3-[(1S,2R)-1-[2-[(8R)-2-[2-(4-cyclopropylsulfonylphenyl)ethylamino]-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

C47H50FN7O7S — CID 177155202

About 3-[(1S,2R)-1-[2-[(8R)-2-[2-(4-cyclopropylsulfonylphenyl)ethylamino]-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-[(1S,2R)-1-[2-[(8R)-2-[2-(4-cyclopropylsulfonylphenyl)ethylamino]-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 177155202) has the molecular formula C47H50FN7O7S and a molecular weight of 876.02 g/mol. Its IUPAC name is 3-[(1S,2R)-1-[2-[(8R)-2-[2-(4-cyclopropylsulfonylphenyl)ethylamino]-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-[(1S,2R)-1-[2-[(8R)-2-[2-(4-cyclopropylsulfonylphenyl)ethylamino]-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: 177155202
• Molecular Formula: C47H50FN7O7S
• Molecular Weight: 876.02 g/mol
• Exact Mass: 875.35
• IUPAC Name: 3-[(1S,2R)-1-[2-[(8R)-2-[2-(4-cyclopropylsulfonylphenyl)ethylamino]-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(NCCc3ccc(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
• InChI: InChI=1S/C47H50FN7O7S/c1-26-21-34(22-27(2)40(26)48)54-42(56)37-14-18-53(29(4)41(37)50-45(54)49-17-13-30-5-8-35(9-6-30)63(59,60)36-10-11-36)43(57)39-24-33-23-32(31-15-19-61-20-16-31)7-12-38(33)55(39)47(25-28(47)3)44-51-46(58)62-52-44/h5-9,12,21-24,28-29,31,36H,10-11,13-20,25H2,1-4H3,(H,49,50)(H,51,52,58)/t28-,29-,47+/m1/s1
• InChIKey: RHOCULHIOVGBHE-XPLHXANNSA-N
• XLogP: 6.65
• TPSA: 174.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	876.02
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2R)-1-[2-[(8R)-2-[2-(4-cyclopropylsulfonylphenyl)ethylamino]-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-[(1S,2R)-1-[2-[(8R)-2-[2-(4-cyclopropylsulfonylphenyl)ethylamino]-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 177155202) is 3-[(1S,2R)-1-[2-[(8R)-2-[2-(4-cyclopropylsulfonylphenyl)ethylamino]-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-[(1S,2R)-1-[2-[(8R)-2-[2-(4-cyclopropylsulfonylphenyl)ethylamino]-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-[(1S,2R)-1-[2-[(8R)-2-[2-(4-cyclopropylsulfonylphenyl)ethylamino]-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(NCCc3ccc(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.

What is the InChIKey of 3-[(1S,2R)-1-[2-[(8R)-2-[2-(4-cyclopropylsulfonylphenyl)ethylamino]-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 RHOCULHIOVGBHE-XPLHXANNSA-N. The full InChI is InChI=1S/C47H50FN7O7S/c1-26-21-34(22-27(2)40(26)48)54-42(56)37-14-18-53(29(4)41(37)50-45(54)49-17-13-30-5-8-35(9-6-30)63(59,60)36-10-11-36)43(57)39-24-33-23-32(31-15-19-61-20-16-31)7-12-38(33)55(39)47(25-28(47)3)44-51-46(58)62-52-44/h5-9,12,21-24,28-29,31,36H,10-11,13-20,25H2,1-4H3,(H,49,50)(H,51,52,58)/t28-,29-,47+/m1/s1.

What are the key properties of 3-[(1S,2R)-1-[2-[(8R)-2-[2-(4-cyclopropylsulfonylphenyl)ethylamino]-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-[(1S,2R)-1-[2-[(8R)-2-[2-(4-cyclopropylsulfonylphenyl)ethylamino]-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 876.02 g/mol, XLogP of 6.65, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S,2R)-1-[2-[(8R)-2-[2-(4-cyclopropylsulfonylphenyl)ethylamino]-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 177155202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).