4-[1-[1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]butan-2-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine

C23H25F2N7O2S — CID 58180922

IUPAC4-[1-[1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]butan-2-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
SMILESCCC(CN1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIInChI=1S/C23H25F2N7O2S/c1-2-18(32-13-16(12-29-32)22-19-5-6-26-23(19)28-15-27-22)14-30-7-9-31(10-8-30)35(33,34)21-11-17(24)3-4-20(21)25/h3-6,11-13,15,18H,2,7-10,14H2,1H3,(H,26,27,28)
InChIKeyRUXCKQOPENPVPQ-UHFFFAOYSA-N
MW501.56 g/mol
LogP3.06
Rot. Bonds7

About 4-[1-[1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]butan-2-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine

4-[1-[1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]butan-2-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 58180922) has the molecular formula C23H25F2N7O2S and a molecular weight of 501.56 g/mol. Its IUPAC name is 4-[1-[1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]butan-2-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[1-[1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]butan-2-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
PubChem CID58180922
Molecular FormulaC23H25F2N7O2S
Molecular Weight501.56 g/mol
Exact Mass501.18
IUPAC Name4-[1-[1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]butan-2-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
SMILESCCC(CN1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIInChI=1S/C23H25F2N7O2S/c1-2-18(32-13-16(12-29-32)22-19-5-6-26-23(19)28-15-27-22)14-30-7-9-31(10-8-30)35(33,34)21-11-17(24)3-4-20(21)25/h3-6,11-13,15,18H,2,7-10,14H2,1H3,(H,26,27,28)
InChIKeyRUXCKQOPENPVPQ-UHFFFAOYSA-N
XLogP3.06
TPSA100.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.56
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]butan-2-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 4-[1-[1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]butan-2-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine (CID 58180922) is 4-[1-[1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]butan-2-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-[1-[1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]butan-2-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 4-[1-[1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]butan-2-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine is CCC(CN1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1)n1cc(-c2ncnc3[nH]ccc23)cn1.
What is the InChIKey of 4-[1-[1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]butan-2-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is RUXCKQOPENPVPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N7O2S/c1-2-18(32-13-16(12-29-32)22-19-5-6-26-23(19)28-15-27-22)14-30-7-9-31(10-8-30)35(33,34)21-11-17(24)3-4-20(21)25/h3-6,11-13,15,18H,2,7-10,14H2,1H3,(H,26,27,28).
What are the key properties of 4-[1-[1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]butan-2-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine?
4-[1-[1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]butan-2-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 501.56 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]butan-2-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 58180922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).