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

C43H48F3N9O5 — CID 145296808

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

methyl 4-[(1S)-1-[[hydroxy-[1-[[3-[[7-[1-[[(1S)-1-(4-methoxycarbonylphenyl)ethyl]amino]ethenyl]-6-(methylamino)-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl]methyl]phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazol-7-yl]methyl]amino]ethyl]benzoate (PubChem CID 145296808) has the molecular formula C43H48F3N9O5 and a molecular weight of 827.91 g/mol. Its IUPAC name is methyl 4-[(1S)-1-[[hydroxy-[1-[[3-[[7-[1-[[(1S)-1-(4-methoxycarbonylphenyl)ethyl]amino]ethenyl]-6-(methylamino)-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl]methyl]phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazol-7-yl]methyl]amino]ethyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(1S)-1-[[hydroxy-[1-[[3-[[7-[1-[[(1S)-1-(4-methoxycarbonylphenyl)ethyl]amino]ethenyl]-6-(methylamino)-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl]methyl]phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazol-7-yl]methyl]amino]ethyl]benzoate
• PubChem CID: 145296808
• Molecular Formula: C43H48F3N9O5
• Molecular Weight: 827.91 g/mol
• Exact Mass: 827.37
• IUPAC Name: methyl 4-[(1S)-1-[[hydroxy-[1-[[3-[[7-[1-[[(1S)-1-(4-methoxycarbonylphenyl)ethyl]amino]ethenyl]-6-(methylamino)-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl]methyl]phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazol-7-yl]methyl]amino]ethyl]benzoate
• SMILES: C=C(N[C@@H](C)c1ccc(C(=O)OC)cc1)c1c(NC)nn2c1N(Cc1cccc(CN3CCn4nc(C(F)(F)F)c(C(O)N[C@@H](C)c5ccc(C(=O)OC)cc5)c43)c1)CC2
• InChI: InChI=1S/C43H48F3N9O5/c1-25(30-10-14-32(15-11-30)41(57)59-5)48-27(3)34-37(47-4)51-55-21-19-52(39(34)55)23-28-8-7-9-29(22-28)24-53-18-20-54-40(53)35(36(50-54)43(44,45)46)38(56)49-26(2)31-12-16-33(17-13-31)42(58)60-6/h7-17,22,25-26,38,48-49,56H,3,18-21,23-24H2,1-2,4-6H3,(H,47,51)/t25-,26-,38?/m0/s1
• InChIKey: VWDUUUPIJPJEES-NXQAUSIHSA-N
• XLogP: 6.42
• TPSA: 151.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	827.91
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl 4-[(1S)-1-[[hydroxy-[1-[[3-[[7-[1-[[(1S)-1-(4-methoxycarbonylphenyl)ethyl]amino]ethenyl]-6-(methylamino)-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl]methyl]phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazol-7-yl]methyl]amino]ethyl]benzoate (CID 145296808) is methyl 4-[(1S)-1-[[hydroxy-[1-[[3-[[7-[1-[[(1S)-1-(4-methoxycarbonylphenyl)ethyl]amino]ethenyl]-6-(methylamino)-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl]methyl]phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazol-7-yl]methyl]amino]ethyl]benzoate.

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

The canonical SMILES for methyl 4-[(1S)-1-[[hydroxy-[1-[[3-[[7-[1-[[(1S)-1-(4-methoxycarbonylphenyl)ethyl]amino]ethenyl]-6-(methylamino)-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl]methyl]phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazol-7-yl]methyl]amino]ethyl]benzoate is C=C(N[C@@H](C)c1ccc(C(=O)OC)cc1)c1c(NC)nn2c1N(Cc1cccc(CN3CCn4nc(C(F)(F)F)c(C(O)N[C@@H](C)c5ccc(C(=O)OC)cc5)c43)c1)CC2.

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

The InChIKey is VWDUUUPIJPJEES-NXQAUSIHSA-N. The full InChI is InChI=1S/C43H48F3N9O5/c1-25(30-10-14-32(15-11-30)41(57)59-5)48-27(3)34-37(47-4)51-55-21-19-52(39(34)55)23-28-8-7-9-29(22-28)24-53-18-20-54-40(53)35(36(50-54)43(44,45)46)38(56)49-26(2)31-12-16-33(17-13-31)42(58)60-6/h7-17,22,25-26,38,48-49,56H,3,18-21,23-24H2,1-2,4-6H3,(H,47,51)/t25-,26-,38?/m0/s1.

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

methyl 4-[(1S)-1-[[hydroxy-[1-[[3-[[7-[1-[[(1S)-1-(4-methoxycarbonylphenyl)ethyl]amino]ethenyl]-6-(methylamino)-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl]methyl]phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazol-7-yl]methyl]amino]ethyl]benzoate has a molecular weight of 827.91 g/mol, XLogP of 6.42, 15 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(1S)-1-[[hydroxy-[1-[[3-[[7-[1-[[(1S)-1-(4-methoxycarbonylphenyl)ethyl]amino]ethenyl]-6-(methylamino)-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl]methyl]phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazol-7-yl]methyl]amino]ethyl]benzoate is sourced from PubChem (CID 145296808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).