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

C26H29FN4O3S — CID 146522066

IUPAC2-[3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propyl]-1,2-thiazolidine 1,1-dioxide
SMILESO=S1(=O)CCCN1CCCc1c(C2CCOCC2)n(-c2ccc(F)cc2)c2cc3cn[nH]c3cc12
InChIInChI=1S/C26H29FN4O3S/c27-20-4-6-21(7-5-20)31-25-15-19-17-28-29-24(19)16-23(25)22(26(31)18-8-12-34-13-9-18)3-1-10-30-11-2-14-35(30,32)33/h4-7,15-18H,1-3,8-14H2,(H,28,29)
InChIKeyGWBSJRBYMBNIRJ-UHFFFAOYSA-N
MW496.61 g/mol
LogP4.51
Rot. Bonds6

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

2-[3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propyl]-1,2-thiazolidine 1,1-dioxide (PubChem CID 146522066) has the molecular formula C26H29FN4O3S and a molecular weight of 496.61 g/mol. Its IUPAC name is 2-[3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propyl]-1,2-thiazolidine 1,1-dioxide.

Molecular Properties

Compound Name2-[3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propyl]-1,2-thiazolidine 1,1-dioxide
PubChem CID146522066
Molecular FormulaC26H29FN4O3S
Molecular Weight496.61 g/mol
Exact Mass496.19
IUPAC Name2-[3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propyl]-1,2-thiazolidine 1,1-dioxide
SMILESO=S1(=O)CCCN1CCCc1c(C2CCOCC2)n(-c2ccc(F)cc2)c2cc3cn[nH]c3cc12
InChIInChI=1S/C26H29FN4O3S/c27-20-4-6-21(7-5-20)31-25-15-19-17-28-29-24(19)16-23(25)22(26(31)18-8-12-34-13-9-18)3-1-10-30-11-2-14-35(30,32)33/h4-7,15-18H,1-3,8-14H2,(H,28,29)
InChIKeyGWBSJRBYMBNIRJ-UHFFFAOYSA-N
XLogP4.51
TPSA80.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propyl]-1,2-thiazolidine 1,1-dioxide?
The IUPAC name of 2-[3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propyl]-1,2-thiazolidine 1,1-dioxide (CID 146522066) is 2-[3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propyl]-1,2-thiazolidine 1,1-dioxide.
What is the SMILES notation for 2-[3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propyl]-1,2-thiazolidine 1,1-dioxide?
The canonical SMILES for 2-[3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propyl]-1,2-thiazolidine 1,1-dioxide is O=S1(=O)CCCN1CCCc1c(C2CCOCC2)n(-c2ccc(F)cc2)c2cc3cn[nH]c3cc12.
What is the InChIKey of 2-[3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propyl]-1,2-thiazolidine 1,1-dioxide?
The InChIKey is GWBSJRBYMBNIRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O3S/c27-20-4-6-21(7-5-20)31-25-15-19-17-28-29-24(19)16-23(25)22(26(31)18-8-12-34-13-9-18)3-1-10-30-11-2-14-35(30,32)33/h4-7,15-18H,1-3,8-14H2,(H,28,29).
What are the key properties of 2-[3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propyl]-1,2-thiazolidine 1,1-dioxide?
2-[3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propyl]-1,2-thiazolidine 1,1-dioxide has a molecular weight of 496.61 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propyl]-1,2-thiazolidine 1,1-dioxide is sourced from PubChem (CID 146522066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).