2-[(1S)-1-cyclopropylethyl]-N,N-dimethyl-6-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-oxo-1H-isoindole-4-sulfonamide

C26H28N6O3S — CID 162655562

About 2-[(1S)-1-cyclopropylethyl]-N,N-dimethyl-6-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-oxo-1H-isoindole-4-sulfonamide

2-[(1S)-1-cyclopropylethyl]-N,N-dimethyl-6-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-oxo-1H-isoindole-4-sulfonamide (PubChem CID 162655562) has the molecular formula C26H28N6O3S and a molecular weight of 504.62 g/mol. Its IUPAC name is 2-[(1S)-1-cyclopropylethyl]-N,N-dimethyl-6-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-oxo-1H-isoindole-4-sulfonamide.

Molecular Properties

• Compound Name: 2-[(1S)-1-cyclopropylethyl]-N,N-dimethyl-6-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-oxo-1H-isoindole-4-sulfonamide
• PubChem CID: 162655562
• Molecular Formula: C26H28N6O3S
• Molecular Weight: 504.62 g/mol
• Exact Mass: 504.19
• IUPAC Name: 2-[(1S)-1-cyclopropylethyl]-N,N-dimethyl-6-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-oxo-1H-isoindole-4-sulfonamide
• SMILES: C[C@@H](C1CC1)N1Cc2cc(-c3cnc4[nH]cc(-c5cnn(C)c5)c4c3)cc(S(=O)(=O)N(C)C)c2C1=O
• InChI: InChI=1S/C26H28N6O3S/c1-15(16-5-6-16)32-14-19-7-17(9-23(24(19)26(32)33)36(34,35)30(2)3)18-8-21-22(12-28-25(21)27-10-18)20-11-29-31(4)13-20/h7-13,15-16H,5-6,14H2,1-4H3,(H,27,28)/t15-/m0/s1
• InChIKey: BPJMUVIAPYNYDV-HNNXBMFYSA-N
• XLogP: 3.63
• TPSA: 104.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.62
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-cyclopropylethyl]-N,N-dimethyl-6-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-oxo-1H-isoindole-4-sulfonamide?

The IUPAC name of 2-[(1S)-1-cyclopropylethyl]-N,N-dimethyl-6-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-oxo-1H-isoindole-4-sulfonamide (CID 162655562) is 2-[(1S)-1-cyclopropylethyl]-N,N-dimethyl-6-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-oxo-1H-isoindole-4-sulfonamide.

What is the SMILES notation for 2-[(1S)-1-cyclopropylethyl]-N,N-dimethyl-6-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-oxo-1H-isoindole-4-sulfonamide?

The canonical SMILES for 2-[(1S)-1-cyclopropylethyl]-N,N-dimethyl-6-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-oxo-1H-isoindole-4-sulfonamide is C[C@@H](C1CC1)N1Cc2cc(-c3cnc4[nH]cc(-c5cnn(C)c5)c4c3)cc(S(=O)(=O)N(C)C)c2C1=O.

What is the InChIKey of 2-[(1S)-1-cyclopropylethyl]-N,N-dimethyl-6-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-oxo-1H-isoindole-4-sulfonamide?

The InChIKey is BPJMUVIAPYNYDV-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H28N6O3S/c1-15(16-5-6-16)32-14-19-7-17(9-23(24(19)26(32)33)36(34,35)30(2)3)18-8-21-22(12-28-25(21)27-10-18)20-11-29-31(4)13-20/h7-13,15-16H,5-6,14H2,1-4H3,(H,27,28)/t15-/m0/s1.

What are the key properties of 2-[(1S)-1-cyclopropylethyl]-N,N-dimethyl-6-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-oxo-1H-isoindole-4-sulfonamide?

2-[(1S)-1-cyclopropylethyl]-N,N-dimethyl-6-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-oxo-1H-isoindole-4-sulfonamide has a molecular weight of 504.62 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S)-1-cyclopropylethyl]-N,N-dimethyl-6-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-oxo-1H-isoindole-4-sulfonamide is sourced from PubChem (CID 162655562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).