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-methylspiro[4,6-dihydropyrazolo[4,3-c]pyridine-7,2'-azetidine]-5-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one

C50H51F2N11O5 — CID 176798198

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-methylspiro[4,6-dihydropyrazolo[4,3-c]pyridine-7,2'-azetidine]-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-methylspiro[4,6-dihydropyrazolo[4,3-c]pyridine-7,2'-azetidine]-5-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 176798198) has the molecular formula C50H51F2N11O5 and a molecular weight of 924.03 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-methylspiro[4,6-dihydropyrazolo[4,3-c]pyridine-7,2'-azetidine]-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-methylspiro[4,6-dihydropyrazolo[4,3-c]pyridine-7,2'-azetidine]-5-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one
• PubChem CID: 176798198
• Molecular Formula: C50H51F2N11O5
• Molecular Weight: 924.03 g/mol
• Exact Mass: 923.40
• 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-methylspiro[4,6-dihydropyrazolo[4,3-c]pyridine-7,2'-azetidine]-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)CC32CCN2)cc(C)c1F
• InChI: InChI=1S/C50H51F2N11O5/c1-26-18-33(19-27(2)40(26)51)63-43(60-16-15-59(47(60)66)37-11-10-36-34(41(37)52)24-54-58(36)7)39-29(4)61(25-49(13-14-53-49)42(39)56-63)44(64)38-21-32-20-30(31-12-17-67-48(5,6)23-31)8-9-35(32)62(38)50(22-28(50)3)45-55-46(65)68-57-45/h8-11,15-16,18-21,24,28-29,31,53H,12-14,17,22-23,25H2,1-7H3,(H,55,57,65)/t28-,29-,31-,49?,50-/m0/s1
• InChIKey: OSOIAYVBXAEFHV-MIMAYKSESA-N
• XLogP: 7.09
• TPSA: 167.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	924.03
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	2
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-methylspiro[4,6-dihydropyrazolo[4,3-c]pyridine-7,2'-azetidine]-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-methylspiro[4,6-dihydropyrazolo[4,3-c]pyridine-7,2'-azetidine]-5-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one (CID 176798198) 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-methylspiro[4,6-dihydropyrazolo[4,3-c]pyridine-7,2'-azetidine]-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-methylspiro[4,6-dihydropyrazolo[4,3-c]pyridine-7,2'-azetidine]-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-methylspiro[4,6-dihydropyrazolo[4,3-c]pyridine-7,2'-azetidine]-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)CC32CCN2)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-methylspiro[4,6-dihydropyrazolo[4,3-c]pyridine-7,2'-azetidine]-5-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one?

The InChIKey is OSOIAYVBXAEFHV-MIMAYKSESA-N. The full InChI is InChI=1S/C50H51F2N11O5/c1-26-18-33(19-27(2)40(26)51)63-43(60-16-15-59(47(60)66)37-11-10-36-34(41(37)52)24-54-58(36)7)39-29(4)61(25-49(13-14-53-49)42(39)56-63)44(64)38-21-32-20-30(31-12-17-67-48(5,6)23-31)8-9-35(32)62(38)50(22-28(50)3)45-55-46(65)68-57-45/h8-11,15-16,18-21,24,28-29,31,53H,12-14,17,22-23,25H2,1-7H3,(H,55,57,65)/t28-,29-,31-,49?,50-/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-methylspiro[4,6-dihydropyrazolo[4,3-c]pyridine-7,2'-azetidine]-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-methylspiro[4,6-dihydropyrazolo[4,3-c]pyridine-7,2'-azetidine]-5-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 924.03 g/mol, XLogP of 7.09, 7 rotatable bonds, 2 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-methylspiro[4,6-dihydropyrazolo[4,3-c]pyridine-7,2'-azetidine]-5-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 176798198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).