3-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-7-iodopyrrolo[2,3-f]indazol-6-yl]-3-methylbutanenitrile

C25H24FIN4O — CID 155285199

IUPAC3-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-7-iodopyrrolo[2,3-f]indazol-6-yl]-3-methylbutanenitrile
SMILESCC(C)(C)C(=O)n1ncc2cc3c(cc21)c(I)c(C(C)(C)CC#N)n3-c1ccc(F)cc1
InChIInChI=1S/C25H24FIN4O/c1-24(2,3)23(32)31-19-13-18-20(12-15(19)14-29-31)30(17-8-6-16(26)7-9-17)22(21(18)27)25(4,5)10-11-28/h6-9,12-14H,10H2,1-5H3
InChIKeyZXMABXRECHFIHC-UHFFFAOYSA-N
MW542.40 g/mol
LogP6.60
Rot. Bonds3

About 3-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-7-iodopyrrolo[2,3-f]indazol-6-yl]-3-methylbutanenitrile

3-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-7-iodopyrrolo[2,3-f]indazol-6-yl]-3-methylbutanenitrile (PubChem CID 155285199) has the molecular formula C25H24FIN4O and a molecular weight of 542.40 g/mol. Its IUPAC name is 3-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-7-iodopyrrolo[2,3-f]indazol-6-yl]-3-methylbutanenitrile.

Molecular Properties

Compound Name3-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-7-iodopyrrolo[2,3-f]indazol-6-yl]-3-methylbutanenitrile
PubChem CID155285199
Molecular FormulaC25H24FIN4O
Molecular Weight542.40 g/mol
Exact Mass542.10
IUPAC Name3-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-7-iodopyrrolo[2,3-f]indazol-6-yl]-3-methylbutanenitrile
SMILESCC(C)(C)C(=O)n1ncc2cc3c(cc21)c(I)c(C(C)(C)CC#N)n3-c1ccc(F)cc1
InChIInChI=1S/C25H24FIN4O/c1-24(2,3)23(32)31-19-13-18-20(12-15(19)14-29-31)30(17-8-6-16(26)7-9-17)22(21(18)27)25(4,5)10-11-28/h6-9,12-14H,10H2,1-5H3
InChIKeyZXMABXRECHFIHC-UHFFFAOYSA-N
XLogP6.60
TPSA63.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.40
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-7-iodopyrrolo[2,3-f]indazol-6-yl]-3-methylbutanenitrile?
The IUPAC name of 3-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-7-iodopyrrolo[2,3-f]indazol-6-yl]-3-methylbutanenitrile (CID 155285199) is 3-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-7-iodopyrrolo[2,3-f]indazol-6-yl]-3-methylbutanenitrile.
What is the SMILES notation for 3-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-7-iodopyrrolo[2,3-f]indazol-6-yl]-3-methylbutanenitrile?
The canonical SMILES for 3-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-7-iodopyrrolo[2,3-f]indazol-6-yl]-3-methylbutanenitrile is CC(C)(C)C(=O)n1ncc2cc3c(cc21)c(I)c(C(C)(C)CC#N)n3-c1ccc(F)cc1.
What is the InChIKey of 3-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-7-iodopyrrolo[2,3-f]indazol-6-yl]-3-methylbutanenitrile?
The InChIKey is ZXMABXRECHFIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FIN4O/c1-24(2,3)23(32)31-19-13-18-20(12-15(19)14-29-31)30(17-8-6-16(26)7-9-17)22(21(18)27)25(4,5)10-11-28/h6-9,12-14H,10H2,1-5H3.
What are the key properties of 3-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-7-iodopyrrolo[2,3-f]indazol-6-yl]-3-methylbutanenitrile?
3-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-7-iodopyrrolo[2,3-f]indazol-6-yl]-3-methylbutanenitrile has a molecular weight of 542.40 g/mol, XLogP of 6.60, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-7-iodopyrrolo[2,3-f]indazol-6-yl]-3-methylbutanenitrile is sourced from PubChem (CID 155285199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).