3-[[2-[3-[3-[4-diethylphosphoryl-3-(methylamino)phenyl]-2-oxoimidazol-1-yl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]-5-(oxan-4-yl)indol-1-yl]-[(2S)-2-methylcyclopropyl]methyl]-4H-1,2,4-oxadiazol-5-one

C50H57FN9O6P — CID 166986436

About 3-[[2-[3-[3-[4-diethylphosphoryl-3-(methylamino)phenyl]-2-oxoimidazol-1-yl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]-5-(oxan-4-yl)indol-1-yl]-[(2S)-2-methylcyclopropyl]methyl]-4H-1,2,4-oxadiazol-5-one

3-[[2-[3-[3-[4-diethylphosphoryl-3-(methylamino)phenyl]-2-oxoimidazol-1-yl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]-5-(oxan-4-yl)indol-1-yl]-[(2S)-2-methylcyclopropyl]methyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 166986436) has the molecular formula C50H57FN9O6P and a molecular weight of 930.03 g/mol. Its IUPAC name is 3-[[2-[3-[3-[4-diethylphosphoryl-3-(methylamino)phenyl]-2-oxoimidazol-1-yl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]-5-(oxan-4-yl)indol-1-yl]-[(2S)-2-methylcyclopropyl]methyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

• Compound Name: 3-[[2-[3-[3-[4-diethylphosphoryl-3-(methylamino)phenyl]-2-oxoimidazol-1-yl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]-5-(oxan-4-yl)indol-1-yl]-[(2S)-2-methylcyclopropyl]methyl]-4H-1,2,4-oxadiazol-5-one
• PubChem CID: 166986436
• Molecular Formula: C50H57FN9O6P
• Molecular Weight: 930.03 g/mol
• Exact Mass: 929.42
• IUPAC Name: 3-[[2-[3-[3-[4-diethylphosphoryl-3-(methylamino)phenyl]-2-oxoimidazol-1-yl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]-5-(oxan-4-yl)indol-1-yl]-[(2S)-2-methylcyclopropyl]methyl]-4H-1,2,4-oxadiazol-5-one
• SMILES: CCP(=O)(CC)c1ccc(-n2ccn(-c3c(-c4cc(C)c(F)c(C)c4)nn4c3C(C)N(C(=O)c3cc5cc(C6CCOCC6)ccc5n3C(c3noc(=O)[nH]3)C3C[C@@H]3C)CC4)c2=O)cc1NC
• InChI: InChI=1S/C50H57FN9O6P/c1-8-67(64,9-2)41-13-11-36(27-38(41)52-7)57-16-17-58(50(57)63)46-43(35-22-29(4)42(51)30(5)23-35)54-59-19-18-56(31(6)44(46)59)48(61)40-26-34-25-33(32-14-20-65-21-15-32)10-12-39(34)60(40)45(37-24-28(37)3)47-53-49(62)66-55-47/h10-13,16-17,22-23,25-28,31-32,37,45,52H,8-9,14-15,18-21,24H2,1-7H3,(H,53,55,62)/t28-,31?,37?,45?/m0/s1
• InChIKey: ABTPXTWBJNFUKR-ISNXNKKYSA-N
• XLogP: 8.30
• TPSA: 167.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	930.03
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[3-[3-[4-diethylphosphoryl-3-(methylamino)phenyl]-2-oxoimidazol-1-yl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]-5-(oxan-4-yl)indol-1-yl]-[(2S)-2-methylcyclopropyl]methyl]-4H-1,2,4-oxadiazol-5-one?

The IUPAC name of 3-[[2-[3-[3-[4-diethylphosphoryl-3-(methylamino)phenyl]-2-oxoimidazol-1-yl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]-5-(oxan-4-yl)indol-1-yl]-[(2S)-2-methylcyclopropyl]methyl]-4H-1,2,4-oxadiazol-5-one (CID 166986436) is 3-[[2-[3-[3-[4-diethylphosphoryl-3-(methylamino)phenyl]-2-oxoimidazol-1-yl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]-5-(oxan-4-yl)indol-1-yl]-[(2S)-2-methylcyclopropyl]methyl]-4H-1,2,4-oxadiazol-5-one.

What is the SMILES notation for 3-[[2-[3-[3-[4-diethylphosphoryl-3-(methylamino)phenyl]-2-oxoimidazol-1-yl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]-5-(oxan-4-yl)indol-1-yl]-[(2S)-2-methylcyclopropyl]methyl]-4H-1,2,4-oxadiazol-5-one?

The canonical SMILES for 3-[[2-[3-[3-[4-diethylphosphoryl-3-(methylamino)phenyl]-2-oxoimidazol-1-yl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]-5-(oxan-4-yl)indol-1-yl]-[(2S)-2-methylcyclopropyl]methyl]-4H-1,2,4-oxadiazol-5-one is CCP(=O)(CC)c1ccc(-n2ccn(-c3c(-c4cc(C)c(F)c(C)c4)nn4c3C(C)N(C(=O)c3cc5cc(C6CCOCC6)ccc5n3C(c3noc(=O)[nH]3)C3C[C@@H]3C)CC4)c2=O)cc1NC.

What is the InChIKey of 3-[[2-[3-[3-[4-diethylphosphoryl-3-(methylamino)phenyl]-2-oxoimidazol-1-yl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]-5-(oxan-4-yl)indol-1-yl]-[(2S)-2-methylcyclopropyl]methyl]-4H-1,2,4-oxadiazol-5-one?

The InChIKey is ABTPXTWBJNFUKR-ISNXNKKYSA-N. The full InChI is InChI=1S/C50H57FN9O6P/c1-8-67(64,9-2)41-13-11-36(27-38(41)52-7)57-16-17-58(50(57)63)46-43(35-22-29(4)42(51)30(5)23-35)54-59-19-18-56(31(6)44(46)59)48(61)40-26-34-25-33(32-14-20-65-21-15-32)10-12-39(34)60(40)45(37-24-28(37)3)47-53-49(62)66-55-47/h10-13,16-17,22-23,25-28,31-32,37,45,52H,8-9,14-15,18-21,24H2,1-7H3,(H,53,55,62)/t28-,31?,37?,45?/m0/s1.

What are the key properties of 3-[[2-[3-[3-[4-diethylphosphoryl-3-(methylamino)phenyl]-2-oxoimidazol-1-yl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]-5-(oxan-4-yl)indol-1-yl]-[(2S)-2-methylcyclopropyl]methyl]-4H-1,2,4-oxadiazol-5-one?

3-[[2-[3-[3-[4-diethylphosphoryl-3-(methylamino)phenyl]-2-oxoimidazol-1-yl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]-5-(oxan-4-yl)indol-1-yl]-[(2S)-2-methylcyclopropyl]methyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 930.03 g/mol, XLogP of 8.30, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[3-[3-[4-diethylphosphoryl-3-(methylamino)phenyl]-2-oxoimidazol-1-yl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]-5-(oxan-4-yl)indol-1-yl]-[(2S)-2-methylcyclopropyl]methyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 166986436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).