5-O-benzyl 1-O'-tert-butyl (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-7,4'-piperidine]-1',5-dicarboxylate

C43H46F2N8O5 — CID 176798277

About 5-O-benzyl 1-O'-tert-butyl (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-7,4'-piperidine]-1',5-dicarboxylate

5-O-benzyl 1-O'-tert-butyl (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-7,4'-piperidine]-1',5-dicarboxylate (PubChem CID 176798277) has the molecular formula C43H46F2N8O5 and a molecular weight of 792.89 g/mol. Its IUPAC name is 5-O-benzyl 1-O'-tert-butyl (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-7,4'-piperidine]-1',5-dicarboxylate.

Molecular Properties

• Compound Name: 5-O-benzyl 1-O'-tert-butyl (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-7,4'-piperidine]-1',5-dicarboxylate
• PubChem CID: 176798277
• Molecular Formula: C43H46F2N8O5
• Molecular Weight: 792.89 g/mol
• Exact Mass: 792.36
• IUPAC Name: 5-O-benzyl 1-O'-tert-butyl (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-7,4'-piperidine]-1',5-dicarboxylate
• SMILES: Cc1cc(-n2nc3c(c2-n2ccn(-c4ccc5c(cnn5C)c4F)c2=O)[C@H](C)N(C(=O)OCc2ccccc2)CC32CCN(C(=O)OC(C)(C)C)CC2)cc(C)c1F
• InChI: InChI=1S/C43H46F2N8O5/c1-26-21-30(22-27(2)35(26)44)53-38(51-20-19-50(39(51)54)33-14-13-32-31(36(33)45)23-46-48(32)7)34-28(3)52(41(56)57-24-29-11-9-8-10-12-29)25-43(37(34)47-53)15-17-49(18-16-43)40(55)58-42(4,5)6/h8-14,19-23,28H,15-18,24-25H2,1-7H3/t28-/m0/s1
• InChIKey: WUGKYLDFTGNUPX-NDEPHWFRSA-N
• XLogP: 7.58
• TPSA: 121.65 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	792.89
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5-O-benzyl 1-O'-tert-butyl (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-7,4'-piperidine]-1',5-dicarboxylate?

The IUPAC name of 5-O-benzyl 1-O'-tert-butyl (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-7,4'-piperidine]-1',5-dicarboxylate (CID 176798277) is 5-O-benzyl 1-O'-tert-butyl (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-7,4'-piperidine]-1',5-dicarboxylate.

What is the SMILES notation for 5-O-benzyl 1-O'-tert-butyl (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-7,4'-piperidine]-1',5-dicarboxylate?

The canonical SMILES for 5-O-benzyl 1-O'-tert-butyl (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-7,4'-piperidine]-1',5-dicarboxylate is Cc1cc(-n2nc3c(c2-n2ccn(-c4ccc5c(cnn5C)c4F)c2=O)[C@H](C)N(C(=O)OCc2ccccc2)CC32CCN(C(=O)OC(C)(C)C)CC2)cc(C)c1F.

What is the InChIKey of 5-O-benzyl 1-O'-tert-butyl (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-7,4'-piperidine]-1',5-dicarboxylate?

The InChIKey is WUGKYLDFTGNUPX-NDEPHWFRSA-N. The full InChI is InChI=1S/C43H46F2N8O5/c1-26-21-30(22-27(2)35(26)44)53-38(51-20-19-50(39(51)54)33-14-13-32-31(36(33)45)23-46-48(32)7)34-28(3)52(41(56)57-24-29-11-9-8-10-12-29)25-43(37(34)47-53)15-17-49(18-16-43)40(55)58-42(4,5)6/h8-14,19-23,28H,15-18,24-25H2,1-7H3/t28-/m0/s1.

What are the key properties of 5-O-benzyl 1-O'-tert-butyl (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-7,4'-piperidine]-1',5-dicarboxylate?

5-O-benzyl 1-O'-tert-butyl (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-7,4'-piperidine]-1',5-dicarboxylate has a molecular weight of 792.89 g/mol, XLogP of 7.58, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-O-benzyl 1-O'-tert-butyl (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-7,4'-piperidine]-1',5-dicarboxylate is sourced from PubChem (CID 176798277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).