N-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]-4-fluoro-3-methylbenzenesulfonamide

C33H29FN8O3S — CID 170673049

About N-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]-4-fluoro-3-methylbenzenesulfonamide

N-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]-4-fluoro-3-methylbenzenesulfonamide (PubChem CID 170673049) has the molecular formula C33H29FN8O3S and a molecular weight of 636.71 g/mol. Its IUPAC name is N-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]-4-fluoro-3-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: N-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]-4-fluoro-3-methylbenzenesulfonamide
• PubChem CID: 170673049
• Molecular Formula: C33H29FN8O3S
• Molecular Weight: 636.71 g/mol
• Exact Mass: 636.21
• IUPAC Name: N-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]-4-fluoro-3-methylbenzenesulfonamide
• SMILES: Cc1cc(S(=O)(=O)Nc2cccc3c2CN(c2cccc4c(-c5nc(Nc6cc(C)n(C)n6)ncc5C)c[nH]c24)C3=O)ccc1F
• InChI: InChI=1S/C33H29FN8O3S/c1-18-13-21(11-12-26(18)34)46(44,45)40-27-9-5-8-23-25(27)17-42(32(23)43)28-10-6-7-22-24(16-35-31(22)28)30-19(2)15-36-33(38-30)37-29-14-20(3)41(4)39-29/h5-16,35,40H,17H2,1-4H3,(H,36,37,38,39)
• InChIKey: JUVWKWMYNKWENP-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 137.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.71
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]-4-fluoro-3-methylbenzenesulfonamide?

The IUPAC name of N-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]-4-fluoro-3-methylbenzenesulfonamide (CID 170673049) is N-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]-4-fluoro-3-methylbenzenesulfonamide.

What is the SMILES notation for N-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]-4-fluoro-3-methylbenzenesulfonamide?

The canonical SMILES for N-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]-4-fluoro-3-methylbenzenesulfonamide is Cc1cc(S(=O)(=O)Nc2cccc3c2CN(c2cccc4c(-c5nc(Nc6cc(C)n(C)n6)ncc5C)c[nH]c24)C3=O)ccc1F.

What is the InChIKey of N-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]-4-fluoro-3-methylbenzenesulfonamide?

The InChIKey is JUVWKWMYNKWENP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29FN8O3S/c1-18-13-21(11-12-26(18)34)46(44,45)40-27-9-5-8-23-25(27)17-42(32(23)43)28-10-6-7-22-24(16-35-31(22)28)30-19(2)15-36-33(38-30)37-29-14-20(3)41(4)39-29/h5-16,35,40H,17H2,1-4H3,(H,36,37,38,39).

What are the key properties of N-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]-4-fluoro-3-methylbenzenesulfonamide?

N-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]-4-fluoro-3-methylbenzenesulfonamide has a molecular weight of 636.71 g/mol, XLogP of 6.13, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]-4-fluoro-3-methylbenzenesulfonamide is sourced from PubChem (CID 170673049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).