4-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]thiane 1,1-dioxide

C26H28FN3O3S — CID 146522168

IUPAC4-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]thiane 1,1-dioxide
SMILESO=S1(=O)CCC(Cc2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)CC1
InChIInChI=1S/C26H28FN3O3S/c27-20-1-3-21(4-2-20)30-25-14-19-16-28-29-24(19)15-22(25)23(26(30)18-5-9-33-10-6-18)13-17-7-11-34(31,32)12-8-17/h1-4,14-18H,5-13H2,(H,28,29)
InChIKeyUHNYDBRAUOFULX-UHFFFAOYSA-N
MW481.59 g/mol
LogP4.91
Rot. Bonds4

About 4-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]thiane 1,1-dioxide

4-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]thiane 1,1-dioxide (PubChem CID 146522168) has the molecular formula C26H28FN3O3S and a molecular weight of 481.59 g/mol. Its IUPAC name is 4-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]thiane 1,1-dioxide.

Molecular Properties

Compound Name4-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]thiane 1,1-dioxide
PubChem CID146522168
Molecular FormulaC26H28FN3O3S
Molecular Weight481.59 g/mol
Exact Mass481.18
IUPAC Name4-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]thiane 1,1-dioxide
SMILESO=S1(=O)CCC(Cc2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)CC1
InChIInChI=1S/C26H28FN3O3S/c27-20-1-3-21(4-2-20)30-25-14-19-16-28-29-24(19)15-22(25)23(26(30)18-5-9-33-10-6-18)13-17-7-11-34(31,32)12-8-17/h1-4,14-18H,5-13H2,(H,28,29)
InChIKeyUHNYDBRAUOFULX-UHFFFAOYSA-N
XLogP4.91
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.59
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]thiane 1,1-dioxide?
The IUPAC name of 4-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]thiane 1,1-dioxide (CID 146522168) is 4-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]thiane 1,1-dioxide.
What is the SMILES notation for 4-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]thiane 1,1-dioxide?
The canonical SMILES for 4-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]thiane 1,1-dioxide is O=S1(=O)CCC(Cc2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)CC1.
What is the InChIKey of 4-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]thiane 1,1-dioxide?
The InChIKey is UHNYDBRAUOFULX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O3S/c27-20-1-3-21(4-2-20)30-25-14-19-16-28-29-24(19)15-22(25)23(26(30)18-5-9-33-10-6-18)13-17-7-11-34(31,32)12-8-17/h1-4,14-18H,5-13H2,(H,28,29).
What are the key properties of 4-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]thiane 1,1-dioxide?
4-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]thiane 1,1-dioxide has a molecular weight of 481.59 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]thiane 1,1-dioxide is sourced from PubChem (CID 146522168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).