4-[3-[4,4-difluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]but-3-enyl]phenyl]sulfonylmorpholine;2,2,2-trifluoroacetic acid

C25H23F5N6O5S — CID 66597126

About 4-[3-[4,4-difluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]but-3-enyl]phenyl]sulfonylmorpholine;2,2,2-trifluoroacetic acid

4-[3-[4,4-difluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]but-3-enyl]phenyl]sulfonylmorpholine;2,2,2-trifluoroacetic acid (PubChem CID 66597126) has the molecular formula C25H23F5N6O5S and a molecular weight of 614.55 g/mol. Its IUPAC name is 4-[3-[4,4-difluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]but-3-enyl]phenyl]sulfonylmorpholine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-[3-[4,4-difluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]but-3-enyl]phenyl]sulfonylmorpholine;2,2,2-trifluoroacetic acid
• PubChem CID: 66597126
• Molecular Formula: C25H23F5N6O5S
• Molecular Weight: 614.55 g/mol
• Exact Mass: 614.14
• IUPAC Name: 4-[3-[4,4-difluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]but-3-enyl]phenyl]sulfonylmorpholine;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.O=S(=O)(c1cccc(C(CC=C(F)F)n2cc(-c3ncnc4[nH]ccc34)cn2)c1)N1CCOCC1
• InChI: InChI=1S/C23H22F2N6O3S.C2HF3O2/c24-21(25)5-4-20(16-2-1-3-18(12-16)35(32,33)30-8-10-34-11-9-30)31-14-17(13-29-31)22-19-6-7-26-23(19)28-15-27-22;3-2(4,5)1(6)7/h1-3,5-7,12-15,20H,4,8-11H2,(H,26,27,28);(H,6,7)
• InChIKey: QMMATAMTHMBLAA-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 143.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.55
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4,4-difluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]but-3-enyl]phenyl]sulfonylmorpholine;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-[3-[4,4-difluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]but-3-enyl]phenyl]sulfonylmorpholine;2,2,2-trifluoroacetic acid (CID 66597126) is 4-[3-[4,4-difluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]but-3-enyl]phenyl]sulfonylmorpholine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-[3-[4,4-difluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]but-3-enyl]phenyl]sulfonylmorpholine;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-[3-[4,4-difluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]but-3-enyl]phenyl]sulfonylmorpholine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=S(=O)(c1cccc(C(CC=C(F)F)n2cc(-c3ncnc4[nH]ccc34)cn2)c1)N1CCOCC1.

What is the InChIKey of 4-[3-[4,4-difluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]but-3-enyl]phenyl]sulfonylmorpholine;2,2,2-trifluoroacetic acid?

The InChIKey is QMMATAMTHMBLAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N6O3S.C2HF3O2/c24-21(25)5-4-20(16-2-1-3-18(12-16)35(32,33)30-8-10-34-11-9-30)31-14-17(13-29-31)22-19-6-7-26-23(19)28-15-27-22;3-2(4,5)1(6)7/h1-3,5-7,12-15,20H,4,8-11H2,(H,26,27,28);(H,6,7).

What are the key properties of 4-[3-[4,4-difluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]but-3-enyl]phenyl]sulfonylmorpholine;2,2,2-trifluoroacetic acid?

4-[3-[4,4-difluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]but-3-enyl]phenyl]sulfonylmorpholine;2,2,2-trifluoroacetic acid has a molecular weight of 614.55 g/mol, XLogP of 4.24, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4,4-difluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]but-3-enyl]phenyl]sulfonylmorpholine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66597126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).