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

C51H51F2N11O6 — CID 176798158

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

3-[(1S,2S)-1-[2-[(4S)-1'-acetyl-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-methylspiro[4,7-dihydropyrazolo[4,3-c]pyridine-6,2'-aziridine]-5-carbonyl]-5-[(4S)-2,2-dimethyloxan-4-yl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 176798158) has the molecular formula C51H51F2N11O6 and a molecular weight of 952.04 g/mol. Its IUPAC name is 3-[(1S,2S)-1-[2-[(4S)-1'-acetyl-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-methylspiro[4,7-dihydropyrazolo[4,3-c]pyridine-6,2'-aziridine]-5-carbonyl]-5-[(4S)-2,2-dimethyloxan-4-yl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

• Compound Name: 3-[(1S,2S)-1-[2-[(4S)-1'-acetyl-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-methylspiro[4,7-dihydropyrazolo[4,3-c]pyridine-6,2'-aziridine]-5-carbonyl]-5-[(4S)-2,2-dimethyloxan-4-yl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one
• PubChem CID: 176798158
• Molecular Formula: C51H51F2N11O6
• Molecular Weight: 952.04 g/mol
• Exact Mass: 951.40
• IUPAC Name: 3-[(1S,2S)-1-[2-[(4S)-1'-acetyl-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-methylspiro[4,7-dihydropyrazolo[4,3-c]pyridine-6,2'-aziridine]-5-carbonyl]-5-[(4S)-2,2-dimethyloxan-4-yl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one
• SMILES: CC(=O)N1CC12Cc1nn(-c3cc(C)c(F)c(C)c3)c(-n3ccn(-c4ccc5c(cnn5C)c4F)c3=O)c1[C@H](C)N2C(=O)c1cc2cc([C@H]3CCOC(C)(C)C3)ccc2n1[C@@]1(c2noc(=O)[nH]2)C[C@@H]1C
• InChI: InChI=1S/C51H51F2N11O6/c1-26-17-34(18-27(2)42(26)52)64-44(60-15-14-59(48(60)68)39-12-11-38-35(43(39)53)24-54-58(38)8)41-29(4)62(50(23-36(41)56-64)25-61(50)30(5)65)45(66)40-20-33-19-31(32-13-16-69-49(6,7)22-32)9-10-37(33)63(40)51(21-28(51)3)46-55-47(67)70-57-46/h9-12,14-15,17-20,24,28-29,32H,13,16,21-23,25H2,1-8H3,(H,55,57,67)/t28-,29-,32-,50?,51-,61?/m0/s1
• InChIKey: IQSYFHTYGNDJOZ-FGGUNKCYSA-N
• XLogP: 7.00
• TPSA: 176.01 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	952.04
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[(1S,2S)-1-[2-[(4S)-1'-acetyl-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-methylspiro[4,7-dihydropyrazolo[4,3-c]pyridine-6,2'-aziridine]-5-carbonyl]-5-[(4S)-2,2-dimethyloxan-4-yl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one (CID 176798158) is 3-[(1S,2S)-1-[2-[(4S)-1'-acetyl-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-methylspiro[4,7-dihydropyrazolo[4,3-c]pyridine-6,2'-aziridine]-5-carbonyl]-5-[(4S)-2,2-dimethyloxan-4-yl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one.

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

The canonical SMILES for 3-[(1S,2S)-1-[2-[(4S)-1'-acetyl-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-methylspiro[4,7-dihydropyrazolo[4,3-c]pyridine-6,2'-aziridine]-5-carbonyl]-5-[(4S)-2,2-dimethyloxan-4-yl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one is CC(=O)N1CC12Cc1nn(-c3cc(C)c(F)c(C)c3)c(-n3ccn(-c4ccc5c(cnn5C)c4F)c3=O)c1[C@H](C)N2C(=O)c1cc2cc([C@H]3CCOC(C)(C)C3)ccc2n1[C@@]1(c2noc(=O)[nH]2)C[C@@H]1C.

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

The InChIKey is IQSYFHTYGNDJOZ-FGGUNKCYSA-N. The full InChI is InChI=1S/C51H51F2N11O6/c1-26-17-34(18-27(2)42(26)52)64-44(60-15-14-59(48(60)68)39-12-11-38-35(43(39)53)24-54-58(38)8)41-29(4)62(50(23-36(41)56-64)25-61(50)30(5)65)45(66)40-20-33-19-31(32-13-16-69-49(6,7)22-32)9-10-37(33)63(40)51(21-28(51)3)46-55-47(67)70-57-46/h9-12,14-15,17-20,24,28-29,32H,13,16,21-23,25H2,1-8H3,(H,55,57,67)/t28-,29-,32-,50?,51-,61?/m0/s1.

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

3-[(1S,2S)-1-[2-[(4S)-1'-acetyl-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-methylspiro[4,7-dihydropyrazolo[4,3-c]pyridine-6,2'-aziridine]-5-carbonyl]-5-[(4S)-2,2-dimethyloxan-4-yl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 952.04 g/mol, XLogP of 7.00, 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-[2-[(4S)-1'-acetyl-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-methylspiro[4,7-dihydropyrazolo[4,3-c]pyridine-6,2'-aziridine]-5-carbonyl]-5-[(4S)-2,2-dimethyloxan-4-yl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 176798158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).