3-[(1S,2S)-1-[5-(2-ethyl-3-methyl-4-pyridinyl)-2-[2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(1-methylindazol-5-yl)-2-oxoimidazolidin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one

C48H46FN11O4 — CID 139328476

About 3-[(1S,2S)-1-[5-(2-ethyl-3-methyl-4-pyridinyl)-2-[2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(1-methylindazol-5-yl)-2-oxoimidazolidin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one

3-[(1S,2S)-1-[5-(2-ethyl-3-methyl-4-pyridinyl)-2-[2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(1-methylindazol-5-yl)-2-oxoimidazolidin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 139328476) has the molecular formula C48H46FN11O4 and a molecular weight of 859.97 g/mol. Its IUPAC name is 3-[(1S,2S)-1-[5-(2-ethyl-3-methyl-4-pyridinyl)-2-[2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(1-methylindazol-5-yl)-2-oxoimidazolidin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

• Compound Name: 3-[(1S,2S)-1-[5-(2-ethyl-3-methyl-4-pyridinyl)-2-[2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(1-methylindazol-5-yl)-2-oxoimidazolidin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one
• PubChem CID: 139328476
• Molecular Formula: C48H46FN11O4
• Molecular Weight: 859.97 g/mol
• Exact Mass: 859.37
• IUPAC Name: 3-[(1S,2S)-1-[5-(2-ethyl-3-methyl-4-pyridinyl)-2-[2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(1-methylindazol-5-yl)-2-oxoimidazolidin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one
• SMILES: CCc1nccc(-c2ccc3c(c2)cc(C(=O)N2CCc4nn(-c5cc(C)c(F)c(C)c5)c(N5CCN(c6ccc7c(cnn7C)c6)C5=O)c4C2)n3[C@@]2(c3noc(=O)[nH]3)C[C@@H]2C)c1C
• InChI: InChI=1S/C48H46FN11O4/c1-7-37-29(5)35(12-14-50-37)30-8-10-40-31(20-30)22-41(59(40)48(23-28(48)4)45-52-46(62)64-54-45)44(61)56-15-13-38-36(25-56)43(60(53-38)34-18-26(2)42(49)27(3)19-34)58-17-16-57(47(58)63)33-9-11-39-32(21-33)24-51-55(39)6/h8-12,14,18-22,24,28H,7,13,15-17,23,25H2,1-6H3,(H,52,54,62)/t28-,48-/m0/s1
• InChIKey: DRXMKYJHHFJYSI-QKRWEATHSA-N
• XLogP: 7.51
• TPSA: 156.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	859.97
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 3-[(1S,2S)-1-[5-(2-ethyl-3-methyl-4-pyridinyl)-2-[2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(1-methylindazol-5-yl)-2-oxoimidazolidin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one (CID 139328476) is 3-[(1S,2S)-1-[5-(2-ethyl-3-methyl-4-pyridinyl)-2-[2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(1-methylindazol-5-yl)-2-oxoimidazolidin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-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-(2-ethyl-3-methyl-4-pyridinyl)-2-[2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(1-methylindazol-5-yl)-2-oxoimidazolidin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one?

The canonical SMILES for 3-[(1S,2S)-1-[5-(2-ethyl-3-methyl-4-pyridinyl)-2-[2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(1-methylindazol-5-yl)-2-oxoimidazolidin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one is CCc1nccc(-c2ccc3c(c2)cc(C(=O)N2CCc4nn(-c5cc(C)c(F)c(C)c5)c(N5CCN(c6ccc7c(cnn7C)c6)C5=O)c4C2)n3[C@@]2(c3noc(=O)[nH]3)C[C@@H]2C)c1C.

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

The InChIKey is DRXMKYJHHFJYSI-QKRWEATHSA-N. The full InChI is InChI=1S/C48H46FN11O4/c1-7-37-29(5)35(12-14-50-37)30-8-10-40-31(20-30)22-41(59(40)48(23-28(48)4)45-52-46(62)64-54-45)44(61)56-15-13-38-36(25-56)43(60(53-38)34-18-26(2)42(49)27(3)19-34)58-17-16-57(47(58)63)33-9-11-39-32(21-33)24-51-55(39)6/h8-12,14,18-22,24,28H,7,13,15-17,23,25H2,1-6H3,(H,52,54,62)/t28-,48-/m0/s1.

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

3-[(1S,2S)-1-[5-(2-ethyl-3-methyl-4-pyridinyl)-2-[2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(1-methylindazol-5-yl)-2-oxoimidazolidin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 859.97 g/mol, XLogP of 7.51, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S,2S)-1-[5-(2-ethyl-3-methyl-4-pyridinyl)-2-[2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(1-methylindazol-5-yl)-2-oxoimidazolidin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 139328476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).