1-[5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one

C25H26FN3O2 — CID 146522202

IUPAC1-[5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)n1ncc2cc3c(cc(C4CCOCC4)n3-c3ccc(F)cc3)cc21
InChIInChI=1S/C25H26FN3O2/c1-25(2,3)24(30)29-23-13-17-12-21(16-8-10-31-11-9-16)28(20-6-4-19(26)5-7-20)22(17)14-18(23)15-27-29/h4-7,12-16H,8-11H2,1-3H3
InChIKeyVVIQUHUZUKRSBT-UHFFFAOYSA-N
MW419.50 g/mol
LogP5.70
Rot. Bonds2

About 1-[5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one

1-[5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 146522202) has the molecular formula C25H26FN3O2 and a molecular weight of 419.50 g/mol. Its IUPAC name is 1-[5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one
PubChem CID146522202
Molecular FormulaC25H26FN3O2
Molecular Weight419.50 g/mol
Exact Mass419.20
IUPAC Name1-[5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)n1ncc2cc3c(cc(C4CCOCC4)n3-c3ccc(F)cc3)cc21
InChIInChI=1S/C25H26FN3O2/c1-25(2,3)24(30)29-23-13-17-12-21(16-8-10-31-11-9-16)28(20-6-4-19(26)5-7-20)22(17)14-18(23)15-27-29/h4-7,12-16H,8-11H2,1-3H3
InChIKeyVVIQUHUZUKRSBT-UHFFFAOYSA-N
XLogP5.70
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.50
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

US10112941, Example 462
CID 118196455
US11247989, Example 59
CID 132186407
N-[1-acetyl-3-(4-fluorophenyl)indazol-5-yl]-N-(pyridin-4-ylmethyl)formamide
CID 87828420
3-(3,5-Dimethyltriazol-4-yl)-5-[(3-fluorophenyl)-(oxan-4-yl)methyl]-7-methylpyrido[3,2-b]indole
CID 124033972
3-[7-(3-Aminopropyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropanal
CID 146486194
3-[5-(4-Fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropanal
CID 146486195
3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-7-[[(3R)-piperidin-3-yl]methyl]pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropanal
CID 146486198
3-[7-[(E)-2-ethylsulfonylethenyl]-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropanal
CID 146486199
3-[5-(4-Fluorophenyl)-7-iodo-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropanal
CID 146486200
Benzyl 5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate
CID 146486201
5-(4-Fluoro-3-methylphenyl)-8-iodo-2-(oxan-2-yl)-6-propan-2-ylpyrrolo[2,3-f]indazole
CID 146486206
(2R)-1-[6-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-azaspiro[3.3]heptan-2-yl]-2-hydroxypropan-1-one
CID 146486209

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one (CID 146522202) is 1-[5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)n1ncc2cc3c(cc(C4CCOCC4)n3-c3ccc(F)cc3)cc21.
What is the InChIKey of 1-[5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is VVIQUHUZUKRSBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O2/c1-25(2,3)24(30)29-23-13-17-12-21(16-8-10-31-11-9-16)28(20-6-4-19(26)5-7-20)22(17)14-18(23)15-27-29/h4-7,12-16H,8-11H2,1-3H3.
What are the key properties of 1-[5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one?
1-[5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 419.50 g/mol, XLogP of 5.70, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 146522202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).