl)carbamoyl]pyridazin-3-yl]imidazol-4-yl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-3,4-dimethylbenzoate?

The InChIKey is METNCLRZEOHJGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26F2N10O6/c1-17-18(2)29(39-31(47)23-7-9-26(43-41-23)45-12-11-37-15-45)20(33(49)51-3)13-19(17)25-14-46(16-38-25)27-10-8-24(42-44-27)32(48)40-30-22(36)6-5-21(35)28(30)34(50)52-4/h5-16H,1-4H3,(H,39,47)(H,40,48).

What are the key properties of methyl 5-[1-[6-[(3,6-difluoro-2-methoxycarbonylphenyl)carbamoyl]pyridazin-3-yl]imidazol-4-yl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-3,4-dimethylbenzoate?

methyl 5-[1-[6-[(3,6-difluoro-2-methoxycarbonylphenyl)carbamoyl]pyridazin-3-yl]imidazol-4-yl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-3,4-dimethylbenzoate has a molecular weight of 708.64 g/mol, XLogP of 4.28, 9 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[1-[6-[(3,6-difluoro-2-methoxycarbonylphenyl)carbamoyl]pyridazin-3-yl]imidazol-4-yl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-3,4-dimethylbenzoate is sourced from PubChem (CID 159545642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).