5-(4-fluorophenyl)-7-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole

C26H26FN5O3S — CID 155318031

IUPAC5-(4-fluorophenyl)-7-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole
SMILESCS(=O)(=O)CCn1cc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)cn1
InChIInChI=1S/C26H26FN5O3S/c1-36(33,34)11-8-31-16-19(15-29-31)25-22-13-23-18(14-28-30-23)12-24(22)32(21-4-2-20(27)3-5-21)26(25)17-6-9-35-10-7-17/h2-5,12-17H,6-11H2,1H3,(H,28,30)
InChIKeyGLXJPYUSEGOCSC-UHFFFAOYSA-N
MW507.59 g/mol
LogP4.45
Rot. Bonds6

About 5-(4-fluorophenyl)-7-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole

5-(4-fluorophenyl)-7-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole (PubChem CID 155318031) has the molecular formula C26H26FN5O3S and a molecular weight of 507.59 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-7-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole.

Molecular Properties

Compound Name5-(4-fluorophenyl)-7-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole
PubChem CID155318031
Molecular FormulaC26H26FN5O3S
Molecular Weight507.59 g/mol
Exact Mass507.17
IUPAC Name5-(4-fluorophenyl)-7-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole
SMILESCS(=O)(=O)CCn1cc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)cn1
InChIInChI=1S/C26H26FN5O3S/c1-36(33,34)11-8-31-16-19(15-29-31)25-22-13-23-18(14-28-30-23)12-24(22)32(21-4-2-20(27)3-5-21)26(25)17-6-9-35-10-7-17/h2-5,12-17H,6-11H2,1H3,(H,28,30)
InChIKeyGLXJPYUSEGOCSC-UHFFFAOYSA-N
XLogP4.45
TPSA94.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.59
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-7-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole?
The IUPAC name of 5-(4-fluorophenyl)-7-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole (CID 155318031) is 5-(4-fluorophenyl)-7-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole.
What is the SMILES notation for 5-(4-fluorophenyl)-7-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole?
The canonical SMILES for 5-(4-fluorophenyl)-7-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole is CS(=O)(=O)CCn1cc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)cn1.
What is the InChIKey of 5-(4-fluorophenyl)-7-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole?
The InChIKey is GLXJPYUSEGOCSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O3S/c1-36(33,34)11-8-31-16-19(15-29-31)25-22-13-23-18(14-28-30-23)12-24(22)32(21-4-2-20(27)3-5-21)26(25)17-6-9-35-10-7-17/h2-5,12-17H,6-11H2,1H3,(H,28,30).
What are the key properties of 5-(4-fluorophenyl)-7-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole?
5-(4-fluorophenyl)-7-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole has a molecular weight of 507.59 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-7-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole is sourced from PubChem (CID 155318031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).