3-[(1S,2S)-1-[2-[8-(3-cyclopropyl-4-fluorophenyl)-9-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-3,7,8-triazatricyclo[4.3.0.02,5]nona-1(9),6-diene-3-carbonyl]-5-[(4S)-2,2-dimethyloxan-4-yl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one

C48H44F2N10O5 — CID 176798440

About 3-[(1S,2S)-1-[2-[8-(3-cyclopropyl-4-fluorophenyl)-9-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-3,7,8-triazatricyclo[4.3.0.02,5]nona-1(9),6-diene-3-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-[8-(3-cyclopropyl-4-fluorophenyl)-9-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-3,7,8-triazatricyclo[4.3.0.02,5]nona-1(9),6-diene-3-carbonyl]-5-[(4S)-2,2-dimethyloxan-4-yl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 176798440) has the molecular formula C48H44F2N10O5 and a molecular weight of 878.94 g/mol. Its IUPAC name is 3-[(1S,2S)-1-[2-[8-(3-cyclopropyl-4-fluorophenyl)-9-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-3,7,8-triazatricyclo[4.3.0.02,5]nona-1(9),6-diene-3-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-[8-(3-cyclopropyl-4-fluorophenyl)-9-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-3,7,8-triazatricyclo[4.3.0.02,5]nona-1(9),6-diene-3-carbonyl]-5-[(4S)-2,2-dimethyloxan-4-yl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one
• PubChem CID: 176798440
• Molecular Formula: C48H44F2N10O5
• Molecular Weight: 878.94 g/mol
• Exact Mass: 878.35
• IUPAC Name: 3-[(1S,2S)-1-[2-[8-(3-cyclopropyl-4-fluorophenyl)-9-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-3,7,8-triazatricyclo[4.3.0.02,5]nona-1(9),6-diene-3-carbonyl]-5-[(4S)-2,2-dimethyloxan-4-yl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one
• SMILES: C[C@H]1C[C@]1(c1noc(=O)[nH]1)n1c(C(=O)N2CC3c4nn(-c5ccc(F)c(C6CC6)c5)c(-n5ccn(-c6ccc7c(cnn7C)c6F)c5=O)c4C32)cc2cc([C@H]3CCOC(C)(C)C3)ccc21
• InChI: InChI=1S/C48H44F2N10O5/c1-24-20-48(24,44-52-45(62)65-54-44)59-34-10-7-26(27-13-16-64-47(2,3)21-27)17-28(34)18-37(59)43(61)58-23-32-40-38(41(32)58)42(60(53-40)29-8-9-33(49)30(19-29)25-5-6-25)57-15-14-56(46(57)63)36-12-11-35-31(39(36)50)22-51-55(35)4/h7-12,14-15,17-19,22,24-25,27,32,41H,5-6,13,16,20-21,23H2,1-4H3,(H,52,54,62)/t24-,27-,32?,41?,48-/m0/s1
• InChIKey: PIQWATGQTCYYQE-HRTHHSTMSA-N
• XLogP: 7.24
• TPSA: 155.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	878.94
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2S)-1-[2-[8-(3-cyclopropyl-4-fluorophenyl)-9-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-3,7,8-triazatricyclo[4.3.0.02,5]nona-1(9),6-diene-3-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-[8-(3-cyclopropyl-4-fluorophenyl)-9-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-3,7,8-triazatricyclo[4.3.0.02,5]nona-1(9),6-diene-3-carbonyl]-5-[(4S)-2,2-dimethyloxan-4-yl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one (CID 176798440) is 3-[(1S,2S)-1-[2-[8-(3-cyclopropyl-4-fluorophenyl)-9-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-3,7,8-triazatricyclo[4.3.0.02,5]nona-1(9),6-diene-3-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-[8-(3-cyclopropyl-4-fluorophenyl)-9-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-3,7,8-triazatricyclo[4.3.0.02,5]nona-1(9),6-diene-3-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-[8-(3-cyclopropyl-4-fluorophenyl)-9-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-3,7,8-triazatricyclo[4.3.0.02,5]nona-1(9),6-diene-3-carbonyl]-5-[(4S)-2,2-dimethyloxan-4-yl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one is C[C@H]1C[C@]1(c1noc(=O)[nH]1)n1c(C(=O)N2CC3c4nn(-c5ccc(F)c(C6CC6)c5)c(-n5ccn(-c6ccc7c(cnn7C)c6F)c5=O)c4C32)cc2cc([C@H]3CCOC(C)(C)C3)ccc21.

What is the InChIKey of 3-[(1S,2S)-1-[2-[8-(3-cyclopropyl-4-fluorophenyl)-9-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-3,7,8-triazatricyclo[4.3.0.02,5]nona-1(9),6-diene-3-carbonyl]-5-[(4S)-2,2-dimethyloxan-4-yl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one?

The InChIKey is PIQWATGQTCYYQE-HRTHHSTMSA-N. The full InChI is InChI=1S/C48H44F2N10O5/c1-24-20-48(24,44-52-45(62)65-54-44)59-34-10-7-26(27-13-16-64-47(2,3)21-27)17-28(34)18-37(59)43(61)58-23-32-40-38(41(32)58)42(60(53-40)29-8-9-33(49)30(19-29)25-5-6-25)57-15-14-56(46(57)63)36-12-11-35-31(39(36)50)22-51-55(35)4/h7-12,14-15,17-19,22,24-25,27,32,41H,5-6,13,16,20-21,23H2,1-4H3,(H,52,54,62)/t24-,27-,32?,41?,48-/m0/s1.

What are the key properties of 3-[(1S,2S)-1-[2-[8-(3-cyclopropyl-4-fluorophenyl)-9-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-3,7,8-triazatricyclo[4.3.0.02,5]nona-1(9),6-diene-3-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-[8-(3-cyclopropyl-4-fluorophenyl)-9-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-3,7,8-triazatricyclo[4.3.0.02,5]nona-1(9),6-diene-3-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 878.94 g/mol, XLogP of 7.24, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S,2S)-1-[2-[8-(3-cyclopropyl-4-fluorophenyl)-9-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-3,7,8-triazatricyclo[4.3.0.02,5]nona-1(9),6-diene-3-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 176798440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).