3-[(1S,2S)-1-[5-[(4R)-2,2-dimethyloxan-4-yl]-2-[(4S)-2-(4-fluorophenyl)-3-[3-[4-(methoxymethyl)-1-bicyclo[2.2.2]octanyl]-2-oxoimidazol-1-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one

C48H55FN8O6 — CID 167350083

About 3-[(1S,2S)-1-[5-[(4R)-2,2-dimethyloxan-4-yl]-2-[(4S)-2-(4-fluorophenyl)-3-[3-[4-(methoxymethyl)-1-bicyclo[2.2.2]octanyl]-2-oxoimidazol-1-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one

3-[(1S,2S)-1-[5-[(4R)-2,2-dimethyloxan-4-yl]-2-[(4S)-2-(4-fluorophenyl)-3-[3-[4-(methoxymethyl)-1-bicyclo[2.2.2]octanyl]-2-oxoimidazol-1-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 167350083) has the molecular formula C48H55FN8O6 and a molecular weight of 859.02 g/mol. Its IUPAC name is 3-[(1S,2S)-1-[5-[(4R)-2,2-dimethyloxan-4-yl]-2-[(4S)-2-(4-fluorophenyl)-3-[3-[4-(methoxymethyl)-1-bicyclo[2.2.2]octanyl]-2-oxoimidazol-1-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

• Compound Name: 3-[(1S,2S)-1-[5-[(4R)-2,2-dimethyloxan-4-yl]-2-[(4S)-2-(4-fluorophenyl)-3-[3-[4-(methoxymethyl)-1-bicyclo[2.2.2]octanyl]-2-oxoimidazol-1-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one
• PubChem CID: 167350083
• Molecular Formula: C48H55FN8O6
• Molecular Weight: 859.02 g/mol
• Exact Mass: 858.42
• IUPAC Name: 3-[(1S,2S)-1-[5-[(4R)-2,2-dimethyloxan-4-yl]-2-[(4S)-2-(4-fluorophenyl)-3-[3-[4-(methoxymethyl)-1-bicyclo[2.2.2]octanyl]-2-oxoimidazol-1-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one
• SMILES: COCC12CCC(n3ccn(-c4c(-c5ccc(F)cc5)nn5c4[C@H](C)N(C(=O)c4cc6cc([C@@H]7CCOC(C)(C)C7)ccc6n4[C@@]4(c6noc(=O)[nH]6)C[C@@H]4C)CC5)c3=O)(CC1)CC2
• InChI: InChI=1S/C48H55FN8O6/c1-29-26-48(29,42-50-43(59)63-52-42)57-36-11-8-32(33-12-23-62-45(3,4)27-33)24-34(36)25-37(57)41(58)53-20-22-56-39(30(53)2)40(38(51-56)31-6-9-35(49)10-7-31)54-19-21-55(44(54)60)47-16-13-46(14-17-47,15-18-47)28-61-5/h6-11,19,21,24-25,29-30,33H,12-18,20,22-23,26-28H2,1-5H3,(H,50,52,59)/t29-,30-,33+,46?,47?,48-/m0/s1
• InChIKey: YJOKPNSKLVVAKK-MQCVJVDWSA-N
• XLogP: 7.64
• TPSA: 147.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	859.02
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2S)-1-[5-[(4R)-2,2-dimethyloxan-4-yl]-2-[(4S)-2-(4-fluorophenyl)-3-[3-[4-(methoxymethyl)-1-bicyclo[2.2.2]octanyl]-2-oxoimidazol-1-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one?

The IUPAC name of 3-[(1S,2S)-1-[5-[(4R)-2,2-dimethyloxan-4-yl]-2-[(4S)-2-(4-fluorophenyl)-3-[3-[4-(methoxymethyl)-1-bicyclo[2.2.2]octanyl]-2-oxoimidazol-1-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one (CID 167350083) is 3-[(1S,2S)-1-[5-[(4R)-2,2-dimethyloxan-4-yl]-2-[(4S)-2-(4-fluorophenyl)-3-[3-[4-(methoxymethyl)-1-bicyclo[2.2.2]octanyl]-2-oxoimidazol-1-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-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-[(4R)-2,2-dimethyloxan-4-yl]-2-[(4S)-2-(4-fluorophenyl)-3-[3-[4-(methoxymethyl)-1-bicyclo[2.2.2]octanyl]-2-oxoimidazol-1-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one?

The canonical SMILES for 3-[(1S,2S)-1-[5-[(4R)-2,2-dimethyloxan-4-yl]-2-[(4S)-2-(4-fluorophenyl)-3-[3-[4-(methoxymethyl)-1-bicyclo[2.2.2]octanyl]-2-oxoimidazol-1-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one is COCC12CCC(n3ccn(-c4c(-c5ccc(F)cc5)nn5c4[C@H](C)N(C(=O)c4cc6cc([C@@H]7CCOC(C)(C)C7)ccc6n4[C@@]4(c6noc(=O)[nH]6)C[C@@H]4C)CC5)c3=O)(CC1)CC2.

What is the InChIKey of 3-[(1S,2S)-1-[5-[(4R)-2,2-dimethyloxan-4-yl]-2-[(4S)-2-(4-fluorophenyl)-3-[3-[4-(methoxymethyl)-1-bicyclo[2.2.2]octanyl]-2-oxoimidazol-1-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one?

The InChIKey is YJOKPNSKLVVAKK-MQCVJVDWSA-N. The full InChI is InChI=1S/C48H55FN8O6/c1-29-26-48(29,42-50-43(59)63-52-42)57-36-11-8-32(33-12-23-62-45(3,4)27-33)24-34(36)25-37(57)41(58)53-20-22-56-39(30(53)2)40(38(51-56)31-6-9-35(49)10-7-31)54-19-21-55(44(54)60)47-16-13-46(14-17-47,15-18-47)28-61-5/h6-11,19,21,24-25,29-30,33H,12-18,20,22-23,26-28H2,1-5H3,(H,50,52,59)/t29-,30-,33+,46?,47?,48-/m0/s1.

What are the key properties of 3-[(1S,2S)-1-[5-[(4R)-2,2-dimethyloxan-4-yl]-2-[(4S)-2-(4-fluorophenyl)-3-[3-[4-(methoxymethyl)-1-bicyclo[2.2.2]octanyl]-2-oxoimidazol-1-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one?

3-[(1S,2S)-1-[5-[(4R)-2,2-dimethyloxan-4-yl]-2-[(4S)-2-(4-fluorophenyl)-3-[3-[4-(methoxymethyl)-1-bicyclo[2.2.2]octanyl]-2-oxoimidazol-1-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 859.02 g/mol, XLogP of 7.64, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S,2S)-1-[5-[(4R)-2,2-dimethyloxan-4-yl]-2-[(4S)-2-(4-fluorophenyl)-3-[3-[4-(methoxymethyl)-1-bicyclo[2.2.2]octanyl]-2-oxoimidazol-1-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 167350083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).