methyl N-[2-[2-[4-[4-[5-chloro-4-[[6-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-5-fluoro-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate

C40H43ClF4N8O6 — CID 134568095

About methyl N-[2-[2-[4-[4-[5-chloro-4-[[6-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-5-fluoro-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate

methyl N-[2-[2-[4-[4-[5-chloro-4-[[6-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-5-fluoro-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 134568095) has the molecular formula C40H43ClF4N8O6 and a molecular weight of 843.28 g/mol. Its IUPAC name is methyl N-[2-[2-[4-[4-[5-chloro-4-[[6-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-5-fluoro-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[2-[4-[4-[5-chloro-4-[[6-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-5-fluoro-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate
• PubChem CID: 134568095
• Molecular Formula: C40H43ClF4N8O6
• Molecular Weight: 843.28 g/mol
• Exact Mass: 842.29
• IUPAC Name: methyl N-[2-[2-[4-[4-[5-chloro-4-[[6-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-5-fluoro-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate
• SMILES: COC(=O)NCC(=O)N1CC(C)CC1c1nc(-c2ccc(-c3cc(Cl)c(NC(=O)c4ccc(N5CCN(C(=O)C(C)(C)C)CC5)nc4)cc3OC(F)(F)F)cc2)c(F)[nH]1
• InChI: InChI=1S/C40H43ClF4N8O6/c1-22-16-29(53(21-22)32(54)20-47-38(57)58-5)35-49-33(34(42)50-35)24-8-6-23(7-9-24)26-17-27(41)28(18-30(26)59-40(43,44)45)48-36(55)25-10-11-31(46-19-25)51-12-14-52(15-13-51)37(56)39(2,3)4/h6-11,17-19,22,29H,12-16,20-21H2,1-5H3,(H,47,57)(H,48,55)(H,49,50)
• InChIKey: YMBHALNGPQWMMJ-UHFFFAOYSA-N
• XLogP: 7.04
• TPSA: 162.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.28
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[2-[4-[4-[5-chloro-4-[[6-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-5-fluoro-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate?

The IUPAC name of methyl N-[2-[2-[4-[4-[5-chloro-4-[[6-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-5-fluoro-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate (CID 134568095) is methyl N-[2-[2-[4-[4-[5-chloro-4-[[6-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-5-fluoro-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate.

What is the SMILES notation for methyl N-[2-[2-[4-[4-[5-chloro-4-[[6-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-5-fluoro-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate?

The canonical SMILES for methyl N-[2-[2-[4-[4-[5-chloro-4-[[6-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-5-fluoro-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate is COC(=O)NCC(=O)N1CC(C)CC1c1nc(-c2ccc(-c3cc(Cl)c(NC(=O)c4ccc(N5CCN(C(=O)C(C)(C)C)CC5)nc4)cc3OC(F)(F)F)cc2)c(F)[nH]1.

What is the InChIKey of methyl N-[2-[2-[4-[4-[5-chloro-4-[[6-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-5-fluoro-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate?

The InChIKey is YMBHALNGPQWMMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H43ClF4N8O6/c1-22-16-29(53(21-22)32(54)20-47-38(57)58-5)35-49-33(34(42)50-35)24-8-6-23(7-9-24)26-17-27(41)28(18-30(26)59-40(43,44)45)48-36(55)25-10-11-31(46-19-25)51-12-14-52(15-13-51)37(56)39(2,3)4/h6-11,17-19,22,29H,12-16,20-21H2,1-5H3,(H,47,57)(H,48,55)(H,49,50).

What are the key properties of methyl N-[2-[2-[4-[4-[5-chloro-4-[[6-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-5-fluoro-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate?

methyl N-[2-[2-[4-[4-[5-chloro-4-[[6-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-5-fluoro-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 843.28 g/mol, XLogP of 7.04, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[2-[4-[4-[5-chloro-4-[[6-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-5-fluoro-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 134568095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).