3-[(1R,2S)-1-[2-[(4S)-2-(3-cyclopropyl-4-fluorophenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-methyl-5a,6,7,8,9,9a-hexahydro-4H-pyrazolo[4,3-c]quinoline-5-carbonyl]-7-[(4S)-2,2-dimethyloxan-4-yl]indolizin-3-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one

C53H54F2N10O5 — CID 177273196

About 3-[(1R,2S)-1-[2-[(4S)-2-(3-cyclopropyl-4-fluorophenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-methyl-5a,6,7,8,9,9a-hexahydro-4H-pyrazolo[4,3-c]quinoline-5-carbonyl]-7-[(4S)-2,2-dimethyloxan-4-yl]indolizin-3-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one

3-[(1R,2S)-1-[2-[(4S)-2-(3-cyclopropyl-4-fluorophenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-methyl-5a,6,7,8,9,9a-hexahydro-4H-pyrazolo[4,3-c]quinoline-5-carbonyl]-7-[(4S)-2,2-dimethyloxan-4-yl]indolizin-3-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 177273196) has the molecular formula C53H54F2N10O5 and a molecular weight of 949.08 g/mol. Its IUPAC name is 3-[(1R,2S)-1-[2-[(4S)-2-(3-cyclopropyl-4-fluorophenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-methyl-5a,6,7,8,9,9a-hexahydro-4H-pyrazolo[4,3-c]quinoline-5-carbonyl]-7-[(4S)-2,2-dimethyloxan-4-yl]indolizin-3-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

• Compound Name: 3-[(1R,2S)-1-[2-[(4S)-2-(3-cyclopropyl-4-fluorophenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-methyl-5a,6,7,8,9,9a-hexahydro-4H-pyrazolo[4,3-c]quinoline-5-carbonyl]-7-[(4S)-2,2-dimethyloxan-4-yl]indolizin-3-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one
• PubChem CID: 177273196
• Molecular Formula: C53H54F2N10O5
• Molecular Weight: 949.08 g/mol
• Exact Mass: 948.42
• IUPAC Name: 3-[(1R,2S)-1-[2-[(4S)-2-(3-cyclopropyl-4-fluorophenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-methyl-5a,6,7,8,9,9a-hexahydro-4H-pyrazolo[4,3-c]quinoline-5-carbonyl]-7-[(4S)-2,2-dimethyloxan-4-yl]indolizin-3-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one
• SMILES: C[C@H]1c2c(nn(-c3ccc(F)c(C4CC4)c3)c2-n2ccn(-c3ccc4c(cnn4C)c3F)c2=O)C2CCCCC2N1C(=O)c1cc2cc([C@H]3CCOC(C)(C)C3)ccn2c1[C@@]1(c2noc(=O)[nH]2)C[C@@H]1C
• InChI: InChI=1S/C53H54F2N10O5/c1-28-25-53(28,49-57-50(67)70-59-49)46-37(24-34-22-31(16-18-61(34)46)32-17-21-69-52(3,4)26-32)48(66)64-29(2)43-45(35-8-6-7-9-41(35)64)58-65(33-12-13-39(54)36(23-33)30-10-11-30)47(43)63-20-19-62(51(63)68)42-15-14-40-38(44(42)55)27-56-60(40)5/h12-16,18-20,22-24,27-30,32,35,41H,6-11,17,21,25-26H2,1-5H3,(H,57,59,67)/t28-,29-,32-,35?,41?,53+/m0/s1
• InChIKey: MCGJLXSONUAWFO-XSRUMNJBSA-N
• XLogP: 9.03
• TPSA: 155.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	949.08
LogP ≤ 5	9.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2S)-1-[2-[(4S)-2-(3-cyclopropyl-4-fluorophenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-methyl-5a,6,7,8,9,9a-hexahydro-4H-pyrazolo[4,3-c]quinoline-5-carbonyl]-7-[(4S)-2,2-dimethyloxan-4-yl]indolizin-3-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one?

