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

C26H26FN3O2 — CID 146486392

IUPAC3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexan-1-one
SMILESO=C1CCCC(c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)C1
InChIInChI=1S/C26H26FN3O2/c27-19-4-6-20(7-5-19)30-24-13-18-15-28-29-23(18)14-22(24)25(17-2-1-3-21(31)12-17)26(30)16-8-10-32-11-9-16/h4-7,13-17H,1-3,8-12H2,(H,28,29)
InChIKeySBAPWTCOTPVIBY-UHFFFAOYSA-N
MW431.51 g/mol
LogP5.77
Rot. Bonds3

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

3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexan-1-one (PubChem CID 146486392) has the molecular formula C26H26FN3O2 and a molecular weight of 431.51 g/mol. Its IUPAC name is 3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexan-1-one.

Molecular Properties

Compound Name3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexan-1-one
PubChem CID146486392
Molecular FormulaC26H26FN3O2
Molecular Weight431.51 g/mol
Exact Mass431.20
IUPAC Name3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexan-1-one
SMILESO=C1CCCC(c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)C1
InChIInChI=1S/C26H26FN3O2/c27-19-4-6-20(7-5-19)30-24-13-18-15-28-29-23(18)14-22(24)25(17-2-1-3-21(31)12-17)26(30)16-8-10-32-11-9-16/h4-7,13-17H,1-3,8-12H2,(H,28,29)
InChIKeySBAPWTCOTPVIBY-UHFFFAOYSA-N
XLogP5.77
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.51
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexan-1-one 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 3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexan-1-one?
The IUPAC name of 3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexan-1-one (CID 146486392) is 3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexan-1-one.
What is the SMILES notation for 3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexan-1-one?
The canonical SMILES for 3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexan-1-one is O=C1CCCC(c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)C1.
What is the InChIKey of 3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexan-1-one?
The InChIKey is SBAPWTCOTPVIBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O2/c27-19-4-6-20(7-5-19)30-24-13-18-15-28-29-23(18)14-22(24)25(17-2-1-3-21(31)12-17)26(30)16-8-10-32-11-9-16/h4-7,13-17H,1-3,8-12H2,(H,28,29).
What are the key properties of 3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexan-1-one?
3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexan-1-one has a molecular weight of 431.51 g/mol, XLogP of 5.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexan-1-one is sourced from PubChem (CID 146486392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).