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]-4-methyl-3'-propan-2-yloxyspiro[4,6-dihydropyrazolo[4,3-c]pyridine-7,1'-cyclobutane]-5-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one

C54H58F2N10O6 — CID 176798405

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]-4-methyl-3'-propan-2-yloxyspiro[4,6-dihydropyrazolo[4,3-c]pyridine-7,1'-cyclobutane]-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]-4-methyl-3'-propan-2-yloxyspiro[4,6-dihydropyrazolo[4,3-c]pyridine-7,1'-cyclobutane]-5-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 176798405) has the molecular formula C54H58F2N10O6 and a molecular weight of 981.12 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]-4-methyl-3'-propan-2-yloxyspiro[4,6-dihydropyrazolo[4,3-c]pyridine-7,1'-cyclobutane]-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]-4-methyl-3'-propan-2-yloxyspiro[4,6-dihydropyrazolo[4,3-c]pyridine-7,1'-cyclobutane]-5-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one
• PubChem CID: 176798405
• Molecular Formula: C54H58F2N10O6
• Molecular Weight: 981.12 g/mol
• Exact Mass: 980.45
• 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]-4-methyl-3'-propan-2-yloxyspiro[4,6-dihydropyrazolo[4,3-c]pyridine-7,1'-cyclobutane]-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)CC32CC(OC(C)C)C2)cc(C)c1F
• InChI: InChI=1S/C54H58F2N10O6/c1-28(2)71-37-24-53(25-37)27-64(48(67)42-21-35-20-33(34-14-17-70-52(7,8)23-34)10-11-39(35)65(42)54(22-31(54)5)49-58-50(68)72-60-49)32(6)43-46(53)59-66(36-18-29(3)44(55)30(4)19-36)47(43)63-16-15-62(51(63)69)41-13-12-40-38(45(41)56)26-57-61(40)9/h10-13,15-16,18-21,26,28,31-32,34,37H,14,17,22-25,27H2,1-9H3,(H,58,60,68)/t31-,32-,34-,37?,53?,54-/m0/s1
• InChIKey: DYLRKUHNNZNEBV-LDZYHPKKSA-N
• XLogP: 8.72
• TPSA: 165.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	981.12
LogP ≤ 5	8.72
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]-4-methyl-3'-propan-2-yloxyspiro[4,6-dihydropyrazolo[4,3-c]pyridine-7,1'-cyclobutane]-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]-4-methyl-3'-propan-2-yloxyspiro[4,6-dihydropyrazolo[4,3-c]pyridine-7,1'-cyclobutane]-5-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one (CID 176798405) 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]-4-methyl-3'-propan-2-yloxyspiro[4,6-dihydropyrazolo[4,3-c]pyridine-7,1'-cyclobutane]-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]-4-methyl-3'-propan-2-yloxyspiro[4,6-dihydropyrazolo[4,3-c]pyridine-7,1'-cyclobutane]-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]-4-methyl-3'-propan-2-yloxyspiro[4,6-dihydropyrazolo[4,3-c]pyridine-7,1'-cyclobutane]-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)CC32CC(OC(C)C)C2)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]-4-methyl-3'-propan-2-yloxyspiro[4,6-dihydropyrazolo[4,3-c]pyridine-7,1'-cyclobutane]-5-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one?

The InChIKey is DYLRKUHNNZNEBV-LDZYHPKKSA-N. The full InChI is InChI=1S/C54H58F2N10O6/c1-28(2)71-37-24-53(25-37)27-64(48(67)42-21-35-20-33(34-14-17-70-52(7,8)23-34)10-11-39(35)65(42)54(22-31(54)5)49-58-50(68)72-60-49)32(6)43-46(53)59-66(36-18-29(3)44(55)30(4)19-36)47(43)63-16-15-62(51(63)69)41-13-12-40-38(45(41)56)26-57-61(40)9/h10-13,15-16,18-21,26,28,31-32,34,37H,14,17,22-25,27H2,1-9H3,(H,58,60,68)/t31-,32-,34-,37?,53?,54-/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]-4-methyl-3'-propan-2-yloxyspiro[4,6-dihydropyrazolo[4,3-c]pyridine-7,1'-cyclobutane]-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]-4-methyl-3'-propan-2-yloxyspiro[4,6-dihydropyrazolo[4,3-c]pyridine-7,1'-cyclobutane]-5-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 981.12 g/mol, XLogP of 8.72, 9 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]-4-methyl-3'-propan-2-yloxyspiro[4,6-dihydropyrazolo[4,3-c]pyridine-7,1'-cyclobutane]-5-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 176798405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).