3-[(1S,2R)-1-[2-[(8R)-3-(4-fluoro-3,5-dimethylphenyl)-8-methyl-2-[3-(3-methylsulfonylphenyl)azetidin-1-yl]-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

C46H50FN7O7S — CID 177155150

About 3-[(1S,2R)-1-[2-[(8R)-3-(4-fluoro-3,5-dimethylphenyl)-8-methyl-2-[3-(3-methylsulfonylphenyl)azetidin-1-yl]-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,2R)-1-[2-[(8R)-3-(4-fluoro-3,5-dimethylphenyl)-8-methyl-2-[3-(3-methylsulfonylphenyl)azetidin-1-yl]-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 177155150) has the molecular formula C46H50FN7O7S and a molecular weight of 864.01 g/mol. Its IUPAC name is 3-[(1S,2R)-1-[2-[(8R)-3-(4-fluoro-3,5-dimethylphenyl)-8-methyl-2-[3-(3-methylsulfonylphenyl)azetidin-1-yl]-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,2R)-1-[2-[(8R)-3-(4-fluoro-3,5-dimethylphenyl)-8-methyl-2-[3-(3-methylsulfonylphenyl)azetidin-1-yl]-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: 177155150
• Molecular Formula: C46H50FN7O7S
• Molecular Weight: 864.01 g/mol
• Exact Mass: 863.35
• IUPAC Name: 3-[(1S,2R)-1-[2-[(8R)-3-(4-fluoro-3,5-dimethylphenyl)-8-methyl-2-[3-(3-methylsulfonylphenyl)azetidin-1-yl]-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(N3CC(c4cccc(S(C)(=O)=O)c4)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.[H][H]
• InChI: InChI=1S/C46H48FN7O7S.H2/c1-25-17-34(18-26(2)39(25)47)53-41(55)36-11-14-52(28(4)40(36)48-44(53)51-23-33(24-51)30-7-6-8-35(20-30)62(5,58)59)42(56)38-21-32-19-31(29-12-15-60-16-13-29)9-10-37(32)54(38)46(22-27(46)3)43-49-45(57)61-50-43;/h6-10,17-21,27-29,33H,11-16,22-24H2,1-5H3,(H,49,50,57);1H/t27-,28-,46+;/m1./s1
• InChIKey: PQRKLWRLEBPITK-QNBWYQELSA-N
• XLogP: 6.31
• TPSA: 165.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	864.01
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2R)-1-[2-[(8R)-3-(4-fluoro-3,5-dimethylphenyl)-8-methyl-2-[3-(3-methylsulfonylphenyl)azetidin-1-yl]-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,2R)-1-[2-[(8R)-3-(4-fluoro-3,5-dimethylphenyl)-8-methyl-2-[3-(3-methylsulfonylphenyl)azetidin-1-yl]-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 177155150) is 3-[(1S,2R)-1-[2-[(8R)-3-(4-fluoro-3,5-dimethylphenyl)-8-methyl-2-[3-(3-methylsulfonylphenyl)azetidin-1-yl]-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,2R)-1-[2-[(8R)-3-(4-fluoro-3,5-dimethylphenyl)-8-methyl-2-[3-(3-methylsulfonylphenyl)azetidin-1-yl]-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,2R)-1-[2-[(8R)-3-(4-fluoro-3,5-dimethylphenyl)-8-methyl-2-[3-(3-methylsulfonylphenyl)azetidin-1-yl]-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(N3CC(c4cccc(S(C)(=O)=O)c4)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.[H][H].

What is the InChIKey of 3-[(1S,2R)-1-[2-[(8R)-3-(4-fluoro-3,5-dimethylphenyl)-8-methyl-2-[3-(3-methylsulfonylphenyl)azetidin-1-yl]-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 PQRKLWRLEBPITK-QNBWYQELSA-N. The full InChI is InChI=1S/C46H48FN7O7S.H2/c1-25-17-34(18-26(2)39(25)47)53-41(55)36-11-14-52(28(4)40(36)48-44(53)51-23-33(24-51)30-7-6-8-35(20-30)62(5,58)59)42(56)38-21-32-19-31(29-12-15-60-16-13-29)9-10-37(32)54(38)46(22-27(46)3)43-49-45(57)61-50-43;/h6-10,17-21,27-29,33H,11-16,22-24H2,1-5H3,(H,49,50,57);1H/t27-,28-,46+;/m1./s1.

What are the key properties of 3-[(1S,2R)-1-[2-[(8R)-3-(4-fluoro-3,5-dimethylphenyl)-8-methyl-2-[3-(3-methylsulfonylphenyl)azetidin-1-yl]-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,2R)-1-[2-[(8R)-3-(4-fluoro-3,5-dimethylphenyl)-8-methyl-2-[3-(3-methylsulfonylphenyl)azetidin-1-yl]-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 864.01 g/mol, XLogP of 6.31, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S,2R)-1-[2-[(8R)-3-(4-fluoro-3,5-dimethylphenyl)-8-methyl-2-[3-(3-methylsulfonylphenyl)azetidin-1-yl]-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 177155150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).