3-[(1S,2S)-1-[2-[(3R)-3-[1-(4-fluoro-3,5-dimethylphenyl)-5-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-3-(iodomethyl)pyrazol-4-yl]morpholine-4-carbonyl]-5-[(7S)-4-oxaspiro[2.5]octan-7-yl]pyrrolo[2,3-b]pyridin-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one

C48H46F2IN11O6 — CID 177359104

About 3-[(1S,2S)-1-[2-[(3R)-3-[1-(4-fluoro-3,5-dimethylphenyl)-5-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-3-(iodomethyl)pyrazol-4-yl]morpholine-4-carbonyl]-5-[(7S)-4-oxaspiro[2.5]octan-7-yl]pyrrolo[2,3-b]pyridin-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one

3-[(1S,2S)-1-[2-[(3R)-3-[1-(4-fluoro-3,5-dimethylphenyl)-5-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-3-(iodomethyl)pyrazol-4-yl]morpholine-4-carbonyl]-5-[(7S)-4-oxaspiro[2.5]octan-7-yl]pyrrolo[2,3-b]pyridin-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 177359104) has the molecular formula C48H46F2IN11O6 and a molecular weight of 1037.87 g/mol. Its IUPAC name is 3-[(1S,2S)-1-[2-[(3R)-3-[1-(4-fluoro-3,5-dimethylphenyl)-5-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-3-(iodomethyl)pyrazol-4-yl]morpholine-4-carbonyl]-5-[(7S)-4-oxaspiro[2.5]octan-7-yl]pyrrolo[2,3-b]pyridin-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

• Compound Name: 3-[(1S,2S)-1-[2-[(3R)-3-[1-(4-fluoro-3,5-dimethylphenyl)-5-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-3-(iodomethyl)pyrazol-4-yl]morpholine-4-carbonyl]-5-[(7S)-4-oxaspiro[2.5]octan-7-yl]pyrrolo[2,3-b]pyridin-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one
• PubChem CID: 177359104
• Molecular Formula: C48H46F2IN11O6
• Molecular Weight: 1037.87 g/mol
• Exact Mass: 1037.26
• IUPAC Name: 3-[(1S,2S)-1-[2-[(3R)-3-[1-(4-fluoro-3,5-dimethylphenyl)-5-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-3-(iodomethyl)pyrazol-4-yl]morpholine-4-carbonyl]-5-[(7S)-4-oxaspiro[2.5]octan-7-yl]pyrrolo[2,3-b]pyridin-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one
• SMILES: Cc1cc(-n2nc(CI)c([C@@H]3COCCN3C(=O)c3cc4cc([C@H]5CCOC6(CC6)C5)cnc4n3[C@@]3(c4noc(=O)[nH]4)C[C@@H]3C)c2-n2ccn(-c3ccc4c(cnn4C)c3F)c2=O)cc(C)c1F
• InChI: InChI=1S/C48H46F2IN11O6/c1-25-15-31(16-26(2)39(25)49)62-42(60-11-10-59(46(60)65)35-6-5-34-32(40(35)50)23-53-57(34)4)38(33(21-51)55-62)37-24-66-14-12-58(37)43(63)36-18-29-17-30(28-7-13-67-47(20-28)8-9-47)22-52-41(29)61(36)48(19-27(48)3)44-54-45(64)68-56-44/h5-6,10-11,15-18,22-23,27-28,37H,7-9,12-14,19-21,24H2,1-4H3,(H,54,56,64)/t27-,28-,37-,48-/m0/s1
• InChIKey: PKRWSVCWVFMVCH-NYXSQADBSA-N
• XLogP: 6.98
• TPSA: 178.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1037.87
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2S)-1-[2-[(3R)-3-[1-(4-fluoro-3,5-dimethylphenyl)-5-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-3-(iodomethyl)pyrazol-4-yl]morpholine-4-carbonyl]-5-[(7S)-4-oxaspiro[2.5]octan-7-yl]pyrrolo[2,3-b]pyridin-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one?

