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

C53H57F2N11O5 — CID 176798184

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

3-[(1S,2S)-1-[5-[(4S)-2,2-dimethyloxan-4-yl]-2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-1',4-dimethylspiro[4,6-dihydropyrazolo[4,3-c]pyridine-7,2'-piperidine]-5-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 176798184) has the molecular formula C53H57F2N11O5 and a molecular weight of 966.11 g/mol. Its IUPAC name is 3-[(1S,2S)-1-[5-[(4S)-2,2-dimethyloxan-4-yl]-2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-1',4-dimethylspiro[4,6-dihydropyrazolo[4,3-c]pyridine-7,2'-piperidine]-5-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

• Compound Name: 3-[(1S,2S)-1-[5-[(4S)-2,2-dimethyloxan-4-yl]-2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-1',4-dimethylspiro[4,6-dihydropyrazolo[4,3-c]pyridine-7,2'-piperidine]-5-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one
• PubChem CID: 176798184
• Molecular Formula: C53H57F2N11O5
• Molecular Weight: 966.11 g/mol
• Exact Mass: 965.45
• IUPAC Name: 3-[(1S,2S)-1-[5-[(4S)-2,2-dimethyloxan-4-yl]-2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-1',4-dimethylspiro[4,6-dihydropyrazolo[4,3-c]pyridine-7,2'-piperidine]-5-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one
• SMILES: Cc1cc(-n2nc3c(c2-n2ccn(-c4ccc5c(cnn5C)c4F)c2=O)[C@H](C)N(C(=O)c2cc4cc([C@H]5CCOC(C)(C)C5)ccc4n2[C@@]2(c4noc(=O)[nH]4)C[C@@H]2C)CC32CCCCN2C)cc(C)c1F
• InChI: InChI=1S/C53H57F2N11O5/c1-29-21-36(22-30(2)43(29)54)66-46(63-19-18-62(50(63)69)40-14-13-39-37(44(40)55)27-56-61(39)8)42-32(4)64(28-52(45(42)58-66)16-9-10-17-60(52)7)47(67)41-24-35-23-33(34-15-20-70-51(5,6)26-34)11-12-38(35)65(41)53(25-31(53)3)48-57-49(68)71-59-48/h11-14,18-19,21-24,27,31-32,34H,9-10,15-17,20,25-26,28H2,1-8H3,(H,57,59,68)/t31-,32-,34-,52?,53-/m0/s1
• InChIKey: KXTBWCPYOIHMNO-KKQZHCQOSA-N
• XLogP: 8.21
• TPSA: 159.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	966.11
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

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

The IUPAC name of 3-[(1S,2S)-1-[5-[(4S)-2,2-dimethyloxan-4-yl]-2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-1',4-dimethylspiro[4,6-dihydropyrazolo[4,3-c]pyridine-7,2'-piperidine]-5-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one (CID 176798184) is 3-[(1S,2S)-1-[5-[(4S)-2,2-dimethyloxan-4-yl]-2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-1',4-dimethylspiro[4,6-dihydropyrazolo[4,3-c]pyridine-7,2'-piperidine]-5-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one.

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

The canonical SMILES for 3-[(1S,2S)-1-[5-[(4S)-2,2-dimethyloxan-4-yl]-2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-1',4-dimethylspiro[4,6-dihydropyrazolo[4,3-c]pyridine-7,2'-piperidine]-5-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one is Cc1cc(-n2nc3c(c2-n2ccn(-c4ccc5c(cnn5C)c4F)c2=O)[C@H](C)N(C(=O)c2cc4cc([C@H]5CCOC(C)(C)C5)ccc4n2[C@@]2(c4noc(=O)[nH]4)C[C@@H]2C)CC32CCCCN2C)cc(C)c1F.

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

The InChIKey is KXTBWCPYOIHMNO-KKQZHCQOSA-N. The full InChI is InChI=1S/C53H57F2N11O5/c1-29-21-36(22-30(2)43(29)54)66-46(63-19-18-62(50(63)69)40-14-13-39-37(44(40)55)27-56-61(39)8)42-32(4)64(28-52(45(42)58-66)16-9-10-17-60(52)7)47(67)41-24-35-23-33(34-15-20-70-51(5,6)26-34)11-12-38(35)65(41)53(25-31(53)3)48-57-49(68)71-59-48/h11-14,18-19,21-24,27,31-32,34H,9-10,15-17,20,25-26,28H2,1-8H3,(H,57,59,68)/t31-,32-,34-,52?,53-/m0/s1.

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

3-[(1S,2S)-1-[5-[(4S)-2,2-dimethyloxan-4-yl]-2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-1',4-dimethylspiro[4,6-dihydropyrazolo[4,3-c]pyridine-7,2'-piperidine]-5-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 966.11 g/mol, XLogP of 8.21, 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-[5-[(4S)-2,2-dimethyloxan-4-yl]-2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-1',4-dimethylspiro[4,6-dihydropyrazolo[4,3-c]pyridine-7,2'-piperidine]-5-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 176798184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).