methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[5-chloro-4-[[6-[(2R)-4-formyl-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C40H44ClF3N8O6 — CID 129190223

About methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[5-chloro-4-[[6-[(2R)-4-formyl-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[5-chloro-4-[[6-[(2R)-4-formyl-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 129190223) has the molecular formula C40H44ClF3N8O6 and a molecular weight of 825.29 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[5-chloro-4-[[6-[(2R)-4-formyl-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[5-chloro-4-[[6-[(2R)-4-formyl-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 129190223
• Molecular Formula: C40H44ClF3N8O6
• Molecular Weight: 825.29 g/mol
• Exact Mass: 824.30
• IUPAC Name: methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[5-chloro-4-[[6-[(2R)-4-formyl-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1C[C@@H](C)C[C@H]1c1ncc(-c2ccc(-c3cc(Cl)c(NC(=O)c4ccc(N5CCN(C=O)C[C@H]5C)nc4)cc3OC(F)(F)F)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C40H44ClF3N8O6/c1-22(2)35(49-39(56)57-5)38(55)52-19-23(3)14-32(52)36-46-18-31(47-36)26-8-6-25(7-9-26)28-15-29(41)30(16-33(28)58-40(42,43)44)48-37(54)27-10-11-34(45-17-27)51-13-12-50(21-53)20-24(51)4/h6-11,15-18,21-24,32,35H,12-14,19-20H2,1-5H3,(H,46,47)(H,48,54)(H,49,56)/t23-,24+,32-,35-/m0/s1
• InChIKey: YYJHIHHARXHKRZ-DFPBKBRCSA-N
• XLogP: 6.90
• TPSA: 162.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.29
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[5-chloro-4-[[6-[(2R)-4-formyl-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 129190223) is methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[5-chloro-4-[[6-[(2R)-4-formyl-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[5-chloro-4-[[6-[(2R)-4-formyl-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1C[C@@H](C)C[C@H]1c1ncc(-c2ccc(-c3cc(Cl)c(NC(=O)c4ccc(N5CCN(C=O)C[C@H]5C)nc4)cc3OC(F)(F)F)cc2)[nH]1)C(C)C.

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

The InChIKey is YYJHIHHARXHKRZ-DFPBKBRCSA-N. The full InChI is InChI=1S/C40H44ClF3N8O6/c1-22(2)35(49-39(56)57-5)38(55)52-19-23(3)14-32(52)36-46-18-31(47-36)26-8-6-25(7-9-26)28-15-29(41)30(16-33(28)58-40(42,43)44)48-37(54)27-10-11-34(45-17-27)51-13-12-50(21-53)20-24(51)4/h6-11,15-18,21-24,32,35H,12-14,19-20H2,1-5H3,(H,46,47)(H,48,54)(H,49,56)/t23-,24+,32-,35-/m0/s1.

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

methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[5-chloro-4-[[6-[(2R)-4-formyl-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 825.29 g/mol, XLogP of 6.90, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[5-chloro-4-[[6-[(2R)-4-formyl-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 129190223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).