4-[(2R)-4-[1-[[3-[[7-[[(1S)-1-(4-carboxyphenyl)ethyl]carbamoyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl]methyl]phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazol-7-yl]-4-oxobutan-2-yl]benzoic acid

C41H37F6N7O6 — CID 149320051

About 4-[(2R)-4-[1-[[3-[[7-[[(1S)-1-(4-carboxyphenyl)ethyl]carbamoyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl]methyl]phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazol-7-yl]-4-oxobutan-2-yl]benzoic acid

4-[(2R)-4-[1-[[3-[[7-[[(1S)-1-(4-carboxyphenyl)ethyl]carbamoyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl]methyl]phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazol-7-yl]-4-oxobutan-2-yl]benzoic acid (PubChem CID 149320051) has the molecular formula C41H37F6N7O6 and a molecular weight of 837.78 g/mol. Its IUPAC name is 4-[(2R)-4-[1-[[3-[[7-[[(1S)-1-(4-carboxyphenyl)ethyl]carbamoyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl]methyl]phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazol-7-yl]-4-oxobutan-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(2R)-4-[1-[[3-[[7-[[(1S)-1-(4-carboxyphenyl)ethyl]carbamoyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl]methyl]phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazol-7-yl]-4-oxobutan-2-yl]benzoic acid
• PubChem CID: 149320051
• Molecular Formula: C41H37F6N7O6
• Molecular Weight: 837.78 g/mol
• Exact Mass: 837.27
• IUPAC Name: 4-[(2R)-4-[1-[[3-[[7-[[(1S)-1-(4-carboxyphenyl)ethyl]carbamoyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl]methyl]phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazol-7-yl]-4-oxobutan-2-yl]benzoic acid
• SMILES: C[C@H](CC(=O)c1c(C(F)(F)F)nn2c1N(Cc1cccc(CN3CCn4nc(C(F)(F)F)c(C(=O)N[C@@H](C)c5ccc(C(=O)O)cc5)c43)c1)CC2)c1ccc(C(=O)O)cc1
• InChI: InChI=1S/C41H37F6N7O6/c1-22(26-6-10-28(11-7-26)38(57)58)18-30(55)31-33(40(42,43)44)49-53-16-14-51(36(31)53)20-24-4-3-5-25(19-24)21-52-15-17-54-37(52)32(34(50-54)41(45,46)47)35(56)48-23(2)27-8-12-29(13-9-27)39(59)60/h3-13,19,22-23H,14-18,20-21H2,1-2H3,(H,48,56)(H,57,58)(H,59,60)/t22-,23+/m1/s1
• InChIKey: YAHBHSXWBUMYDV-PKTZIBPZSA-N
• XLogP: 7.42
• TPSA: 162.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	837.78
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-4-[1-[[3-[[7-[[(1S)-1-(4-carboxyphenyl)ethyl]carbamoyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl]methyl]phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazol-7-yl]-4-oxobutan-2-yl]benzoic acid?

The IUPAC name of 4-[(2R)-4-[1-[[3-[[7-[[(1S)-1-(4-carboxyphenyl)ethyl]carbamoyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl]methyl]phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazol-7-yl]-4-oxobutan-2-yl]benzoic acid (CID 149320051) is 4-[(2R)-4-[1-[[3-[[7-[[(1S)-1-(4-carboxyphenyl)ethyl]carbamoyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl]methyl]phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazol-7-yl]-4-oxobutan-2-yl]benzoic acid.

What is the SMILES notation for 4-[(2R)-4-[1-[[3-[[7-[[(1S)-1-(4-carboxyphenyl)ethyl]carbamoyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl]methyl]phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazol-7-yl]-4-oxobutan-2-yl]benzoic acid?

The canonical SMILES for 4-[(2R)-4-[1-[[3-[[7-[[(1S)-1-(4-carboxyphenyl)ethyl]carbamoyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl]methyl]phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazol-7-yl]-4-oxobutan-2-yl]benzoic acid is C[C@H](CC(=O)c1c(C(F)(F)F)nn2c1N(Cc1cccc(CN3CCn4nc(C(F)(F)F)c(C(=O)N[C@@H](C)c5ccc(C(=O)O)cc5)c43)c1)CC2)c1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[(2R)-4-[1-[[3-[[7-[[(1S)-1-(4-carboxyphenyl)ethyl]carbamoyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl]methyl]phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazol-7-yl]-4-oxobutan-2-yl]benzoic acid?

The InChIKey is YAHBHSXWBUMYDV-PKTZIBPZSA-N. The full InChI is InChI=1S/C41H37F6N7O6/c1-22(26-6-10-28(11-7-26)38(57)58)18-30(55)31-33(40(42,43)44)49-53-16-14-51(36(31)53)20-24-4-3-5-25(19-24)21-52-15-17-54-37(52)32(34(50-54)41(45,46)47)35(56)48-23(2)27-8-12-29(13-9-27)39(59)60/h3-13,19,22-23H,14-18,20-21H2,1-2H3,(H,48,56)(H,57,58)(H,59,60)/t22-,23+/m1/s1.

What are the key properties of 4-[(2R)-4-[1-[[3-[[7-[[(1S)-1-(4-carboxyphenyl)ethyl]carbamoyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl]methyl]phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazol-7-yl]-4-oxobutan-2-yl]benzoic acid?

4-[(2R)-4-[1-[[3-[[7-[[(1S)-1-(4-carboxyphenyl)ethyl]carbamoyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl]methyl]phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazol-7-yl]-4-oxobutan-2-yl]benzoic acid has a molecular weight of 837.78 g/mol, XLogP of 7.42, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2R)-4-[1-[[3-[[7-[[(1S)-1-(4-carboxyphenyl)ethyl]carbamoyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl]methyl]phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazol-7-yl]-4-oxobutan-2-yl]benzoic acid is sourced from PubChem (CID 149320051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).