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

C25H26FN3O3 — CID 146522157

IUPAC3-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methylpropanoic acid
SMILESCc1cc(-n2c(C3CCOCC3)c(CC(C)C(=O)O)c3cc4[nH]ncc4cc32)ccc1F
InChIInChI=1S/C25H26FN3O3/c1-14-9-18(3-4-21(14)26)29-23-11-17-13-27-28-22(17)12-19(23)20(10-15(2)25(30)31)24(29)16-5-7-32-8-6-16/h3-4,9,11-13,15-16H,5-8,10H2,1-2H3,(H,27,28)(H,30,31)
InChIKeyGWTDKRLUBCPWDQ-UHFFFAOYSA-N
MW435.50 g/mol
LogP5.11
Rot. Bonds5

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

3-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methylpropanoic acid (PubChem CID 146522157) has the molecular formula C25H26FN3O3 and a molecular weight of 435.50 g/mol. Its IUPAC name is 3-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methylpropanoic acid
PubChem CID146522157
Molecular FormulaC25H26FN3O3
Molecular Weight435.50 g/mol
Exact Mass435.20
IUPAC Name3-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methylpropanoic acid
SMILESCc1cc(-n2c(C3CCOCC3)c(CC(C)C(=O)O)c3cc4[nH]ncc4cc32)ccc1F
InChIInChI=1S/C25H26FN3O3/c1-14-9-18(3-4-21(14)26)29-23-11-17-13-27-28-22(17)12-19(23)20(10-15(2)25(30)31)24(29)16-5-7-32-8-6-16/h3-4,9,11-13,15-16H,5-8,10H2,1-2H3,(H,27,28)(H,30,31)
InChIKeyGWTDKRLUBCPWDQ-UHFFFAOYSA-N
XLogP5.11
TPSA80.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.50
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methylpropanoic acid?
The IUPAC name of 3-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methylpropanoic acid (CID 146522157) is 3-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methylpropanoic acid?
The canonical SMILES for 3-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methylpropanoic acid is Cc1cc(-n2c(C3CCOCC3)c(CC(C)C(=O)O)c3cc4[nH]ncc4cc32)ccc1F.
What is the InChIKey of 3-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methylpropanoic acid?
The InChIKey is GWTDKRLUBCPWDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O3/c1-14-9-18(3-4-21(14)26)29-23-11-17-13-27-28-22(17)12-19(23)20(10-15(2)25(30)31)24(29)16-5-7-32-8-6-16/h3-4,9,11-13,15-16H,5-8,10H2,1-2H3,(H,27,28)(H,30,31).
What are the key properties of 3-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methylpropanoic acid?
3-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methylpropanoic acid has a molecular weight of 435.50 g/mol, XLogP of 5.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methylpropanoic acid is sourced from PubChem (CID 146522157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).