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

C₄₉H₅₀F₂N₁₀O₄ — CID 177288755

About 3-[(1S,2S)-1-[5-[(4S)-2,2-dimethyloxan-4-yl]-2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[1-(4-fluoro-1-methylindazol-5-yl)-2-methylimidazol-4-yl]-4-methyl-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-[(4S)-2,2-dimethyloxan-4-yl]-2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[1-(4-fluoro-1-methylindazol-5-yl)-2-methylimidazol-4-yl]-4-methyl-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 177288755) has the molecular formula C₄₉H₅₀F₂N₁₀O₄ and a molecular weight of 881.00 g/mol. Its IUPAC name is 3-[(1S,2S)-1-[5-[(4S)-2,2-dimethyloxan-4-yl]-2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[1-(4-fluoro-1-methylindazol-5-yl)-2-methylimidazol-4-yl]-4-methyl-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-[(4S)-2,2-dimethyloxan-4-yl]-2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[1-(4-fluoro-1-methylindazol-5-yl)-2-methylimidazol-4-yl]-4-methyl-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: 177288755
• Molecular Formula: C₄₉H₅₀F₂N₁₀O₄
• Molecular Weight: 881.00 g/mol
• Exact Mass: 880.40
• IUPAC Name: 3-[(1S,2S)-1-[5-[(4S)-2,2-dimethyloxan-4-yl]-2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[1-(4-fluoro-1-methylindazol-5-yl)-2-methylimidazol-4-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one
• SMILES: Cc1cc(-n2nc3c(c2-c2cn(-c4ccc5c(cnn5C)c4F)c(C)n2)[C@H](C)N(C(=O)c2cc4cc([C@H]5CCOC(C)(C)C5)ccc4n2[C@@]2(c4noc(=O)[nH]4)C[C@@H]2C)CC3)cc(C)c1F
• InChI: InChI=1S/C49H50F2N10O4/c1-25-17-33(18-26(2)42(25)50)61-44(36-24-59(29(5)53-36)39-12-11-38-34(43(39)51)23-52-57(38)8)41-28(4)58(15-13-35(41)55-61)45(62)40-20-32-19-30(31-14-16-64-48(6,7)22-31)9-10-37(32)60(40)49(21-27(49)3)46-54-47(63)65-56-46/h9-12,17-20,23-24,27-28,31H,13-16,21-22H2,1-8H3,(H,54,56,63)/t27-,28-,31-,49-/m0/s1
• InChIKey: DONWKQZSILDJEG-RUTBYHEKSA-N
• XLogP: 8.66
• TPSA: 146.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	881.00
LogP ≤ 5	8.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2S)-1-[5-[(4S)-2,2-dimethyloxan-4-yl]-2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[1-(4-fluoro-1-methylindazol-5-yl)-2-methylimidazol-4-yl]-4-methyl-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-[(4S)-2,2-dimethyloxan-4-yl]-2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[1-(4-fluoro-1-methylindazol-5-yl)-2-methylimidazol-4-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one (CID 177288755) is 3-[(1S,2S)-1-[5-[(4S)-2,2-dimethyloxan-4-yl]-2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[1-(4-fluoro-1-methylindazol-5-yl)-2-methylimidazol-4-yl]-4-methyl-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-[(4S)-2,2-dimethyloxan-4-yl]-2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[1-(4-fluoro-1-methylindazol-5-yl)-2-methylimidazol-4-yl]-4-methyl-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-[(4S)-2,2-dimethyloxan-4-yl]-2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[1-(4-fluoro-1-methylindazol-5-yl)-2-methylimidazol-4-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one is Cc1cc(-n2nc3c(c2-c2cn(-c4ccc5c(cnn5C)c4F)c(C)n2)[C@H](C)N(C(=O)c2cc4cc([C@H]5CCOC(C)(C)C5)ccc4n2[C@@]2(c4noc(=O)[nH]4)C[C@@H]2C)CC3)cc(C)c1F.

What is the InChIKey of 3-[(1S,2S)-1-[5-[(4S)-2,2-dimethyloxan-4-yl]-2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[1-(4-fluoro-1-methylindazol-5-yl)-2-methylimidazol-4-yl]-4-methyl-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 DONWKQZSILDJEG-RUTBYHEKSA-N. The full InChI is InChI=1S/C49H50F2N10O4/c1-25-17-33(18-26(2)42(25)50)61-44(36-24-59(29(5)53-36)39-12-11-38-34(43(39)51)23-52-57(38)8)41-28(4)58(15-13-35(41)55-61)45(62)40-20-32-19-30(31-14-16-64-48(6,7)22-31)9-10-37(32)60(40)49(21-27(49)3)46-54-47(63)65-56-46/h9-12,17-20,23-24,27-28,31H,13-16,21-22H2,1-8H3,(H,54,56,63)/t27-,28-,31-,49-/m0/s1.

What are the key properties of 3-[(1S,2S)-1-[5-[(4S)-2,2-dimethyloxan-4-yl]-2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[1-(4-fluoro-1-methylindazol-5-yl)-2-methylimidazol-4-yl]-4-methyl-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-[(4S)-2,2-dimethyloxan-4-yl]-2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[1-(4-fluoro-1-methylindazol-5-yl)-2-methylimidazol-4-yl]-4-methyl-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 881.00 g/mol, XLogP of 8.66, 7 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-[(4S)-2,2-dimethyloxan-4-yl]-2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[1-(4-fluoro-1-methylindazol-5-yl)-2-methylimidazol-4-yl]-4-methyl-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 177288755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 177288755 — identifiers, structure, computed properties (public domain)

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