3-[1-[6-[(4S)-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]-2-(oxan-4-yl)pyrrolo[1,2-b]pyridazin-5-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one

C47H52FN10O6P — CID 176780342

About 3-[1-[6-[(4S)-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]-2-(oxan-4-yl)pyrrolo[1,2-b]pyridazin-5-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one

3-[1-[6-[(4S)-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]-2-(oxan-4-yl)pyrrolo[1,2-b]pyridazin-5-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 176780342) has the molecular formula C47H52FN10O6P and a molecular weight of 902.97 g/mol. Its IUPAC name is 3-[1-[6-[(4S)-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]-2-(oxan-4-yl)pyrrolo[1,2-b]pyridazin-5-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

• Compound Name: 3-[1-[6-[(4S)-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]-2-(oxan-4-yl)pyrrolo[1,2-b]pyridazin-5-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one
• PubChem CID: 176780342
• Molecular Formula: C47H52FN10O6P
• Molecular Weight: 902.97 g/mol
• Exact Mass: 902.38
• IUPAC Name: 3-[1-[6-[(4S)-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]-2-(oxan-4-yl)pyrrolo[1,2-b]pyridazin-5-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one
• SMILES: CCP(=O)(CC)c1ccc(-n2ccn(-c3c(-c4cc(C)c(F)c(C)c4)nn4c3[C@H](C)N(C(=O)c3cn5nc(C6CCOCC6)ccc5c3C3(c5noc(=O)[nH]5)CC3)CC4)c2=O)cc1NC
• InChI: InChI=1S/C47H52FN10O6P/c1-7-65(62,8-2)37-12-9-32(25-35(37)49-6)55-17-18-56(46(55)61)42-40(31-23-27(3)39(48)28(4)24-31)52-57-20-19-54(29(5)41(42)57)43(59)33-26-58-36(11-10-34(51-58)30-13-21-63-22-14-30)38(33)47(15-16-47)44-50-45(60)64-53-44/h9-12,17-18,23-26,29-30,49H,7-8,13-16,19-22H2,1-6H3,(H,50,53,60)/t29-/m0/s1
• InChIKey: VJDLWZLHRBYUOI-LJAQVGFWSA-N
• XLogP: 6.83
• TPSA: 179.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	902.97
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[1-[6-[(4S)-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]-2-(oxan-4-yl)pyrrolo[1,2-b]pyridazin-5-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one?

The IUPAC name of 3-[1-[6-[(4S)-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]-2-(oxan-4-yl)pyrrolo[1,2-b]pyridazin-5-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one (CID 176780342) is 3-[1-[6-[(4S)-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]-2-(oxan-4-yl)pyrrolo[1,2-b]pyridazin-5-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one.

What is the SMILES notation for 3-[1-[6-[(4S)-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]-2-(oxan-4-yl)pyrrolo[1,2-b]pyridazin-5-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one?

The canonical SMILES for 3-[1-[6-[(4S)-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]-2-(oxan-4-yl)pyrrolo[1,2-b]pyridazin-5-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one is CCP(=O)(CC)c1ccc(-n2ccn(-c3c(-c4cc(C)c(F)c(C)c4)nn4c3[C@H](C)N(C(=O)c3cn5nc(C6CCOCC6)ccc5c3C3(c5noc(=O)[nH]5)CC3)CC4)c2=O)cc1NC.

What is the InChIKey of 3-[1-[6-[(4S)-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]-2-(oxan-4-yl)pyrrolo[1,2-b]pyridazin-5-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one?

The InChIKey is VJDLWZLHRBYUOI-LJAQVGFWSA-N. The full InChI is InChI=1S/C47H52FN10O6P/c1-7-65(62,8-2)37-12-9-32(25-35(37)49-6)55-17-18-56(46(55)61)42-40(31-23-27(3)39(48)28(4)24-31)52-57-20-19-54(29(5)41(42)57)43(59)33-26-58-36(11-10-34(51-58)30-13-21-63-22-14-30)38(33)47(15-16-47)44-50-45(60)64-53-44/h9-12,17-18,23-26,29-30,49H,7-8,13-16,19-22H2,1-6H3,(H,50,53,60)/t29-/m0/s1.

What are the key properties of 3-[1-[6-[(4S)-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]-2-(oxan-4-yl)pyrrolo[1,2-b]pyridazin-5-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one?

3-[1-[6-[(4S)-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]-2-(oxan-4-yl)pyrrolo[1,2-b]pyridazin-5-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 902.97 g/mol, XLogP of 6.83, 11 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[6-[(4S)-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]-2-(oxan-4-yl)pyrrolo[1,2-b]pyridazin-5-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 176780342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).