(E)-2-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]-N-methylethenesulfonamide

C28H31FN4O4S — CID 146522216

IUPAC(E)-2-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]-N-methylethenesulfonamide
SMILESCNS(=O)(=O)/C=C/c1c(C2CCOCC2)n(-c2ccc(F)cc2)c2cc3cnn(C(=O)C(C)(C)C)c3cc12
InChIInChI=1S/C28H31FN4O4S/c1-28(2,3)27(34)33-24-16-23-22(11-14-38(35,36)30-4)26(18-9-12-37-13-10-18)32(21-7-5-20(29)6-8-21)25(23)15-19(24)17-31-33/h5-8,11,14-18,30H,9-10,12-13H2,1-4H3/b14-11+
InChIKeyRPDQDJJFZURNRE-SDNWHVSQSA-N
MW538.65 g/mol
LogP5.22
Rot. Bonds5

About (E)-2-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]-N-methylethenesulfonamide

(E)-2-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]-N-methylethenesulfonamide (PubChem CID 146522216) has the molecular formula C28H31FN4O4S and a molecular weight of 538.65 g/mol. Its IUPAC name is (E)-2-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]-N-methylethenesulfonamide.

Molecular Properties

Compound Name(E)-2-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]-N-methylethenesulfonamide
PubChem CID146522216
Molecular FormulaC28H31FN4O4S
Molecular Weight538.65 g/mol
Exact Mass538.21
IUPAC Name(E)-2-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]-N-methylethenesulfonamide
SMILESCNS(=O)(=O)/C=C/c1c(C2CCOCC2)n(-c2ccc(F)cc2)c2cc3cnn(C(=O)C(C)(C)C)c3cc12
InChIInChI=1S/C28H31FN4O4S/c1-28(2,3)27(34)33-24-16-23-22(11-14-38(35,36)30-4)26(18-9-12-37-13-10-18)32(21-7-5-20(29)6-8-21)25(23)15-19(24)17-31-33/h5-8,11,14-18,30H,9-10,12-13H2,1-4H3/b14-11+
InChIKeyRPDQDJJFZURNRE-SDNWHVSQSA-N
XLogP5.22
TPSA95.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.65
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (E)-2-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]-N-methylethenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-2-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]-N-methylethenesulfonamide?
The IUPAC name of (E)-2-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]-N-methylethenesulfonamide (CID 146522216) is (E)-2-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]-N-methylethenesulfonamide.
What is the SMILES notation for (E)-2-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]-N-methylethenesulfonamide?
The canonical SMILES for (E)-2-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]-N-methylethenesulfonamide is CNS(=O)(=O)/C=C/c1c(C2CCOCC2)n(-c2ccc(F)cc2)c2cc3cnn(C(=O)C(C)(C)C)c3cc12.
What is the InChIKey of (E)-2-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]-N-methylethenesulfonamide?
The InChIKey is RPDQDJJFZURNRE-SDNWHVSQSA-N. The full InChI is InChI=1S/C28H31FN4O4S/c1-28(2,3)27(34)33-24-16-23-22(11-14-38(35,36)30-4)26(18-9-12-37-13-10-18)32(21-7-5-20(29)6-8-21)25(23)15-19(24)17-31-33/h5-8,11,14-18,30H,9-10,12-13H2,1-4H3/b14-11+.
What are the key properties of (E)-2-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]-N-methylethenesulfonamide?
(E)-2-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]-N-methylethenesulfonamide has a molecular weight of 538.65 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]-N-methylethenesulfonamide is sourced from PubChem (CID 146522216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).