3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]-N-[(1S)-1-phenylethyl]benzenesulfonamide;2,2,2-trifluoroacetic acid

C28H24F3N7O4S — CID 68906587

About 3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]-N-[(1S)-1-phenylethyl]benzenesulfonamide;2,2,2-trifluoroacetic acid

3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]-N-[(1S)-1-phenylethyl]benzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 68906587) has the molecular formula C28H24F3N7O4S and a molecular weight of 611.61 g/mol. Its IUPAC name is 3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]-N-[(1S)-1-phenylethyl]benzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]-N-[(1S)-1-phenylethyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
• PubChem CID: 68906587
• Molecular Formula: C28H24F3N7O4S
• Molecular Weight: 611.61 g/mol
• Exact Mass: 611.16
• IUPAC Name: 3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]-N-[(1S)-1-phenylethyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
• SMILES: C[C@H](NS(=O)(=O)c1cccc(C(CC#N)n2cc(-c3ncnc4[nH]ccc34)cn2)c1)c1ccccc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H23N7O2S.C2HF3O2/c1-18(19-6-3-2-4-7-19)32-36(34,35)22-9-5-8-20(14-22)24(10-12-27)33-16-21(15-31-33)25-23-11-13-28-26(23)30-17-29-25;3-2(4,5)1(6)7/h2-9,11,13-18,24,32H,10H2,1H3,(H,28,29,30);(H,6,7)/t18-,24?;/m0./s1
• InChIKey: UUGBICOHZYOIHZ-SOEFFUQBSA-N
• XLogP: 5.00
• TPSA: 166.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.61
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]-N-[(1S)-1-phenylethyl]benzenesulfonamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]-N-[(1S)-1-phenylethyl]benzenesulfonamide;2,2,2-trifluoroacetic acid (CID 68906587) is 3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]-N-[(1S)-1-phenylethyl]benzenesulfonamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]-N-[(1S)-1-phenylethyl]benzenesulfonamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]-N-[(1S)-1-phenylethyl]benzenesulfonamide;2,2,2-trifluoroacetic acid is C[C@H](NS(=O)(=O)c1cccc(C(CC#N)n2cc(-c3ncnc4[nH]ccc34)cn2)c1)c1ccccc1.O=C(O)C(F)(F)F.

What is the InChIKey of 3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]-N-[(1S)-1-phenylethyl]benzenesulfonamide;2,2,2-trifluoroacetic acid?

The InChIKey is UUGBICOHZYOIHZ-SOEFFUQBSA-N. The full InChI is InChI=1S/C26H23N7O2S.C2HF3O2/c1-18(19-6-3-2-4-7-19)32-36(34,35)22-9-5-8-20(14-22)24(10-12-27)33-16-21(15-31-33)25-23-11-13-28-26(23)30-17-29-25;3-2(4,5)1(6)7/h2-9,11,13-18,24,32H,10H2,1H3,(H,28,29,30);(H,6,7)/t18-,24?;/m0./s1.

What are the key properties of 3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]-N-[(1S)-1-phenylethyl]benzenesulfonamide;2,2,2-trifluoroacetic acid?

3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]-N-[(1S)-1-phenylethyl]benzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 611.61 g/mol, XLogP of 5.00, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]-N-[(1S)-1-phenylethyl]benzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68906587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).