(2S,4R)-1-[5-cyano-3-(2-methoxy-3-pyridinyl)-1-[(5-methyl-2-pyridinyl)sulfonyl]-2-oxoindol-3-yl]-4-fluoro-N,N-dimethylpyrrolidine-2-carboxamide

C28H27FN6O5S — CID 67044574

About (2S,4R)-1-[5-cyano-3-(2-methoxy-3-pyridinyl)-1-[(5-methyl-2-pyridinyl)sulfonyl]-2-oxoindol-3-yl]-4-fluoro-N,N-dimethylpyrrolidine-2-carboxamide

(2S,4R)-1-[5-cyano-3-(2-methoxy-3-pyridinyl)-1-[(5-methyl-2-pyridinyl)sulfonyl]-2-oxoindol-3-yl]-4-fluoro-N,N-dimethylpyrrolidine-2-carboxamide (PubChem CID 67044574) has the molecular formula C28H27FN6O5S and a molecular weight of 578.63 g/mol. Its IUPAC name is (2S,4R)-1-[5-cyano-3-(2-methoxy-3-pyridinyl)-1-[(5-methyl-2-pyridinyl)sulfonyl]-2-oxoindol-3-yl]-4-fluoro-N,N-dimethylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[5-cyano-3-(2-methoxy-3-pyridinyl)-1-[(5-methyl-2-pyridinyl)sulfonyl]-2-oxoindol-3-yl]-4-fluoro-N,N-dimethylpyrrolidine-2-carboxamide
• PubChem CID: 67044574
• Molecular Formula: C28H27FN6O5S
• Molecular Weight: 578.63 g/mol
• Exact Mass: 578.17
• IUPAC Name: (2S,4R)-1-[5-cyano-3-(2-methoxy-3-pyridinyl)-1-[(5-methyl-2-pyridinyl)sulfonyl]-2-oxoindol-3-yl]-4-fluoro-N,N-dimethylpyrrolidine-2-carboxamide
• SMILES: COc1ncccc1C1(N2C[C@H](F)C[C@H]2C(=O)N(C)C)C(=O)N(S(=O)(=O)c2ccc(C)cn2)c2ccc(C#N)cc21
• InChI: InChI=1S/C28H27FN6O5S/c1-17-7-10-24(32-15-17)41(38,39)35-22-9-8-18(14-30)12-21(22)28(27(35)37,20-6-5-11-31-25(20)40-4)34-16-19(29)13-23(34)26(36)33(2)3/h5-12,15,19,23H,13,16H2,1-4H3/t19-,23+,28?/m1/s1
• InChIKey: CGARHSOTVQDJPU-XRTGAHNISA-N
• XLogP: 2.14
• TPSA: 136.80 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.63
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[5-cyano-3-(2-methoxy-3-pyridinyl)-1-[(5-methyl-2-pyridinyl)sulfonyl]-2-oxoindol-3-yl]-4-fluoro-N,N-dimethylpyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[5-cyano-3-(2-methoxy-3-pyridinyl)-1-[(5-methyl-2-pyridinyl)sulfonyl]-2-oxoindol-3-yl]-4-fluoro-N,N-dimethylpyrrolidine-2-carboxamide (CID 67044574) is (2S,4R)-1-[5-cyano-3-(2-methoxy-3-pyridinyl)-1-[(5-methyl-2-pyridinyl)sulfonyl]-2-oxoindol-3-yl]-4-fluoro-N,N-dimethylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[5-cyano-3-(2-methoxy-3-pyridinyl)-1-[(5-methyl-2-pyridinyl)sulfonyl]-2-oxoindol-3-yl]-4-fluoro-N,N-dimethylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[5-cyano-3-(2-methoxy-3-pyridinyl)-1-[(5-methyl-2-pyridinyl)sulfonyl]-2-oxoindol-3-yl]-4-fluoro-N,N-dimethylpyrrolidine-2-carboxamide is COc1ncccc1C1(N2C[C@H](F)C[C@H]2C(=O)N(C)C)C(=O)N(S(=O)(=O)c2ccc(C)cn2)c2ccc(C#N)cc21.

What is the InChIKey of (2S,4R)-1-[5-cyano-3-(2-methoxy-3-pyridinyl)-1-[(5-methyl-2-pyridinyl)sulfonyl]-2-oxoindol-3-yl]-4-fluoro-N,N-dimethylpyrrolidine-2-carboxamide?

The InChIKey is CGARHSOTVQDJPU-XRTGAHNISA-N. The full InChI is InChI=1S/C28H27FN6O5S/c1-17-7-10-24(32-15-17)41(38,39)35-22-9-8-18(14-30)12-21(22)28(27(35)37,20-6-5-11-31-25(20)40-4)34-16-19(29)13-23(34)26(36)33(2)3/h5-12,15,19,23H,13,16H2,1-4H3/t19-,23+,28?/m1/s1.

What are the key properties of (2S,4R)-1-[5-cyano-3-(2-methoxy-3-pyridinyl)-1-[(5-methyl-2-pyridinyl)sulfonyl]-2-oxoindol-3-yl]-4-fluoro-N,N-dimethylpyrrolidine-2-carboxamide?

(2S,4R)-1-[5-cyano-3-(2-methoxy-3-pyridinyl)-1-[(5-methyl-2-pyridinyl)sulfonyl]-2-oxoindol-3-yl]-4-fluoro-N,N-dimethylpyrrolidine-2-carboxamide has a molecular weight of 578.63 g/mol, XLogP of 2.14, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[5-cyano-3-(2-methoxy-3-pyridinyl)-1-[(5-methyl-2-pyridinyl)sulfonyl]-2-oxoindol-3-yl]-4-fluoro-N,N-dimethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 67044574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).