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]-4,7-dimethyl-4,5a,6,8,9,9a-hexahydropyrazolo[4,3-c][1,7]naphthyridine-5-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one

C52H55F2N11O5 — CID 176798287

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]-4,7-dimethyl-4,5a,6,8,9,9a-hexahydropyrazolo[4,3-c][1,7]naphthyridine-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]-4,7-dimethyl-4,5a,6,8,9,9a-hexahydropyrazolo[4,3-c][1,7]naphthyridine-5-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 176798287) has the molecular formula C52H55F2N11O5 and a molecular weight of 952.08 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]-4,7-dimethyl-4,5a,6,8,9,9a-hexahydropyrazolo[4,3-c][1,7]naphthyridine-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]-4,7-dimethyl-4,5a,6,8,9,9a-hexahydropyrazolo[4,3-c][1,7]naphthyridine-5-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one
• PubChem CID: 176798287
• Molecular Formula: C52H55F2N11O5
• Molecular Weight: 952.08 g/mol
• Exact Mass: 951.44
• 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]-4,7-dimethyl-4,5a,6,8,9,9a-hexahydropyrazolo[4,3-c][1,7]naphthyridine-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)C2CN(C)CCC32)cc(C)c1F
• InChI: InChI=1S/C52H55F2N11O5/c1-27-19-34(20-28(2)43(27)53)65-46(62-17-16-61(50(62)68)39-12-11-38-36(44(39)54)25-55-60(38)8)42-30(4)63(41-26-59(7)15-13-35(41)45(42)57-65)47(66)40-22-33-21-31(32-14-18-69-51(5,6)24-32)9-10-37(33)64(40)52(23-29(52)3)48-56-49(67)70-58-48/h9-12,16-17,19-22,25,29-30,32,35,41H,13-15,18,23-24,26H2,1-8H3,(H,56,58,67)/t29-,30-,32-,35?,41?,52-/m0/s1
• InChIKey: QBDRFEBVIQBUTK-YCNHFTHTSA-N
• XLogP: 7.69
• TPSA: 159.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	952.08
LogP ≤ 5	7.69
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]-4,7-dimethyl-4,5a,6,8,9,9a-hexahydropyrazolo[4,3-c][1,7]naphthyridine-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]-4,7-dimethyl-4,5a,6,8,9,9a-hexahydropyrazolo[4,3-c][1,7]naphthyridine-5-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one (CID 176798287) 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]-4,7-dimethyl-4,5a,6,8,9,9a-hexahydropyrazolo[4,3-c][1,7]naphthyridine-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]-4,7-dimethyl-4,5a,6,8,9,9a-hexahydropyrazolo[4,3-c][1,7]naphthyridine-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]-4,7-dimethyl-4,5a,6,8,9,9a-hexahydropyrazolo[4,3-c][1,7]naphthyridine-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)C2CN(C)CCC32)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]-4,7-dimethyl-4,5a,6,8,9,9a-hexahydropyrazolo[4,3-c][1,7]naphthyridine-5-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one?

The InChIKey is QBDRFEBVIQBUTK-YCNHFTHTSA-N. The full InChI is InChI=1S/C52H55F2N11O5/c1-27-19-34(20-28(2)43(27)53)65-46(62-17-16-61(50(62)68)39-12-11-38-36(44(39)54)25-55-60(38)8)42-30(4)63(41-26-59(7)15-13-35(41)45(42)57-65)47(66)40-22-33-21-31(32-14-18-69-51(5,6)24-32)9-10-37(33)64(40)52(23-29(52)3)48-56-49(67)70-58-48/h9-12,16-17,19-22,25,29-30,32,35,41H,13-15,18,23-24,26H2,1-8H3,(H,56,58,67)/t29-,30-,32-,35?,41?,52-/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]-4,7-dimethyl-4,5a,6,8,9,9a-hexahydropyrazolo[4,3-c][1,7]naphthyridine-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]-4,7-dimethyl-4,5a,6,8,9,9a-hexahydropyrazolo[4,3-c][1,7]naphthyridine-5-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 952.08 g/mol, XLogP of 7.69, 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]-4,7-dimethyl-4,5a,6,8,9,9a-hexahydropyrazolo[4,3-c][1,7]naphthyridine-5-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 176798287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).