3-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid

C23H21F2N3O3 — CID 146522011

IUPAC3-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid
SMILESO=C(O)CCc1c(C2CCOCC2)n(-c2ccc(F)c(F)c2)c2cc3cn[nH]c3cc12
InChIInChI=1S/C23H21F2N3O3/c24-18-3-1-15(10-19(18)25)28-21-9-14-12-26-27-20(14)11-17(21)16(2-4-22(29)30)23(28)13-5-7-31-8-6-13/h1,3,9-13H,2,4-8H2,(H,26,27)(H,29,30)
InChIKeyKEWOXEMEFHREGS-UHFFFAOYSA-N
MW425.44 g/mol
LogP4.70
Rot. Bonds5

About 3-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid

3-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid (PubChem CID 146522011) has the molecular formula C23H21F2N3O3 and a molecular weight of 425.44 g/mol. Its IUPAC name is 3-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid
PubChem CID146522011
Molecular FormulaC23H21F2N3O3
Molecular Weight425.44 g/mol
Exact Mass425.16
IUPAC Name3-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid
SMILESO=C(O)CCc1c(C2CCOCC2)n(-c2ccc(F)c(F)c2)c2cc3cn[nH]c3cc12
InChIInChI=1S/C23H21F2N3O3/c24-18-3-1-15(10-19(18)25)28-21-9-14-12-26-27-20(14)11-17(21)16(2-4-22(29)30)23(28)13-5-7-31-8-6-13/h1,3,9-13H,2,4-8H2,(H,26,27)(H,29,30)
InChIKeyKEWOXEMEFHREGS-UHFFFAOYSA-N
XLogP4.70
TPSA80.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid 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-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid?
The IUPAC name of 3-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid (CID 146522011) is 3-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid.
What is the SMILES notation for 3-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid?
The canonical SMILES for 3-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid is O=C(O)CCc1c(C2CCOCC2)n(-c2ccc(F)c(F)c2)c2cc3cn[nH]c3cc12.
What is the InChIKey of 3-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid?
The InChIKey is KEWOXEMEFHREGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N3O3/c24-18-3-1-15(10-19(18)25)28-21-9-14-12-26-27-20(14)11-17(21)16(2-4-22(29)30)23(28)13-5-7-31-8-6-13/h1,3,9-13H,2,4-8H2,(H,26,27)(H,29,30).
What are the key properties of 3-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid?
3-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid has a molecular weight of 425.44 g/mol, XLogP of 4.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid is sourced from PubChem (CID 146522011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).