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

C26H26F3N7O4S — CID 66597638

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

3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]-N-cyclohexylbenzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 66597638) has the molecular formula C26H26F3N7O4S and a molecular weight of 589.60 g/mol. Its IUPAC name is 3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]-N-cyclohexylbenzenesulfonamide;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-cyclohexylbenzenesulfonamide;2,2,2-trifluoroacetic acid
• PubChem CID: 66597638
• Molecular Formula: C26H26F3N7O4S
• Molecular Weight: 589.60 g/mol
• Exact Mass: 589.17
• IUPAC Name: 3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]-N-cyclohexylbenzenesulfonamide;2,2,2-trifluoroacetic acid
• SMILES: N#CCC(c1cccc(S(=O)(=O)NC2CCCCC2)c1)n1cc(-c2ncnc3[nH]ccc23)cn1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H25N7O2S.C2HF3O2/c25-11-9-22(31-15-18(14-29-31)23-21-10-12-26-24(21)28-16-27-23)17-5-4-8-20(13-17)34(32,33)30-19-6-2-1-3-7-19;3-2(4,5)1(6)7/h4-5,8,10,12-16,19,22,30H,1-3,6-7,9H2,(H,26,27,28);(H,6,7)
• InChIKey: GPVQSBHFMHHLCR-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 166.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.60
LogP ≤ 5	4.57
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-cyclohexylbenzenesulfonamide;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-cyclohexylbenzenesulfonamide;2,2,2-trifluoroacetic acid (CID 66597638) is 3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]-N-cyclohexylbenzenesulfonamide;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-cyclohexylbenzenesulfonamide;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-cyclohexylbenzenesulfonamide;2,2,2-trifluoroacetic acid is N#CCC(c1cccc(S(=O)(=O)NC2CCCCC2)c1)n1cc(-c2ncnc3[nH]ccc23)cn1.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-cyclohexylbenzenesulfonamide;2,2,2-trifluoroacetic acid?

The InChIKey is GPVQSBHFMHHLCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O2S.C2HF3O2/c25-11-9-22(31-15-18(14-29-31)23-21-10-12-26-24(21)28-16-27-23)17-5-4-8-20(13-17)34(32,33)30-19-6-2-1-3-7-19;3-2(4,5)1(6)7/h4-5,8,10,12-16,19,22,30H,1-3,6-7,9H2,(H,26,27,28);(H,6,7).

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

3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]-N-cyclohexylbenzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 589.60 g/mol, XLogP of 4.57, 7 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-cyclohexylbenzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66597638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).