methyl 4-[(1S)-1-[[1-[[3-[[7-[[(1S)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl]methyl]phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate

C42H40F6N8O6 — CID 129047424

About methyl 4-[(1S)-1-[[1-[[3-[[7-[[(1S)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl]methyl]phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate

methyl 4-[(1S)-1-[[1-[[3-[[7-[[(1S)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl]methyl]phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate (PubChem CID 129047424) has the molecular formula C42H40F6N8O6 and a molecular weight of 866.82 g/mol. Its IUPAC name is methyl 4-[(1S)-1-[[1-[[3-[[7-[[(1S)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl]methyl]phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(1S)-1-[[1-[[3-[[7-[[(1S)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl]methyl]phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate
• PubChem CID: 129047424
• Molecular Formula: C42H40F6N8O6
• Molecular Weight: 866.82 g/mol
• Exact Mass: 866.30
• IUPAC Name: methyl 4-[(1S)-1-[[1-[[3-[[7-[[(1S)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl]methyl]phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate
• SMILES: COC(=O)c1ccc([C@H](C)NC(=O)c2c(C(F)(F)F)nn3c2N(Cc2cccc(CN4CCn5nc(C(F)(F)F)c(C(=O)N[C@@H](C)c6ccc(C(=O)OC)cc6)c54)c2)CC3)cc1
• InChI: InChI=1S/C42H40F6N8O6/c1-23(27-8-12-29(13-9-27)39(59)61-3)49-35(57)31-33(41(43,44)45)51-55-18-16-53(37(31)55)21-25-6-5-7-26(20-25)22-54-17-19-56-38(54)32(34(52-56)42(46,47)48)36(58)50-24(2)28-10-14-30(15-11-28)40(60)62-4/h5-15,20,23-24H,16-19,21-22H2,1-4H3,(H,49,57)(H,50,58)/t23-,24-/m0/s1
• InChIKey: BJQQOSLIOGBTRU-ZEQRLZLVSA-N
• XLogP: 6.71
• TPSA: 152.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	866.82
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1S)-1-[[1-[[3-[[7-[[(1S)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl]methyl]phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate?

The IUPAC name of methyl 4-[(1S)-1-[[1-[[3-[[7-[[(1S)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl]methyl]phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate (CID 129047424) is methyl 4-[(1S)-1-[[1-[[3-[[7-[[(1S)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl]methyl]phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate.

What is the SMILES notation for methyl 4-[(1S)-1-[[1-[[3-[[7-[[(1S)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl]methyl]phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate?

The canonical SMILES for methyl 4-[(1S)-1-[[1-[[3-[[7-[[(1S)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl]methyl]phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate is COC(=O)c1ccc([C@H](C)NC(=O)c2c(C(F)(F)F)nn3c2N(Cc2cccc(CN4CCn5nc(C(F)(F)F)c(C(=O)N[C@@H](C)c6ccc(C(=O)OC)cc6)c54)c2)CC3)cc1.

What is the InChIKey of methyl 4-[(1S)-1-[[1-[[3-[[7-[[(1S)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl]methyl]phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate?

The InChIKey is BJQQOSLIOGBTRU-ZEQRLZLVSA-N. The full InChI is InChI=1S/C42H40F6N8O6/c1-23(27-8-12-29(13-9-27)39(59)61-3)49-35(57)31-33(41(43,44)45)51-55-18-16-53(37(31)55)21-25-6-5-7-26(20-25)22-54-17-19-56-38(54)32(34(52-56)42(46,47)48)36(58)50-24(2)28-10-14-30(15-11-28)40(60)62-4/h5-15,20,23-24H,16-19,21-22H2,1-4H3,(H,49,57)(H,50,58)/t23-,24-/m0/s1.

What are the key properties of methyl 4-[(1S)-1-[[1-[[3-[[7-[[(1S)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl]methyl]phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate?

methyl 4-[(1S)-1-[[1-[[3-[[7-[[(1S)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl]methyl]phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate has a molecular weight of 866.82 g/mol, XLogP of 6.71, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(1S)-1-[[1-[[3-[[7-[[(1S)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl]methyl]phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate is sourced from PubChem (CID 129047424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).