3-[(1S,2S)-1-[5-(2,2-dimethyloxan-4-yl)-2-[(4S)-3-[3-[4-fluoro-1-(2-methoxyethyl)indazol-5-yl]-2-oxoimidazol-1-yl]-2-(4-fluoro-3-methylphenyl)-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

C₄₉H₅₀F₂N₁₀O₆ — CID 139335146

About 3-[(1S,2S)-1-[5-(2,2-dimethyloxan-4-yl)-2-[(4S)-3-[3-[4-fluoro-1-(2-methoxyethyl)indazol-5-yl]-2-oxoimidazol-1-yl]-2-(4-fluoro-3-methylphenyl)-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-(2,2-dimethyloxan-4-yl)-2-[(4S)-3-[3-[4-fluoro-1-(2-methoxyethyl)indazol-5-yl]-2-oxoimidazol-1-yl]-2-(4-fluoro-3-methylphenyl)-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 139335146) has the molecular formula C₄₉H₅₀F₂N₁₀O₆ and a molecular weight of 913.00 g/mol. Its IUPAC name is 3-[(1S,2S)-1-[5-(2,2-dimethyloxan-4-yl)-2-[(4S)-3-[3-[4-fluoro-1-(2-methoxyethyl)indazol-5-yl]-2-oxoimidazol-1-yl]-2-(4-fluoro-3-methylphenyl)-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-(2,2-dimethyloxan-4-yl)-2-[(4S)-3-[3-[4-fluoro-1-(2-methoxyethyl)indazol-5-yl]-2-oxoimidazol-1-yl]-2-(4-fluoro-3-methylphenyl)-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: 139335146
• Molecular Formula: C₄₉H₅₀F₂N₁₀O₆
• Molecular Weight: 913.00 g/mol
• Exact Mass: 912.39
• IUPAC Name: 3-[(1S,2S)-1-[5-(2,2-dimethyloxan-4-yl)-2-[(4S)-3-[3-[4-fluoro-1-(2-methoxyethyl)indazol-5-yl]-2-oxoimidazol-1-yl]-2-(4-fluoro-3-methylphenyl)-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: COCCn1ncc2c(F)c(-n3ccn(-c4c5c(nn4-c4ccc(F)c(C)c4)CCN(C(=O)c4cc6cc(C7CCOC(C)(C)C7)ccc6n4[C@@]4(c6noc(=O)[nH]6)C[C@@H]4C)[C@H]5C)c3=O)ccc21
• InChI: InChI=1S/C49H50F2N10O6/c1-27-21-33(8-9-35(27)50)61-43(58-17-16-57(47(58)64)39-12-11-38-34(42(39)51)26-52-59(38)18-20-65-6)41-29(3)56(15-13-36(41)54-61)44(62)40-23-32-22-30(31-14-19-66-48(4,5)25-31)7-10-37(32)60(40)49(24-28(49)2)45-53-46(63)67-55-45/h7-12,16-17,21-23,26,28-29,31H,13-15,18-20,24-25H2,1-6H3,(H,53,55,63)/t28-,29-,31?,49-/m0/s1
• InChIKey: PTVDEARJKRPWNW-OZVXCSMVSA-N
• XLogP: 7.24
• TPSA: 165.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	913.00
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2S)-1-[5-(2,2-dimethyloxan-4-yl)-2-[(4S)-3-[3-[4-fluoro-1-(2-methoxyethyl)indazol-5-yl]-2-oxoimidazol-1-yl]-2-(4-fluoro-3-methylphenyl)-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-(2,2-dimethyloxan-4-yl)-2-[(4S)-3-[3-[4-fluoro-1-(2-methoxyethyl)indazol-5-yl]-2-oxoimidazol-1-yl]-2-(4-fluoro-3-methylphenyl)-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 139335146) is 3-[(1S,2S)-1-[5-(2,2-dimethyloxan-4-yl)-2-[(4S)-3-[3-[4-fluoro-1-(2-methoxyethyl)indazol-5-yl]-2-oxoimidazol-1-yl]-2-(4-fluoro-3-methylphenyl)-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-(2,2-dimethyloxan-4-yl)-2-[(4S)-3-[3-[4-fluoro-1-(2-methoxyethyl)indazol-5-yl]-2-oxoimidazol-1-yl]-2-(4-fluoro-3-methylphenyl)-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-(2,2-dimethyloxan-4-yl)-2-[(4S)-3-[3-[4-fluoro-1-(2-methoxyethyl)indazol-5-yl]-2-oxoimidazol-1-yl]-2-(4-fluoro-3-methylphenyl)-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 COCCn1ncc2c(F)c(-n3ccn(-c4c5c(nn4-c4ccc(F)c(C)c4)CCN(C(=O)c4cc6cc(C7CCOC(C)(C)C7)ccc6n4[C@@]4(c6noc(=O)[nH]6)C[C@@H]4C)[C@H]5C)c3=O)ccc21.

What is the InChIKey of 3-[(1S,2S)-1-[5-(2,2-dimethyloxan-4-yl)-2-[(4S)-3-[3-[4-fluoro-1-(2-methoxyethyl)indazol-5-yl]-2-oxoimidazol-1-yl]-2-(4-fluoro-3-methylphenyl)-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 PTVDEARJKRPWNW-OZVXCSMVSA-N. The full InChI is InChI=1S/C49H50F2N10O6/c1-27-21-33(8-9-35(27)50)61-43(58-17-16-57(47(58)64)39-12-11-38-34(42(39)51)26-52-59(38)18-20-65-6)41-29(3)56(15-13-36(41)54-61)44(62)40-23-32-22-30(31-14-19-66-48(4,5)25-31)7-10-37(32)60(40)49(24-28(49)2)45-53-46(63)67-55-45/h7-12,16-17,21-23,26,28-29,31H,13-15,18-20,24-25H2,1-6H3,(H,53,55,63)/t28-,29-,31?,49-/m0/s1.

What are the key properties of 3-[(1S,2S)-1-[5-(2,2-dimethyloxan-4-yl)-2-[(4S)-3-[3-[4-fluoro-1-(2-methoxyethyl)indazol-5-yl]-2-oxoimidazol-1-yl]-2-(4-fluoro-3-methylphenyl)-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-(2,2-dimethyloxan-4-yl)-2-[(4S)-3-[3-[4-fluoro-1-(2-methoxyethyl)indazol-5-yl]-2-oxoimidazol-1-yl]-2-(4-fluoro-3-methylphenyl)-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 913.00 g/mol, XLogP of 7.24, 10 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S,2S)-1-[5-(2,2-dimethyloxan-4-yl)-2-[(4S)-3-[3-[4-fluoro-1-(2-methoxyethyl)indazol-5-yl]-2-oxoimidazol-1-yl]-2-(4-fluoro-3-methylphenyl)-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 139335146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139335146 — identifiers, structure, computed properties (public domain)

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