4-[(1S)-1-[[1-[[3-(3-fluoropropyl)-5-(trifluoromethyl)phenyl]methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-[[1-[[3-(3-methoxypropyl)-5-(trifluoromethyl)phenyl]methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate

C56H61F7N8O7 — CID 157222589

About 4-[(1S)-1-[[1-[[3-(3-fluoropropyl)-5-(trifluoromethyl)phenyl]methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-[[1-[[3-(3-methoxypropyl)-5-(trifluoromethyl)phenyl]methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate

4-[(1S)-1-[[1-[[3-(3-fluoropropyl)-5-(trifluoromethyl)phenyl]methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-[[1-[[3-(3-methoxypropyl)-5-(trifluoromethyl)phenyl]methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate (PubChem CID 157222589) has the molecular formula C56H61F7N8O7 and a molecular weight of 1091.14 g/mol. Its IUPAC name is 4-[(1S)-1-[[1-[[3-(3-fluoropropyl)-5-(trifluoromethyl)phenyl]methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-[[1-[[3-(3-methoxypropyl)-5-(trifluoromethyl)phenyl]methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate.

Molecular Properties

• Compound Name: 4-[(1S)-1-[[1-[[3-(3-fluoropropyl)-5-(trifluoromethyl)phenyl]methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-[[1-[[3-(3-methoxypropyl)-5-(trifluoromethyl)phenyl]methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate
• PubChem CID: 157222589
• Molecular Formula: C56H61F7N8O7
• Molecular Weight: 1091.14 g/mol
• Exact Mass: 1090.46
• IUPAC Name: 4-[(1S)-1-[[1-[[3-(3-fluoropropyl)-5-(trifluoromethyl)phenyl]methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-[[1-[[3-(3-methoxypropyl)-5-(trifluoromethyl)phenyl]methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate
• SMILES: COCCCc1cc(CN2CCn3nc(C)c(C(=O)N[C@@H](C)c4ccc(C(=O)OC)cc4)c32)cc(C(F)(F)F)c1.Cc1nn2c(c1C(=O)N[C@@H](C)c1ccc(C(=O)O)cc1)N(Cc1cc(CCCF)cc(C(F)(F)F)c1)CC2
• InChI: InChI=1S/C29H33F3N4O4.C27H28F4N4O3/c1-18(22-7-9-23(10-8-22)28(38)40-4)33-26(37)25-19(2)34-36-12-11-35(27(25)36)17-21-14-20(6-5-13-39-3)15-24(16-21)29(30,31)32;1-16(20-5-7-21(8-6-20)26(37)38)32-24(36)23-17(2)33-35-11-10-34(25(23)35)15-19-12-18(4-3-9-28)13-22(14-19)27(29,30)31/h7-10,14-16,18H,5-6,11-13,17H2,1-4H3,(H,33,37);5-8,12-14,16H,3-4,9-11,15H2,1-2H3,(H,32,36)(H,37,38)/t18-;16-/m00/s1
• InChIKey: ATDYBLWSCDFGNG-DWBCTQMISA-N
• XLogP: 10.41
• TPSA: 173.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1091.14
LogP ≤ 5	10.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[1-[[3-(3-fluoropropyl)-5-(trifluoromethyl)phenyl]methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-[[1-[[3-(3-methoxypropyl)-5-(trifluoromethyl)phenyl]methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate?

The IUPAC name of 4-[(1S)-1-[[1-[[3-(3-fluoropropyl)-5-(trifluoromethyl)phenyl]methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-[[1-[[3-(3-methoxypropyl)-5-(trifluoromethyl)phenyl]methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate (CID 157222589) is 4-[(1S)-1-[[1-[[3-(3-fluoropropyl)-5-(trifluoromethyl)phenyl]methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-[[1-[[3-(3-methoxypropyl)-5-(trifluoromethyl)phenyl]methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate.

What is the SMILES notation for 4-[(1S)-1-[[1-[[3-(3-fluoropropyl)-5-(trifluoromethyl)phenyl]methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-[[1-[[3-(3-methoxypropyl)-5-(trifluoromethyl)phenyl]methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate?

The canonical SMILES for 4-[(1S)-1-[[1-[[3-(3-fluoropropyl)-5-(trifluoromethyl)phenyl]methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-[[1-[[3-(3-methoxypropyl)-5-(trifluoromethyl)phenyl]methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate is COCCCc1cc(CN2CCn3nc(C)c(C(=O)N[C@@H](C)c4ccc(C(=O)OC)cc4)c32)cc(C(F)(F)F)c1.Cc1nn2c(c1C(=O)N[C@@H](C)c1ccc(C(=O)O)cc1)N(Cc1cc(CCCF)cc(C(F)(F)F)c1)CC2.

What is the InChIKey of 4-[(1S)-1-[[1-[[3-(3-fluoropropyl)-5-(trifluoromethyl)phenyl]methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-[[1-[[3-(3-methoxypropyl)-5-(trifluoromethyl)phenyl]methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate?

The InChIKey is ATDYBLWSCDFGNG-DWBCTQMISA-N. The full InChI is InChI=1S/C29H33F3N4O4.C27H28F4N4O3/c1-18(22-7-9-23(10-8-22)28(38)40-4)33-26(37)25-19(2)34-36-12-11-35(27(25)36)17-21-14-20(6-5-13-39-3)15-24(16-21)29(30,31)32;1-16(20-5-7-21(8-6-20)26(37)38)32-24(36)23-17(2)33-35-11-10-34(25(23)35)15-19-12-18(4-3-9-28)13-22(14-19)27(29,30)31/h7-10,14-16,18H,5-6,11-13,17H2,1-4H3,(H,33,37);5-8,12-14,16H,3-4,9-11,15H2,1-2H3,(H,32,36)(H,37,38)/t18-;16-/m00/s1.

What are the key properties of 4-[(1S)-1-[[1-[[3-(3-fluoropropyl)-5-(trifluoromethyl)phenyl]methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-[[1-[[3-(3-methoxypropyl)-5-(trifluoromethyl)phenyl]methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate?

4-[(1S)-1-[[1-[[3-(3-fluoropropyl)-5-(trifluoromethyl)phenyl]methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-[[1-[[3-(3-methoxypropyl)-5-(trifluoromethyl)phenyl]methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate has a molecular weight of 1091.14 g/mol, XLogP of 10.41, 19 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S)-1-[[1-[[3-(3-fluoropropyl)-5-(trifluoromethyl)phenyl]methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-[[1-[[3-(3-methoxypropyl)-5-(trifluoromethyl)phenyl]methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate is sourced from PubChem (CID 157222589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).