4-[(1S)-1-[[6-(1,1-difluoro-2-hydroxyethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-[[6-(1,1-difluoropropyl)-2,3-dihydro-1H-imidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate

C44H45F7N8O7 — CID 158363067

About 4-[(1S)-1-[[6-(1,1-difluoro-2-hydroxyethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-[[6-(1,1-difluoropropyl)-2,3-dihydro-1H-imidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate

4-[(1S)-1-[[6-(1,1-difluoro-2-hydroxyethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-[[6-(1,1-difluoropropyl)-2,3-dihydro-1H-imidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate (PubChem CID 158363067) has the molecular formula C44H45F7N8O7 and a molecular weight of 930.88 g/mol. Its IUPAC name is 4-[(1S)-1-[[6-(1,1-difluoro-2-hydroxyethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-[[6-(1,1-difluoropropyl)-2,3-dihydro-1H-imidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate.

Molecular Properties

• Compound Name: 4-[(1S)-1-[[6-(1,1-difluoro-2-hydroxyethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-[[6-(1,1-difluoropropyl)-2,3-dihydro-1H-imidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate
• PubChem CID: 158363067
• Molecular Formula: C44H45F7N8O7
• Molecular Weight: 930.88 g/mol
• Exact Mass: 930.33
• IUPAC Name: 4-[(1S)-1-[[6-(1,1-difluoro-2-hydroxyethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-[[6-(1,1-difluoropropyl)-2,3-dihydro-1H-imidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate
• SMILES: CCC(F)(F)c1nn2c(c1C(=O)N[C@@H](C)c1ccc(C(=O)OC)cc1)NCC2.C[C@H](NC(=O)c1c(C(F)(F)CO)nn2c1N(Cc1cccc(C(F)(F)F)c1)CC2)c1ccc(C(=O)O)cc1
• InChI: InChI=1S/C25H23F5N4O4.C19H22F2N4O3/c1-14(16-5-7-17(8-6-16)23(37)38)31-21(36)19-20(24(26,27)13-35)32-34-10-9-33(22(19)34)12-15-3-2-4-18(11-15)25(28,29)30;1-4-19(20,21)15-14(16-22-9-10-25(16)24-15)17(26)23-11(2)12-5-7-13(8-6-12)18(27)28-3/h2-8,11,14,35H,9-10,12-13H2,1H3,(H,31,36)(H,37,38);5-8,11,22H,4,9-10H2,1-3H3,(H,23,26)/t14-;11-/m00/s1
• InChIKey: GTRWJDDSWKNHET-YLLOQBOYSA-N
• XLogP: 7.28
• TPSA: 192.94 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	930.88
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[6-(1,1-difluoro-2-hydroxyethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-[[6-(1,1-difluoropropyl)-2,3-dihydro-1H-imidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate?

The IUPAC name of 4-[(1S)-1-[[6-(1,1-difluoro-2-hydroxyethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-[[6-(1,1-difluoropropyl)-2,3-dihydro-1H-imidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate (CID 158363067) is 4-[(1S)-1-[[6-(1,1-difluoro-2-hydroxyethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-[[6-(1,1-difluoropropyl)-2,3-dihydro-1H-imidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate.

What is the SMILES notation for 4-[(1S)-1-[[6-(1,1-difluoro-2-hydroxyethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-[[6-(1,1-difluoropropyl)-2,3-dihydro-1H-imidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate?

The canonical SMILES for 4-[(1S)-1-[[6-(1,1-difluoro-2-hydroxyethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-[[6-(1,1-difluoropropyl)-2,3-dihydro-1H-imidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate is CCC(F)(F)c1nn2c(c1C(=O)N[C@@H](C)c1ccc(C(=O)OC)cc1)NCC2.C[C@H](NC(=O)c1c(C(F)(F)CO)nn2c1N(Cc1cccc(C(F)(F)F)c1)CC2)c1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[(1S)-1-[[6-(1,1-difluoro-2-hydroxyethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-[[6-(1,1-difluoropropyl)-2,3-dihydro-1H-imidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate?

The InChIKey is GTRWJDDSWKNHET-YLLOQBOYSA-N. The full InChI is InChI=1S/C25H23F5N4O4.C19H22F2N4O3/c1-14(16-5-7-17(8-6-16)23(37)38)31-21(36)19-20(24(26,27)13-35)32-34-10-9-33(22(19)34)12-15-3-2-4-18(11-15)25(28,29)30;1-4-19(20,21)15-14(16-22-9-10-25(16)24-15)17(26)23-11(2)12-5-7-13(8-6-12)18(27)28-3/h2-8,11,14,35H,9-10,12-13H2,1H3,(H,31,36)(H,37,38);5-8,11,22H,4,9-10H2,1-3H3,(H,23,26)/t14-;11-/m00/s1.

What are the key properties of 4-[(1S)-1-[[6-(1,1-difluoro-2-hydroxyethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-[[6-(1,1-difluoropropyl)-2,3-dihydro-1H-imidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate?

4-[(1S)-1-[[6-(1,1-difluoro-2-hydroxyethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-[[6-(1,1-difluoropropyl)-2,3-dihydro-1H-imidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate has a molecular weight of 930.88 g/mol, XLogP of 7.28, 14 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S)-1-[[6-(1,1-difluoro-2-hydroxyethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-[[6-(1,1-difluoropropyl)-2,3-dihydro-1H-imidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate is sourced from PubChem (CID 158363067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).