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

C46H47FN8O7S — CID 169288736

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

3-[1-[2-[3-[3-[4-(ethylsulfonylmethyl)phenyl]-2-oxoimidazol-1-yl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-(oxan-4-yl)indol-1-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 169288736) has the molecular formula C46H47FN8O7S and a molecular weight of 875.00 g/mol. Its IUPAC name is 3-[1-[2-[3-[3-[4-(ethylsulfonylmethyl)phenyl]-2-oxoimidazol-1-yl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-(oxan-4-yl)indol-1-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

• Compound Name: 3-[1-[2-[3-[3-[4-(ethylsulfonylmethyl)phenyl]-2-oxoimidazol-1-yl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-(oxan-4-yl)indol-1-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one
• PubChem CID: 169288736
• Molecular Formula: C46H47FN8O7S
• Molecular Weight: 875.00 g/mol
• Exact Mass: 874.33
• IUPAC Name: 3-[1-[2-[3-[3-[4-(ethylsulfonylmethyl)phenyl]-2-oxoimidazol-1-yl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-(oxan-4-yl)indol-1-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one
• SMILES: CCS(=O)(=O)Cc1ccc(-n2ccn(-c3c4c(nn3-c3cc(C)c(F)c(C)c3)CCN(C(=O)c3cc5cc(C6CCOCC6)ccc5n3C3(c5noc(=O)[nH]5)CC3)C4C)c2=O)cc1
• InChI: InChI=1S/C46H47FN8O7S/c1-5-63(59,60)26-30-6-9-34(10-7-30)52-18-19-53(45(52)58)41-39-29(4)51(17-12-36(39)49-55(41)35-22-27(2)40(47)28(3)23-35)42(56)38-25-33-24-32(31-13-20-61-21-14-31)8-11-37(33)54(38)46(15-16-46)43-48-44(57)62-50-43/h6-11,18-19,22-25,29,31H,5,12-17,20-21,26H2,1-4H3,(H,48,50,57)
• InChIKey: NQJCGGWYVJNCCZ-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 172.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	875.00
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of 3-[1-[2-[3-[3-[4-(ethylsulfonylmethyl)phenyl]-2-oxoimidazol-1-yl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-(oxan-4-yl)indol-1-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one (CID 169288736) is 3-[1-[2-[3-[3-[4-(ethylsulfonylmethyl)phenyl]-2-oxoimidazol-1-yl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-(oxan-4-yl)indol-1-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one.

What is the SMILES notation for 3-[1-[2-[3-[3-[4-(ethylsulfonylmethyl)phenyl]-2-oxoimidazol-1-yl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-(oxan-4-yl)indol-1-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one?

The canonical SMILES for 3-[1-[2-[3-[3-[4-(ethylsulfonylmethyl)phenyl]-2-oxoimidazol-1-yl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-(oxan-4-yl)indol-1-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one is CCS(=O)(=O)Cc1ccc(-n2ccn(-c3c4c(nn3-c3cc(C)c(F)c(C)c3)CCN(C(=O)c3cc5cc(C6CCOCC6)ccc5n3C3(c5noc(=O)[nH]5)CC3)C4C)c2=O)cc1.

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

The InChIKey is NQJCGGWYVJNCCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H47FN8O7S/c1-5-63(59,60)26-30-6-9-34(10-7-30)52-18-19-53(45(52)58)41-39-29(4)51(17-12-36(39)49-55(41)35-22-27(2)40(47)28(3)23-35)42(56)38-25-33-24-32(31-13-20-61-21-14-31)8-11-37(33)54(38)46(15-16-46)43-48-44(57)62-50-43/h6-11,18-19,22-25,29,31H,5,12-17,20-21,26H2,1-4H3,(H,48,50,57).

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

3-[1-[2-[3-[3-[4-(ethylsulfonylmethyl)phenyl]-2-oxoimidazol-1-yl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-(oxan-4-yl)indol-1-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 875.00 g/mol, XLogP of 6.33, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[2-[3-[3-[4-(ethylsulfonylmethyl)phenyl]-2-oxoimidazol-1-yl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-(oxan-4-yl)indol-1-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 169288736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).