The IUPAC name of 3-[(1S,2S)-1-[2-[(3R)-3-[1-(4-fluoro-3,5-dimethylphenyl)-5-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-3-(iodomethyl)pyrazol-4-yl]morpholine-4-carbonyl]-5-[(7S)-4-oxaspiro[2.5]octan-7-yl]pyrrolo[2,3-b]pyridin-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one (CID 177359104) is 3-[(1S,2S)-1-[2-[(3R)-3-[1-(4-fluoro-3,5-dimethylphenyl)-5-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-3-(iodomethyl)pyrazol-4-yl]morpholine-4-carbonyl]-5-[(7S)-4-oxaspiro[2.5]octan-7-yl]pyrrolo[2,3-b]pyridin-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one.

What is the SMILES notation for 3-[(1S,2S)-1-[2-[(3R)-3-[1-(4-fluoro-3,5-dimethylphenyl)-5-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-3-(iodomethyl)pyrazol-4-yl]morpholine-4-carbonyl]-5-[(7S)-4-oxaspiro[2.5]octan-7-yl]pyrrolo[2,3-b]pyridin-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one?

The canonical SMILES for 3-[(1S,2S)-1-[2-[(3R)-3-[1-(4-fluoro-3,5-dimethylphenyl)-5-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-3-(iodomethyl)pyrazol-4-yl]morpholine-4-carbonyl]-5-[(7S)-4-oxaspiro[2.5]octan-7-yl]pyrrolo[2,3-b]pyridin-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one is Cc1cc(-n2nc(CI)c([C@@H]3COCCN3C(=O)c3cc4cc([C@H]5CCOC6(CC6)C5)cnc4n3[C@@]3(c4noc(=O)[nH]4)C[C@@H]3C)c2-n2ccn(-c3ccc4c(cnn4C)c3F)c2=O)cc(C)c1F.

What is the InChIKey of 3-[(1S,2S)-1-[2-[(3R)-3-[1-(4-fluoro-3,5-dimethylphenyl)-5-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-3-(iodomethyl)pyrazol-4-yl]morpholine-4-carbonyl]-5-[(7S)-4-oxaspiro[2.5]octan-7-yl]pyrrolo[2,3-b]pyridin-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one?

The InChIKey is PKRWSVCWVFMVCH-NYXSQADBSA-N. The full InChI is InChI=1S/C48H46F2IN11O6/c1-25-15-31(16-26(2)39(25)49)62-42(60-11-10-59(46(60)65)35-6-5-34-32(40(35)50)23-53-57(34)4)38(33(21-51)55-62)37-24-66-14-12-58(37)43(63)36-18-29-17-30(28-7-13-67-47(20-28)8-9-47)22-52-41(29)61(36)48(19-27(48)3)44-54-45(64)68-56-44/h5-6,10-11,15-18,22-23,27-28,37H,7-9,12-14,19-21,24H2,1-4H3,(H,54,56,64)/t27-,28-,37-,48-/m0/s1.

What are the key properties of 3-[(1S,2S)-1-[2-[(3R)-3-[1-(4-fluoro-3,5-dimethylphenyl)-5-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-3-(iodomethyl)pyrazol-4-yl]morpholine-4-carbonyl]-5-[(7S)-4-oxaspiro[2.5]octan-7-yl]pyrrolo[2,3-b]pyridin-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one?

3-[(1S,2S)-1-[2-[(3R)-3-[1-(4-fluoro-3,5-dimethylphenyl)-5-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-3-(iodomethyl)pyrazol-4-yl]morpholine-4-carbonyl]-5-[(7S)-4-oxaspiro[2.5]octan-7-yl]pyrrolo[2,3-b]pyridin-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 1037.87 g/mol, XLogP of 6.98, 9 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S,2S)-1-[2-[(3R)-3-[1-(4-fluoro-3,5-dimethylphenyl)-5-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-3-(iodomethyl)pyrazol-4-yl]morpholine-4-carbonyl]-5-[(7S)-4-oxaspiro[2.5]octan-7-yl]pyrrolo[2,3-b]pyridin-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 177359104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).