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

C48H58ClF3N8O7 — CID 123172714

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

methyl N-[2-[2-[5-[4-[5-chloro-4-[[6-[4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(2,6-dimethyloxan-4-yl)-2-oxoethyl]carbamate (PubChem CID 123172714) has the molecular formula C48H58ClF3N8O7 and a molecular weight of 951.49 g/mol. Its IUPAC name is methyl N-[2-[2-[5-[4-[5-chloro-4-[[6-[4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(2,6-dimethyloxan-4-yl)-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[2-[5-[4-[5-chloro-4-[[6-[4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(2,6-dimethyloxan-4-yl)-2-oxoethyl]carbamate
• PubChem CID: 123172714
• Molecular Formula: C48H58ClF3N8O7
• Molecular Weight: 951.49 g/mol
• Exact Mass: 950.41
• IUPAC Name: methyl N-[2-[2-[5-[4-[5-chloro-4-[[6-[4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(2,6-dimethyloxan-4-yl)-2-oxoethyl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CC(C)CC1c1ncc(-c2ccc(-c3cc(Cl)c(NC(=O)c4ccc(N5CCN(C(=O)C(C)(C)C)CC5C)nc4)cc3OC(F)(F)F)cc2)[nH]1)C1CC(C)OC(C)C1
• InChI: InChI=1S/C48H58ClF3N8O7/c1-26-17-38(60(24-26)44(62)41(57-46(64)65-8)33-18-28(3)66-29(4)19-33)42-54-23-37(55-42)31-11-9-30(10-12-31)34-20-35(49)36(21-39(34)67-48(50,51)52)56-43(61)32-13-14-40(53-22-32)59-16-15-58(25-27(59)2)45(63)47(5,6)7/h9-14,20-23,26-29,33,38,41H,15-19,24-25H2,1-8H3,(H,54,55)(H,56,61)(H,57,64)
• InChIKey: GSMAJGUERQVFHY-UHFFFAOYSA-N
• XLogP: 8.86
• TPSA: 171.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	951.49
LogP ≤ 5	8.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of methyl N-[2-[2-[5-[4-[5-chloro-4-[[6-[4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(2,6-dimethyloxan-4-yl)-2-oxoethyl]carbamate (CID 123172714) is methyl N-[2-[2-[5-[4-[5-chloro-4-[[6-[4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(2,6-dimethyloxan-4-yl)-2-oxoethyl]carbamate.

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

The canonical SMILES for methyl N-[2-[2-[5-[4-[5-chloro-4-[[6-[4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(2,6-dimethyloxan-4-yl)-2-oxoethyl]carbamate is COC(=O)NC(C(=O)N1CC(C)CC1c1ncc(-c2ccc(-c3cc(Cl)c(NC(=O)c4ccc(N5CCN(C(=O)C(C)(C)C)CC5C)nc4)cc3OC(F)(F)F)cc2)[nH]1)C1CC(C)OC(C)C1.

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

The InChIKey is GSMAJGUERQVFHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H58ClF3N8O7/c1-26-17-38(60(24-26)44(62)41(57-46(64)65-8)33-18-28(3)66-29(4)19-33)42-54-23-37(55-42)31-11-9-30(10-12-31)34-20-35(49)36(21-39(34)67-48(50,51)52)56-43(61)32-13-14-40(53-22-32)59-16-15-58(25-27(59)2)45(63)47(5,6)7/h9-14,20-23,26-29,33,38,41H,15-19,24-25H2,1-8H3,(H,54,55)(H,56,61)(H,57,64).

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

methyl N-[2-[2-[5-[4-[5-chloro-4-[[6-[4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(2,6-dimethyloxan-4-yl)-2-oxoethyl]carbamate has a molecular weight of 951.49 g/mol, XLogP of 8.86, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[2-[5-[4-[5-chloro-4-[[6-[4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(2,6-dimethyloxan-4-yl)-2-oxoethyl]carbamate is sourced from PubChem (CID 123172714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).