6-[5-(4-fluorophenyl)-6-(oxolan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid

C27H26FN3O3 — CID 146486239

IUPAC6-[5-(4-fluorophenyl)-6-(oxolan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid
SMILESO=C(O)C1CC2(C1)CC(c1c(C3CCOC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc13)C2
InChIInChI=1S/C27H26FN3O3/c28-19-1-3-20(4-2-19)31-23-7-16-13-29-30-22(16)8-21(23)24(25(31)15-5-6-34-14-15)17-9-27(10-17)11-18(12-27)26(32)33/h1-4,7-8,13,15,17-18H,5-6,9-12,14H2,(H,29,30)(H,32,33)
InChIKeyAUAFZJZXZSAORA-UHFFFAOYSA-N
MW459.52 g/mol
LogP5.51
Rot. Bonds4

About 6-[5-(4-fluorophenyl)-6-(oxolan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid

6-[5-(4-fluorophenyl)-6-(oxolan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid (PubChem CID 146486239) has the molecular formula C27H26FN3O3 and a molecular weight of 459.52 g/mol. Its IUPAC name is 6-[5-(4-fluorophenyl)-6-(oxolan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid.

Molecular Properties

Compound Name6-[5-(4-fluorophenyl)-6-(oxolan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid
PubChem CID146486239
Molecular FormulaC27H26FN3O3
Molecular Weight459.52 g/mol
Exact Mass459.20
IUPAC Name6-[5-(4-fluorophenyl)-6-(oxolan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid
SMILESO=C(O)C1CC2(C1)CC(c1c(C3CCOC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc13)C2
InChIInChI=1S/C27H26FN3O3/c28-19-1-3-20(4-2-19)31-23-7-16-13-29-30-22(16)8-21(23)24(25(31)15-5-6-34-14-15)17-9-27(10-17)11-18(12-27)26(32)33/h1-4,7-8,13,15,17-18H,5-6,9-12,14H2,(H,29,30)(H,32,33)
InChIKeyAUAFZJZXZSAORA-UHFFFAOYSA-N
XLogP5.51
TPSA80.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.52
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(4-fluorophenyl)-6-(oxolan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid?
The IUPAC name of 6-[5-(4-fluorophenyl)-6-(oxolan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid (CID 146486239) is 6-[5-(4-fluorophenyl)-6-(oxolan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid.
What is the SMILES notation for 6-[5-(4-fluorophenyl)-6-(oxolan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid?
The canonical SMILES for 6-[5-(4-fluorophenyl)-6-(oxolan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid is O=C(O)C1CC2(C1)CC(c1c(C3CCOC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc13)C2.
What is the InChIKey of 6-[5-(4-fluorophenyl)-6-(oxolan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid?
The InChIKey is AUAFZJZXZSAORA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O3/c28-19-1-3-20(4-2-19)31-23-7-16-13-29-30-22(16)8-21(23)24(25(31)15-5-6-34-14-15)17-9-27(10-17)11-18(12-27)26(32)33/h1-4,7-8,13,15,17-18H,5-6,9-12,14H2,(H,29,30)(H,32,33).
What are the key properties of 6-[5-(4-fluorophenyl)-6-(oxolan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid?
6-[5-(4-fluorophenyl)-6-(oxolan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid has a molecular weight of 459.52 g/mol, XLogP of 5.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(4-fluorophenyl)-6-(oxolan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid is sourced from PubChem (CID 146486239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).