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

C21H19FN4O2 — CID 146486261

IUPAC3-[6-(azetidin-3-yl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid
SMILESO=C(O)CCc1c(C2CNC2)n(-c2ccc(F)cc2)c2cc3cn[nH]c3cc12
InChIInChI=1S/C21H19FN4O2/c22-14-1-3-15(4-2-14)26-19-7-12-11-24-25-18(12)8-17(19)16(5-6-20(27)28)21(26)13-9-23-10-13/h1-4,7-8,11,13,23H,5-6,9-10H2,(H,24,25)(H,27,28)
InChIKeyBVQNALZOQHLABU-UHFFFAOYSA-N
MW378.41 g/mol
LogP3.35
Rot. Bonds5

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

3-[6-(azetidin-3-yl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid (PubChem CID 146486261) has the molecular formula C21H19FN4O2 and a molecular weight of 378.41 g/mol. Its IUPAC name is 3-[6-(azetidin-3-yl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid.

Molecular Properties

Compound Name3-[6-(azetidin-3-yl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid
PubChem CID146486261
Molecular FormulaC21H19FN4O2
Molecular Weight378.41 g/mol
Exact Mass378.15
IUPAC Name3-[6-(azetidin-3-yl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid
SMILESO=C(O)CCc1c(C2CNC2)n(-c2ccc(F)cc2)c2cc3cn[nH]c3cc12
InChIInChI=1S/C21H19FN4O2/c22-14-1-3-15(4-2-14)26-19-7-12-11-24-25-18(12)8-17(19)16(5-6-20(27)28)21(26)13-9-23-10-13/h1-4,7-8,11,13,23H,5-6,9-10H2,(H,24,25)(H,27,28)
InChIKeyBVQNALZOQHLABU-UHFFFAOYSA-N
XLogP3.35
TPSA82.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(azetidin-3-yl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid?
The IUPAC name of 3-[6-(azetidin-3-yl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid (CID 146486261) is 3-[6-(azetidin-3-yl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid.
What is the SMILES notation for 3-[6-(azetidin-3-yl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid?
The canonical SMILES for 3-[6-(azetidin-3-yl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid is O=C(O)CCc1c(C2CNC2)n(-c2ccc(F)cc2)c2cc3cn[nH]c3cc12.
What is the InChIKey of 3-[6-(azetidin-3-yl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid?
The InChIKey is BVQNALZOQHLABU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O2/c22-14-1-3-15(4-2-14)26-19-7-12-11-24-25-18(12)8-17(19)16(5-6-20(27)28)21(26)13-9-23-10-13/h1-4,7-8,11,13,23H,5-6,9-10H2,(H,24,25)(H,27,28).
What are the key properties of 3-[6-(azetidin-3-yl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid?
3-[6-(azetidin-3-yl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid has a molecular weight of 378.41 g/mol, XLogP of 3.35, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(azetidin-3-yl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid is sourced from PubChem (CID 146486261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).