3-[(1S,2S)-1-[2-[2-(4-fluoro-3,5-dimethylphenyl)-3-[3-[2-fluoro-4-(2-methylsulfonylethyl)phenyl]-2-oxoimidazol-1-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-(oxan-4-yl)indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one

C47H48F2N8O7S — CID 170167823

About 3-[(1S,2S)-1-[2-[2-(4-fluoro-3,5-dimethylphenyl)-3-[3-[2-fluoro-4-(2-methylsulfonylethyl)phenyl]-2-oxoimidazol-1-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-(oxan-4-yl)indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one

3-[(1S,2S)-1-[2-[2-(4-fluoro-3,5-dimethylphenyl)-3-[3-[2-fluoro-4-(2-methylsulfonylethyl)phenyl]-2-oxoimidazol-1-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-(oxan-4-yl)indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 170167823) has the molecular formula C47H48F2N8O7S and a molecular weight of 907.01 g/mol. Its IUPAC name is 3-[(1S,2S)-1-[2-[2-(4-fluoro-3,5-dimethylphenyl)-3-[3-[2-fluoro-4-(2-methylsulfonylethyl)phenyl]-2-oxoimidazol-1-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-(oxan-4-yl)indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

• Compound Name: 3-[(1S,2S)-1-[2-[2-(4-fluoro-3,5-dimethylphenyl)-3-[3-[2-fluoro-4-(2-methylsulfonylethyl)phenyl]-2-oxoimidazol-1-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-(oxan-4-yl)indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one
• PubChem CID: 170167823
• Molecular Formula: C47H48F2N8O7S
• Molecular Weight: 907.01 g/mol
• Exact Mass: 906.33
• IUPAC Name: 3-[(1S,2S)-1-[2-[2-(4-fluoro-3,5-dimethylphenyl)-3-[3-[2-fluoro-4-(2-methylsulfonylethyl)phenyl]-2-oxoimidazol-1-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-(oxan-4-yl)indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one
• SMILES: Cc1cc(-n2nc3c(c2-n2ccn(-c4ccc(CCS(C)(=O)=O)cc4F)c2=O)C(C)N(C(=O)c2cc4cc(C5CCOCC5)ccc4n2[C@@]2(c4noc(=O)[nH]4)C[C@@H]2C)CC3)cc(C)c1F
• InChI: InChI=1S/C47H48F2N8O7S/c1-26-20-34(21-27(2)41(26)49)57-42(55-16-15-54(46(55)60)38-8-6-30(22-35(38)48)13-19-65(5,61)62)40-29(4)53(14-10-36(40)51-57)43(58)39-24-33-23-32(31-11-17-63-18-12-31)7-9-37(33)56(39)47(25-28(47)3)44-50-45(59)64-52-44/h6-9,15-16,20-24,28-29,31H,10-14,17-19,25H2,1-5H3,(H,50,52,59)/t28-,29?,47-/m0/s1
• InChIKey: NARSVRAIMTYWKG-NGVDOSBKSA-N
• XLogP: 6.36
• TPSA: 172.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	907.01
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2S)-1-[2-[2-(4-fluoro-3,5-dimethylphenyl)-3-[3-[2-fluoro-4-(2-methylsulfonylethyl)phenyl]-2-oxoimidazol-1-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-(oxan-4-yl)indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one?

The IUPAC name of 3-[(1S,2S)-1-[2-[2-(4-fluoro-3,5-dimethylphenyl)-3-[3-[2-fluoro-4-(2-methylsulfonylethyl)phenyl]-2-oxoimidazol-1-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-(oxan-4-yl)indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one (CID 170167823) is 3-[(1S,2S)-1-[2-[2-(4-fluoro-3,5-dimethylphenyl)-3-[3-[2-fluoro-4-(2-methylsulfonylethyl)phenyl]-2-oxoimidazol-1-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-(oxan-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-[2-(4-fluoro-3,5-dimethylphenyl)-3-[3-[2-fluoro-4-(2-methylsulfonylethyl)phenyl]-2-oxoimidazol-1-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-(oxan-4-yl)indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one?

The canonical SMILES for 3-[(1S,2S)-1-[2-[2-(4-fluoro-3,5-dimethylphenyl)-3-[3-[2-fluoro-4-(2-methylsulfonylethyl)phenyl]-2-oxoimidazol-1-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-(oxan-4-yl)indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one is Cc1cc(-n2nc3c(c2-n2ccn(-c4ccc(CCS(C)(=O)=O)cc4F)c2=O)C(C)N(C(=O)c2cc4cc(C5CCOCC5)ccc4n2[C@@]2(c4noc(=O)[nH]4)C[C@@H]2C)CC3)cc(C)c1F.

What is the InChIKey of 3-[(1S,2S)-1-[2-[2-(4-fluoro-3,5-dimethylphenyl)-3-[3-[2-fluoro-4-(2-methylsulfonylethyl)phenyl]-2-oxoimidazol-1-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-(oxan-4-yl)indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one?

The InChIKey is NARSVRAIMTYWKG-NGVDOSBKSA-N. The full InChI is InChI=1S/C47H48F2N8O7S/c1-26-20-34(21-27(2)41(26)49)57-42(55-16-15-54(46(55)60)38-8-6-30(22-35(38)48)13-19-65(5,61)62)40-29(4)53(14-10-36(40)51-57)43(58)39-24-33-23-32(31-11-17-63-18-12-31)7-9-37(33)56(39)47(25-28(47)3)44-50-45(59)64-52-44/h6-9,15-16,20-24,28-29,31H,10-14,17-19,25H2,1-5H3,(H,50,52,59)/t28-,29?,47-/m0/s1.

What are the key properties of 3-[(1S,2S)-1-[2-[2-(4-fluoro-3,5-dimethylphenyl)-3-[3-[2-fluoro-4-(2-methylsulfonylethyl)phenyl]-2-oxoimidazol-1-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-(oxan-4-yl)indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one?

3-[(1S,2S)-1-[2-[2-(4-fluoro-3,5-dimethylphenyl)-3-[3-[2-fluoro-4-(2-methylsulfonylethyl)phenyl]-2-oxoimidazol-1-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-(oxan-4-yl)indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 907.01 g/mol, XLogP of 6.36, 10 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-[2-(4-fluoro-3,5-dimethylphenyl)-3-[3-[2-fluoro-4-(2-methylsulfonylethyl)phenyl]-2-oxoimidazol-1-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-(oxan-4-yl)indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 170167823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).