4-[(2R)-4-[1-[[3-[[7-[[(1S)-1-(4-carboxyphenyl)ethyl]carbamoyl]-6-methyl-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

C41H40F3N7O6 — CID 159120059

About 4-[(2R)-4-[1-[[3-[[7-[[(1S)-1-(4-carboxyphenyl)ethyl]carbamoyl]-6-methyl-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-methyl-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 159120059) has the molecular formula C41H40F3N7O6 and a molecular weight of 783.81 g/mol. Its IUPAC name is 4-[(2R)-4-[1-[[3-[[7-[[(1S)-1-(4-carboxyphenyl)ethyl]carbamoyl]-6-methyl-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-methyl-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: 159120059
• Molecular Formula: C41H40F3N7O6
• Molecular Weight: 783.81 g/mol
• Exact Mass: 783.30
• IUPAC Name: 4-[(2R)-4-[1-[[3-[[7-[[(1S)-1-(4-carboxyphenyl)ethyl]carbamoyl]-6-methyl-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: Cc1nn2c(c1C(=O)N[C@@H](C)c1ccc(C(=O)O)cc1)N(Cc1cccc(CN3CCn4nc(C(F)(F)F)c(C(=O)C[C@@H](C)c5ccc(C(=O)O)cc5)c43)c1)CC2
• InChI: InChI=1S/C41H40F3N7O6/c1-23(28-7-11-30(12-8-28)39(54)55)19-32(52)34-35(41(42,43)44)47-51-18-16-49(38(34)51)22-27-6-4-5-26(20-27)21-48-15-17-50-37(48)33(25(3)46-50)36(53)45-24(2)29-9-13-31(14-10-29)40(56)57/h4-14,20,23-24H,15-19,21-22H2,1-3H3,(H,45,53)(H,54,55)(H,56,57)/t23-,24+/m1/s1
• InChIKey: LWKZHCATEINKBG-RPWUZVMVSA-N
• XLogP: 6.71
• TPSA: 162.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.81
LogP ≤ 5	6.71
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-methyl-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-methyl-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 159120059) is 4-[(2R)-4-[1-[[3-[[7-[[(1S)-1-(4-carboxyphenyl)ethyl]carbamoyl]-6-methyl-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-methyl-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-methyl-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 Cc1nn2c(c1C(=O)N[C@@H](C)c1ccc(C(=O)O)cc1)N(Cc1cccc(CN3CCn4nc(C(F)(F)F)c(C(=O)C[C@@H](C)c5ccc(C(=O)O)cc5)c43)c1)CC2.

What is the InChIKey of 4-[(2R)-4-[1-[[3-[[7-[[(1S)-1-(4-carboxyphenyl)ethyl]carbamoyl]-6-methyl-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 LWKZHCATEINKBG-RPWUZVMVSA-N. The full InChI is InChI=1S/C41H40F3N7O6/c1-23(28-7-11-30(12-8-28)39(54)55)19-32(52)34-35(41(42,43)44)47-51-18-16-49(38(34)51)22-27-6-4-5-26(20-27)21-48-15-17-50-37(48)33(25(3)46-50)36(53)45-24(2)29-9-13-31(14-10-29)40(56)57/h4-14,20,23-24H,15-19,21-22H2,1-3H3,(H,45,53)(H,54,55)(H,56,57)/t23-,24+/m1/s1.

What are the key properties of 4-[(2R)-4-[1-[[3-[[7-[[(1S)-1-(4-carboxyphenyl)ethyl]carbamoyl]-6-methyl-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-methyl-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 783.81 g/mol, XLogP of 6.71, 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-methyl-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 159120059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).