3-[(1S,2S)-1-[2-[(4S)-1'-acetyl-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-methylspiro[4,7-dihydropyrazolo[4,3-c]pyridine-6,2'-pyrrolidine]-5-carbonyl]-5-[(4S)-2,2-dimethyloxan-4-yl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one

C53H55F2N11O6 — CID 176798191

About 3-[(1S,2S)-1-[2-[(4S)-1'-acetyl-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-methylspiro[4,7-dihydropyrazolo[4,3-c]pyridine-6,2'-pyrrolidine]-5-carbonyl]-5-[(4S)-2,2-dimethyloxan-4-yl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one

3-[(1S,2S)-1-[2-[(4S)-1'-acetyl-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-methylspiro[4,7-dihydropyrazolo[4,3-c]pyridine-6,2'-pyrrolidine]-5-carbonyl]-5-[(4S)-2,2-dimethyloxan-4-yl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 176798191) has the molecular formula C53H55F2N11O6 and a molecular weight of 980.09 g/mol. Its IUPAC name is 3-[(1S,2S)-1-[2-[(4S)-1'-acetyl-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-methylspiro[4,7-dihydropyrazolo[4,3-c]pyridine-6,2'-pyrrolidine]-5-carbonyl]-5-[(4S)-2,2-dimethyloxan-4-yl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

• Compound Name: 3-[(1S,2S)-1-[2-[(4S)-1'-acetyl-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-methylspiro[4,7-dihydropyrazolo[4,3-c]pyridine-6,2'-pyrrolidine]-5-carbonyl]-5-[(4S)-2,2-dimethyloxan-4-yl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one
• PubChem CID: 176798191
• Molecular Formula: C53H55F2N11O6
• Molecular Weight: 980.09 g/mol
• Exact Mass: 979.43
• IUPAC Name: 3-[(1S,2S)-1-[2-[(4S)-1'-acetyl-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-methylspiro[4,7-dihydropyrazolo[4,3-c]pyridine-6,2'-pyrrolidine]-5-carbonyl]-5-[(4S)-2,2-dimethyloxan-4-yl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one
• SMILES: CC(=O)N1CCCC12Cc1nn(-c3cc(C)c(F)c(C)c3)c(-n3ccn(-c4ccc5c(cnn5C)c4F)c3=O)c1[C@H](C)N2C(=O)c1cc2cc([C@H]3CCOC(C)(C)C3)ccc2n1[C@@]1(c2noc(=O)[nH]2)C[C@@H]1C
• InChI: InChI=1S/C53H55F2N11O6/c1-28-20-36(21-29(2)44(28)54)66-46(62-18-17-61(50(62)70)41-13-12-40-37(45(41)55)27-56-60(40)8)43-31(4)64(52(26-38(43)58-66)15-9-16-63(52)32(5)67)47(68)42-23-35-22-33(34-14-19-71-51(6,7)25-34)10-11-39(35)65(42)53(24-30(53)3)48-57-49(69)72-59-48/h10-13,17-18,20-23,27,30-31,34H,9,14-16,19,24-26H2,1-8H3,(H,57,59,69)/t30-,31-,34-,52?,53-/m0/s1
• InChIKey: CCNOXHKIKVYLQS-PDHZGBARSA-N
• XLogP: 7.78
• TPSA: 176.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	980.09
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2S)-1-[2-[(4S)-1'-acetyl-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-methylspiro[4,7-dihydropyrazolo[4,3-c]pyridine-6,2'-pyrrolidine]-5-carbonyl]-5-[(4S)-2,2-dimethyloxan-4-yl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one?

The IUPAC name of 3-[(1S,2S)-1-[2-[(4S)-1'-acetyl-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-methylspiro[4,7-dihydropyrazolo[4,3-c]pyridine-6,2'-pyrrolidine]-5-carbonyl]-5-[(4S)-2,2-dimethyloxan-4-yl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one (CID 176798191) is 3-[(1S,2S)-1-[2-[(4S)-1'-acetyl-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-methylspiro[4,7-dihydropyrazolo[4,3-c]pyridine-6,2'-pyrrolidine]-5-carbonyl]-5-[(4S)-2,2-dimethyloxan-4-yl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one.

What is the SMILES notation for 3-[(1S,2S)-1-[2-[(4S)-1'-acetyl-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-methylspiro[4,7-dihydropyrazolo[4,3-c]pyridine-6,2'-pyrrolidine]-5-carbonyl]-5-[(4S)-2,2-dimethyloxan-4-yl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one?

The canonical SMILES for 3-[(1S,2S)-1-[2-[(4S)-1'-acetyl-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-methylspiro[4,7-dihydropyrazolo[4,3-c]pyridine-6,2'-pyrrolidine]-5-carbonyl]-5-[(4S)-2,2-dimethyloxan-4-yl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one is CC(=O)N1CCCC12Cc1nn(-c3cc(C)c(F)c(C)c3)c(-n3ccn(-c4ccc5c(cnn5C)c4F)c3=O)c1[C@H](C)N2C(=O)c1cc2cc([C@H]3CCOC(C)(C)C3)ccc2n1[C@@]1(c2noc(=O)[nH]2)C[C@@H]1C.

What is the InChIKey of 3-[(1S,2S)-1-[2-[(4S)-1'-acetyl-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-methylspiro[4,7-dihydropyrazolo[4,3-c]pyridine-6,2'-pyrrolidine]-5-carbonyl]-5-[(4S)-2,2-dimethyloxan-4-yl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one?

The InChIKey is CCNOXHKIKVYLQS-PDHZGBARSA-N. The full InChI is InChI=1S/C53H55F2N11O6/c1-28-20-36(21-29(2)44(28)54)66-46(62-18-17-61(50(62)70)41-13-12-40-37(45(41)55)27-56-60(40)8)43-31(4)64(52(26-38(43)58-66)15-9-16-63(52)32(5)67)47(68)42-23-35-22-33(34-14-19-71-51(6,7)25-34)10-11-39(35)65(42)53(24-30(53)3)48-57-49(69)72-59-48/h10-13,17-18,20-23,27,30-31,34H,9,14-16,19,24-26H2,1-8H3,(H,57,59,69)/t30-,31-,34-,52?,53-/m0/s1.

What are the key properties of 3-[(1S,2S)-1-[2-[(4S)-1'-acetyl-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-methylspiro[4,7-dihydropyrazolo[4,3-c]pyridine-6,2'-pyrrolidine]-5-carbonyl]-5-[(4S)-2,2-dimethyloxan-4-yl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one?

3-[(1S,2S)-1-[2-[(4S)-1'-acetyl-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-methylspiro[4,7-dihydropyrazolo[4,3-c]pyridine-6,2'-pyrrolidine]-5-carbonyl]-5-[(4S)-2,2-dimethyloxan-4-yl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 980.09 g/mol, XLogP of 7.78, 7 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S,2S)-1-[2-[(4S)-1'-acetyl-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-methylspiro[4,7-dihydropyrazolo[4,3-c]pyridine-6,2'-pyrrolidine]-5-carbonyl]-5-[(4S)-2,2-dimethyloxan-4-yl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 176798191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).