The IUPAC name of 3-[(1R,2S)-1-[2-[(4S)-2-(3-cyclopropyl-4-fluorophenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-methyl-5a,6,7,8,9,9a-hexahydro-4H-pyrazolo[4,3-c]quinoline-5-carbonyl]-7-[(4S)-2,2-dimethyloxan-4-yl]indolizin-3-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one (CID 177273196) is 3-[(1R,2S)-1-[2-[(4S)-2-(3-cyclopropyl-4-fluorophenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-methyl-5a,6,7,8,9,9a-hexahydro-4H-pyrazolo[4,3-c]quinoline-5-carbonyl]-7-[(4S)-2,2-dimethyloxan-4-yl]indolizin-3-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one.

What is the SMILES notation for 3-[(1R,2S)-1-[2-[(4S)-2-(3-cyclopropyl-4-fluorophenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-methyl-5a,6,7,8,9,9a-hexahydro-4H-pyrazolo[4,3-c]quinoline-5-carbonyl]-7-[(4S)-2,2-dimethyloxan-4-yl]indolizin-3-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one?

The canonical SMILES for 3-[(1R,2S)-1-[2-[(4S)-2-(3-cyclopropyl-4-fluorophenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-methyl-5a,6,7,8,9,9a-hexahydro-4H-pyrazolo[4,3-c]quinoline-5-carbonyl]-7-[(4S)-2,2-dimethyloxan-4-yl]indolizin-3-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one is C[C@H]1c2c(nn(-c3ccc(F)c(C4CC4)c3)c2-n2ccn(-c3ccc4c(cnn4C)c3F)c2=O)C2CCCCC2N1C(=O)c1cc2cc([C@H]3CCOC(C)(C)C3)ccn2c1[C@@]1(c2noc(=O)[nH]2)C[C@@H]1C.

What is the InChIKey of 3-[(1R,2S)-1-[2-[(4S)-2-(3-cyclopropyl-4-fluorophenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-methyl-5a,6,7,8,9,9a-hexahydro-4H-pyrazolo[4,3-c]quinoline-5-carbonyl]-7-[(4S)-2,2-dimethyloxan-4-yl]indolizin-3-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one?

The InChIKey is MCGJLXSONUAWFO-XSRUMNJBSA-N. The full InChI is InChI=1S/C53H54F2N10O5/c1-28-25-53(28,49-57-50(67)70-59-49)46-37(24-34-22-31(16-18-61(34)46)32-17-21-69-52(3,4)26-32)48(66)64-29(2)43-45(35-8-6-7-9-41(35)64)58-65(33-12-13-39(54)36(23-33)30-10-11-30)47(43)63-20-19-62(51(63)68)42-15-14-40-38(44(42)55)27-56-60(40)5/h12-16,18-20,22-24,27-30,32,35,41H,6-11,17,21,25-26H2,1-5H3,(H,57,59,67)/t28-,29-,32-,35?,41?,53+/m0/s1.

What are the key properties of 3-[(1R,2S)-1-[2-[(4S)-2-(3-cyclopropyl-4-fluorophenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-methyl-5a,6,7,8,9,9a-hexahydro-4H-pyrazolo[4,3-c]quinoline-5-carbonyl]-7-[(4S)-2,2-dimethyloxan-4-yl]indolizin-3-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one?

3-[(1R,2S)-1-[2-[(4S)-2-(3-cyclopropyl-4-fluorophenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-methyl-5a,6,7,8,9,9a-hexahydro-4H-pyrazolo[4,3-c]quinoline-5-carbonyl]-7-[(4S)-2,2-dimethyloxan-4-yl]indolizin-3-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 949.08 g/mol, XLogP of 9.03, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R,2S)-1-[2-[(4S)-2-(3-cyclopropyl-4-fluorophenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-methyl-5a,6,7,8,9,9a-hexahydro-4H-pyrazolo[4,3-c]quinoline-5-carbonyl]-7-[(4S)-2,2-dimethyloxan-4-yl]indolizin-3-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 177273196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).