methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[[6-[(2R,5S)-2,5-dimethyl-4-(methylcarbamoyl)piperazin-1-yl]pyridine-3-carbonyl]amino]-5-fluoro-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C41H47F4N9O6 — CID 57334610

About methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[[6-[(2R,5S)-2,5-dimethyl-4-(methylcarbamoyl)piperazin-1-yl]pyridine-3-carbonyl]amino]-5-fluoro-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[[6-[(2R,5S)-2,5-dimethyl-4-(methylcarbamoyl)piperazin-1-yl]pyridine-3-carbonyl]amino]-5-fluoro-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 57334610) has the molecular formula C41H47F4N9O6 and a molecular weight of 837.88 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[[6-[(2R,5S)-2,5-dimethyl-4-(methylcarbamoyl)piperazin-1-yl]pyridine-3-carbonyl]amino]-5-fluoro-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[[6-[(2R,5S)-2,5-dimethyl-4-(methylcarbamoyl)piperazin-1-yl]pyridine-3-carbonyl]amino]-5-fluoro-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 57334610
• Molecular Formula: C41H47F4N9O6
• Molecular Weight: 837.88 g/mol
• Exact Mass: 837.36
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[[6-[(2R,5S)-2,5-dimethyl-4-(methylcarbamoyl)piperazin-1-yl]pyridine-3-carbonyl]amino]-5-fluoro-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CNC(=O)N1C[C@@H](C)N(c2ccc(C(=O)Nc3cc(OC(F)(F)F)c(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4)cc3F)cn2)C[C@@H]1C
• InChI: InChI=1S/C41H47F4N9O6/c1-22(2)35(51-40(58)59-6)38(56)52-15-7-8-32(52)36-48-19-31(49-36)26-11-9-25(10-12-26)28-16-29(42)30(17-33(28)60-41(43,44)45)50-37(55)27-13-14-34(47-18-27)53-20-24(4)54(21-23(53)3)39(57)46-5/h9-14,16-19,22-24,32,35H,7-8,15,20-21H2,1-6H3,(H,46,57)(H,48,49)(H,50,55)(H,51,58)/t23-,24+,32+,35+/m1/s1
• InChIKey: XPHJWJDWJOZITJ-ATEOZZLUSA-N
• XLogP: 6.71
• TPSA: 174.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	837.88
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[[6-[(2R,5S)-2,5-dimethyl-4-(methylcarbamoyl)piperazin-1-yl]pyridine-3-carbonyl]amino]-5-fluoro-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[[6-[(2R,5S)-2,5-dimethyl-4-(methylcarbamoyl)piperazin-1-yl]pyridine-3-carbonyl]amino]-5-fluoro-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 57334610) is methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[[6-[(2R,5S)-2,5-dimethyl-4-(methylcarbamoyl)piperazin-1-yl]pyridine-3-carbonyl]amino]-5-fluoro-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[[6-[(2R,5S)-2,5-dimethyl-4-(methylcarbamoyl)piperazin-1-yl]pyridine-3-carbonyl]amino]-5-fluoro-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[[6-[(2R,5S)-2,5-dimethyl-4-(methylcarbamoyl)piperazin-1-yl]pyridine-3-carbonyl]amino]-5-fluoro-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CNC(=O)N1C[C@@H](C)N(c2ccc(C(=O)Nc3cc(OC(F)(F)F)c(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4)cc3F)cn2)C[C@@H]1C.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[[6-[(2R,5S)-2,5-dimethyl-4-(methylcarbamoyl)piperazin-1-yl]pyridine-3-carbonyl]amino]-5-fluoro-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is XPHJWJDWJOZITJ-ATEOZZLUSA-N. The full InChI is InChI=1S/C41H47F4N9O6/c1-22(2)35(51-40(58)59-6)38(56)52-15-7-8-32(52)36-48-19-31(49-36)26-11-9-25(10-12-26)28-16-29(42)30(17-33(28)60-41(43,44)45)50-37(55)27-13-14-34(47-18-27)53-20-24(4)54(21-23(53)3)39(57)46-5/h9-14,16-19,22-24,32,35H,7-8,15,20-21H2,1-6H3,(H,46,57)(H,48,49)(H,50,55)(H,51,58)/t23-,24+,32+,35+/m1/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[[6-[(2R,5S)-2,5-dimethyl-4-(methylcarbamoyl)piperazin-1-yl]pyridine-3-carbonyl]amino]-5-fluoro-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[[6-[(2R,5S)-2,5-dimethyl-4-(methylcarbamoyl)piperazin-1-yl]pyridine-3-carbonyl]amino]-5-fluoro-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 837.88 g/mol, XLogP of 6.71, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[[6-[(2R,5S)-2,5-dimethyl-4-(methylcarbamoyl)piperazin-1-yl]pyridine-3-carbonyl]amino]-5-fluoro-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 57334610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).