3-[8-fluoro-5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid

C21H19F2N3O2 — CID 146486295

IUPAC3-[8-fluoro-5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid
SMILESCC(C)c1c(CCC(=O)O)c2c(F)c3[nH]ncc3cc2n1-c1ccc(F)cc1
InChIInChI=1S/C21H19F2N3O2/c1-11(2)21-15(7-8-17(27)28)18-16(9-12-10-24-25-20(12)19(18)23)26(21)14-5-3-13(22)4-6-14/h3-6,9-11H,7-8H2,1-2H3,(H,24,25)(H,27,28)
InChIKeyVUQPSZHJHWFYDC-UHFFFAOYSA-N
MW383.40 g/mol
LogP4.93
Rot. Bonds5

About 3-[8-fluoro-5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid

3-[8-fluoro-5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid (PubChem CID 146486295) has the molecular formula C21H19F2N3O2 and a molecular weight of 383.40 g/mol. Its IUPAC name is 3-[8-fluoro-5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid.

Molecular Properties

Compound Name3-[8-fluoro-5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid
PubChem CID146486295
Molecular FormulaC21H19F2N3O2
Molecular Weight383.40 g/mol
Exact Mass383.14
IUPAC Name3-[8-fluoro-5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid
SMILESCC(C)c1c(CCC(=O)O)c2c(F)c3[nH]ncc3cc2n1-c1ccc(F)cc1
InChIInChI=1S/C21H19F2N3O2/c1-11(2)21-15(7-8-17(27)28)18-16(9-12-10-24-25-20(12)19(18)23)26(21)14-5-3-13(22)4-6-14/h3-6,9-11H,7-8H2,1-2H3,(H,24,25)(H,27,28)
InChIKeyVUQPSZHJHWFYDC-UHFFFAOYSA-N
XLogP4.93
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[8-fluoro-5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid?
The IUPAC name of 3-[8-fluoro-5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid (CID 146486295) is 3-[8-fluoro-5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid.
What is the SMILES notation for 3-[8-fluoro-5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid?
The canonical SMILES for 3-[8-fluoro-5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid is CC(C)c1c(CCC(=O)O)c2c(F)c3[nH]ncc3cc2n1-c1ccc(F)cc1.
What is the InChIKey of 3-[8-fluoro-5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid?
The InChIKey is VUQPSZHJHWFYDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N3O2/c1-11(2)21-15(7-8-17(27)28)18-16(9-12-10-24-25-20(12)19(18)23)26(21)14-5-3-13(22)4-6-14/h3-6,9-11H,7-8H2,1-2H3,(H,24,25)(H,27,28).
What are the key properties of 3-[8-fluoro-5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid?
3-[8-fluoro-5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid has a molecular weight of 383.40 g/mol, XLogP of 4.93, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-fluoro-5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid is sourced from PubChem (CID 146486295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).