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

C23H22F2N6O3S — CID 57477956

IUPAC4-[3-[4,4-difluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]but-3-enyl]phenyl]sulfonylmorpholine
SMILESO=S(=O)(c1cccc(C(CC=C(F)F)n2cc(-c3ncnc4[nH]ccc34)cn2)c1)N1CCOCC1
InChIInChI=1S/C23H22F2N6O3S/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/h1-3,5-7,12-15,20H,4,8-11H2,(H,26,27,28)
InChIKeyWFEUJGXMERLUJW-UHFFFAOYSA-N
MW500.53 g/mol
LogP3.60
Rot. Bonds7

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

4-[3-[4,4-difluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]but-3-enyl]phenyl]sulfonylmorpholine (PubChem CID 57477956) has the molecular formula C23H22F2N6O3S and a molecular weight of 500.53 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.

Molecular Properties

Compound Name4-[3-[4,4-difluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]but-3-enyl]phenyl]sulfonylmorpholine
PubChem CID57477956
Molecular FormulaC23H22F2N6O3S
Molecular Weight500.53 g/mol
Exact Mass500.14
IUPAC Name4-[3-[4,4-difluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]but-3-enyl]phenyl]sulfonylmorpholine
SMILESO=S(=O)(c1cccc(C(CC=C(F)F)n2cc(-c3ncnc4[nH]ccc34)cn2)c1)N1CCOCC1
InChIInChI=1S/C23H22F2N6O3S/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/h1-3,5-7,12-15,20H,4,8-11H2,(H,26,27,28)
InChIKeyWFEUJGXMERLUJW-UHFFFAOYSA-N
XLogP3.60
TPSA106.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.53
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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?
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 (CID 57477956) is 4-[3-[4,4-difluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]but-3-enyl]phenyl]sulfonylmorpholine.
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?
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 is 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?
The InChIKey is WFEUJGXMERLUJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N6O3S/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/h1-3,5-7,12-15,20H,4,8-11H2,(H,26,27,28).
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?
4-[3-[4,4-difluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]but-3-enyl]phenyl]sulfonylmorpholine has a molecular weight of 500.53 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 7 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 is sourced from PubChem (CID 57477956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).