3-[(1S,2S)-1-[2-[(8S)-2-[2-(4-cyclopropylsulfonylphenyl)ethoxy]-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 hydrogen

C47H51FN6O8S — CID 177155209

About 3-[(1S,2S)-1-[2-[(8S)-2-[2-(4-cyclopropylsulfonylphenyl)ethoxy]-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 hydrogen

3-[(1S,2S)-1-[2-[(8S)-2-[2-(4-cyclopropylsulfonylphenyl)ethoxy]-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 hydrogen (PubChem CID 177155209) has the molecular formula C47H51FN6O8S and a molecular weight of 879.02 g/mol. Its IUPAC name is 3-[(1S,2S)-1-[2-[(8S)-2-[2-(4-cyclopropylsulfonylphenyl)ethoxy]-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 hydrogen.

Molecular Properties

• Compound Name: 3-[(1S,2S)-1-[2-[(8S)-2-[2-(4-cyclopropylsulfonylphenyl)ethoxy]-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 hydrogen
• PubChem CID: 177155209
• Molecular Formula: C47H51FN6O8S
• Molecular Weight: 879.02 g/mol
• Exact Mass: 878.35
• IUPAC Name: 3-[(1S,2S)-1-[2-[(8S)-2-[2-(4-cyclopropylsulfonylphenyl)ethoxy]-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 hydrogen
• SMILES: Cc1cc(-n2c(OCCc3ccc(S(=O)(=O)C4CC4)cc3)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.[H][H]
• InChI: InChI=1S/C47H49FN6O8S.H2/c1-26-21-34(22-27(2)40(26)48)53-42(55)37-13-17-52(29(4)41(37)49-45(53)61-20-14-30-5-8-35(9-6-30)63(58,59)36-10-11-36)43(56)39-24-33-23-32(31-15-18-60-19-16-31)7-12-38(33)54(39)47(25-28(47)3)44-50-46(57)62-51-44;/h5-9,12,21-24,28-29,31,36H,10-11,13-20,25H2,1-4H3,(H,50,51,57);1H/t28-,29-,47-;/m0./s1
• InChIKey: RQNMGKJNQAXJJL-WLSLZJGUSA-N
• XLogP: 6.86
• TPSA: 171.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	879.02
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2S)-1-[2-[(8S)-2-[2-(4-cyclopropylsulfonylphenyl)ethoxy]-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 hydrogen?

The IUPAC name of 3-[(1S,2S)-1-[2-[(8S)-2-[2-(4-cyclopropylsulfonylphenyl)ethoxy]-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 hydrogen (CID 177155209) is 3-[(1S,2S)-1-[2-[(8S)-2-[2-(4-cyclopropylsulfonylphenyl)ethoxy]-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 hydrogen.

What is the SMILES notation for 3-[(1S,2S)-1-[2-[(8S)-2-[2-(4-cyclopropylsulfonylphenyl)ethoxy]-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 hydrogen?

The canonical SMILES for 3-[(1S,2S)-1-[2-[(8S)-2-[2-(4-cyclopropylsulfonylphenyl)ethoxy]-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 hydrogen is Cc1cc(-n2c(OCCc3ccc(S(=O)(=O)C4CC4)cc3)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.[H][H].

What is the InChIKey of 3-[(1S,2S)-1-[2-[(8S)-2-[2-(4-cyclopropylsulfonylphenyl)ethoxy]-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 hydrogen?

The InChIKey is RQNMGKJNQAXJJL-WLSLZJGUSA-N. The full InChI is InChI=1S/C47H49FN6O8S.H2/c1-26-21-34(22-27(2)40(26)48)53-42(55)37-13-17-52(29(4)41(37)49-45(53)61-20-14-30-5-8-35(9-6-30)63(58,59)36-10-11-36)43(56)39-24-33-23-32(31-15-18-60-19-16-31)7-12-38(33)54(39)47(25-28(47)3)44-50-46(57)62-51-44;/h5-9,12,21-24,28-29,31,36H,10-11,13-20,25H2,1-4H3,(H,50,51,57);1H/t28-,29-,47-;/m0./s1.

What are the key properties of 3-[(1S,2S)-1-[2-[(8S)-2-[2-(4-cyclopropylsulfonylphenyl)ethoxy]-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 hydrogen?

3-[(1S,2S)-1-[2-[(8S)-2-[2-(4-cyclopropylsulfonylphenyl)ethoxy]-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 hydrogen has a molecular weight of 879.02 g/mol, XLogP of 6.86, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S,2S)-1-[2-[(8S)-2-[2-(4-cyclopropylsulfonylphenyl)ethoxy]-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 hydrogen is sourced from PubChem (CID 177155209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).