3-[(1R,2S)-1-[2-[(8S)-2-[3-(4-cyclopropylsulfonylphenyl)azetidin-1-yl]-3-(4-fluoro-3,5-dimethylphenyl)-8-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]-5-(oxan-4-yl)indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one

C48H50FN7O7S — CID 177155134

About 3-[(1R,2S)-1-[2-[(8S)-2-[3-(4-cyclopropylsulfonylphenyl)azetidin-1-yl]-3-(4-fluoro-3,5-dimethylphenyl)-8-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]-5-(oxan-4-yl)indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one

3-[(1R,2S)-1-[2-[(8S)-2-[3-(4-cyclopropylsulfonylphenyl)azetidin-1-yl]-3-(4-fluoro-3,5-dimethylphenyl)-8-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]-5-(oxan-4-yl)indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 177155134) has the molecular formula C48H50FN7O7S and a molecular weight of 888.03 g/mol. Its IUPAC name is 3-[(1R,2S)-1-[2-[(8S)-2-[3-(4-cyclopropylsulfonylphenyl)azetidin-1-yl]-3-(4-fluoro-3,5-dimethylphenyl)-8-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]-5-(oxan-4-yl)indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

• Compound Name: 3-[(1R,2S)-1-[2-[(8S)-2-[3-(4-cyclopropylsulfonylphenyl)azetidin-1-yl]-3-(4-fluoro-3,5-dimethylphenyl)-8-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]-5-(oxan-4-yl)indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one
• PubChem CID: 177155134
• Molecular Formula: C48H50FN7O7S
• Molecular Weight: 888.03 g/mol
• Exact Mass: 887.35
• IUPAC Name: 3-[(1R,2S)-1-[2-[(8S)-2-[3-(4-cyclopropylsulfonylphenyl)azetidin-1-yl]-3-(4-fluoro-3,5-dimethylphenyl)-8-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]-5-(oxan-4-yl)indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one
• SMILES: Cc1cc(-n2c(N3CC(c4ccc(S(=O)(=O)C5CC5)cc4)C3)nc3c(c2=O)CCN(C(=O)c2cc4cc(C5CCOCC5)ccc4n2[C@]2(c4noc(=O)[nH]4)C[C@@H]2C)[C@H]3C)cc(C)c1F
• InChI: InChI=1S/C48H50FN7O7S/c1-26-19-35(20-27(2)41(26)49)55-43(57)38-13-16-54(29(4)42(38)50-46(55)53-24-34(25-53)30-5-8-36(9-6-30)64(60,61)37-10-11-37)44(58)40-22-33-21-32(31-14-17-62-18-15-31)7-12-39(33)56(40)48(23-28(48)3)45-51-47(59)63-52-45/h5-9,12,19-22,28-29,31,34,37H,10-11,13-18,23-25H2,1-4H3,(H,51,52,59)/t28-,29-,48+/m0/s1
• InChIKey: XRMDSKXHXGJOES-FAPAZEICSA-N
• XLogP: 6.60
• TPSA: 165.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	888.03
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2S)-1-[2-[(8S)-2-[3-(4-cyclopropylsulfonylphenyl)azetidin-1-yl]-3-(4-fluoro-3,5-dimethylphenyl)-8-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]-5-(oxan-4-yl)indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one?

The IUPAC name of 3-[(1R,2S)-1-[2-[(8S)-2-[3-(4-cyclopropylsulfonylphenyl)azetidin-1-yl]-3-(4-fluoro-3,5-dimethylphenyl)-8-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]-5-(oxan-4-yl)indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one (CID 177155134) is 3-[(1R,2S)-1-[2-[(8S)-2-[3-(4-cyclopropylsulfonylphenyl)azetidin-1-yl]-3-(4-fluoro-3,5-dimethylphenyl)-8-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]-5-(oxan-4-yl)indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one.

What is the SMILES notation for 3-[(1R,2S)-1-[2-[(8S)-2-[3-(4-cyclopropylsulfonylphenyl)azetidin-1-yl]-3-(4-fluoro-3,5-dimethylphenyl)-8-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]-5-(oxan-4-yl)indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one?

The canonical SMILES for 3-[(1R,2S)-1-[2-[(8S)-2-[3-(4-cyclopropylsulfonylphenyl)azetidin-1-yl]-3-(4-fluoro-3,5-dimethylphenyl)-8-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]-5-(oxan-4-yl)indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one is Cc1cc(-n2c(N3CC(c4ccc(S(=O)(=O)C5CC5)cc4)C3)nc3c(c2=O)CCN(C(=O)c2cc4cc(C5CCOCC5)ccc4n2[C@]2(c4noc(=O)[nH]4)C[C@@H]2C)[C@H]3C)cc(C)c1F.

What is the InChIKey of 3-[(1R,2S)-1-[2-[(8S)-2-[3-(4-cyclopropylsulfonylphenyl)azetidin-1-yl]-3-(4-fluoro-3,5-dimethylphenyl)-8-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]-5-(oxan-4-yl)indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one?

The InChIKey is XRMDSKXHXGJOES-FAPAZEICSA-N. The full InChI is InChI=1S/C48H50FN7O7S/c1-26-19-35(20-27(2)41(26)49)55-43(57)38-13-16-54(29(4)42(38)50-46(55)53-24-34(25-53)30-5-8-36(9-6-30)64(60,61)37-10-11-37)44(58)40-22-33-21-32(31-14-17-62-18-15-31)7-12-39(33)56(40)48(23-28(48)3)45-51-47(59)63-52-45/h5-9,12,19-22,28-29,31,34,37H,10-11,13-18,23-25H2,1-4H3,(H,51,52,59)/t28-,29-,48+/m0/s1.

What are the key properties of 3-[(1R,2S)-1-[2-[(8S)-2-[3-(4-cyclopropylsulfonylphenyl)azetidin-1-yl]-3-(4-fluoro-3,5-dimethylphenyl)-8-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]-5-(oxan-4-yl)indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one?

3-[(1R,2S)-1-[2-[(8S)-2-[3-(4-cyclopropylsulfonylphenyl)azetidin-1-yl]-3-(4-fluoro-3,5-dimethylphenyl)-8-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]-5-(oxan-4-yl)indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 888.03 g/mol, XLogP of 6.60, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R,2S)-1-[2-[(8S)-2-[3-(4-cyclopropylsulfonylphenyl)azetidin-1-yl]-3-(4-fluoro-3,5-dimethylphenyl)-8-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]-5-(oxan-4-yl)indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 177155134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).