methyl N-[(2S)-1-[2-[5-[4-[5-chloro-4-[[6-[4-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C44H50ClF3N8O5 — CID 67495911

About methyl N-[(2S)-1-[2-[5-[4-[5-chloro-4-[[6-[4-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[2-[5-[4-[5-chloro-4-[[6-[4-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 67495911) has the molecular formula C44H50ClF3N8O5 and a molecular weight of 863.38 g/mol. Its IUPAC name is methyl N-[(2S)-1-[2-[5-[4-[5-chloro-4-[[6-[4-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[2-[5-[4-[5-chloro-4-[[6-[4-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 67495911
• Molecular Formula: C44H50ClF3N8O5
• Molecular Weight: 863.38 g/mol
• Exact Mass: 862.35
• IUPAC Name: methyl N-[(2S)-1-[2-[5-[4-[5-chloro-4-[[6-[4-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCCC1c1ncc(-c2ccc(-c3cc(Cl)c(NC(=O)c4ccc(N5CCN(C(=O)[C@H]6CC6(C)C)CC5C)nc4)cc3C(F)(F)F)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C44H50ClF3N8O5/c1-24(2)37(53-42(60)61-6)41(59)56-15-7-8-35(56)38-50-22-34(51-38)27-11-9-26(10-12-27)29-18-32(45)33(19-30(29)44(46,47)48)52-39(57)28-13-14-36(49-21-28)55-17-16-54(23-25(55)3)40(58)31-20-43(31,4)5/h9-14,18-19,21-22,24-25,31,35,37H,7-8,15-17,20,23H2,1-6H3,(H,50,51)(H,52,57)(H,53,60)/t25?,31-,35?,37+/m1/s1
• InChIKey: JOKXXYIBOISACM-WNKNSQNGSA-N
• XLogP: 8.19
• TPSA: 152.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	863.38
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl N-[(2S)-1-[2-[5-[4-[5-chloro-4-[[6-[4-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 67495911) is methyl N-[(2S)-1-[2-[5-[4-[5-chloro-4-[[6-[4-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethyl)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-[2-[5-[4-[5-chloro-4-[[6-[4-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[2-[5-[4-[5-chloro-4-[[6-[4-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCCC1c1ncc(-c2ccc(-c3cc(Cl)c(NC(=O)c4ccc(N5CCN(C(=O)[C@H]6CC6(C)C)CC5C)nc4)cc3C(F)(F)F)cc2)[nH]1)C(C)C.

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

The InChIKey is JOKXXYIBOISACM-WNKNSQNGSA-N. The full InChI is InChI=1S/C44H50ClF3N8O5/c1-24(2)37(53-42(60)61-6)41(59)56-15-7-8-35(56)38-50-22-34(51-38)27-11-9-26(10-12-27)29-18-32(45)33(19-30(29)44(46,47)48)52-39(57)28-13-14-36(49-21-28)55-17-16-54(23-25(55)3)40(58)31-20-43(31,4)5/h9-14,18-19,21-22,24-25,31,35,37H,7-8,15-17,20,23H2,1-6H3,(H,50,51)(H,52,57)(H,53,60)/t25?,31-,35?,37+/m1/s1.

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

methyl N-[(2S)-1-[2-[5-[4-[5-chloro-4-[[6-[4-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 863.38 g/mol, XLogP of 8.19, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[2-[5-[4-[5-chloro-4-[[6-[4-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 67495911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).