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

C26H26FN3O3 — CID 146522058

IUPAC4-[5-(4-fluorophenyl)-6-(oxolan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(c2c(C3CCOC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)CC1
InChIInChI=1S/C26H26FN3O3/c27-19-5-7-20(8-6-19)30-23-11-18-13-28-29-22(18)12-21(23)24(25(30)17-9-10-33-14-17)15-1-3-16(4-2-15)26(31)32/h5-8,11-13,15-17H,1-4,9-10,14H2,(H,28,29)(H,31,32)
InChIKeyLZJVQGXXAZMIOC-UHFFFAOYSA-N
MW447.51 g/mol
LogP5.51
Rot. Bonds4

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

4-[5-(4-fluorophenyl)-6-(oxolan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylic acid (PubChem CID 146522058) has the molecular formula C26H26FN3O3 and a molecular weight of 447.51 g/mol. Its IUPAC name is 4-[5-(4-fluorophenyl)-6-(oxolan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[5-(4-fluorophenyl)-6-(oxolan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylic acid
PubChem CID146522058
Molecular FormulaC26H26FN3O3
Molecular Weight447.51 g/mol
Exact Mass447.20
IUPAC Name4-[5-(4-fluorophenyl)-6-(oxolan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(c2c(C3CCOC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)CC1
InChIInChI=1S/C26H26FN3O3/c27-19-5-7-20(8-6-19)30-23-11-18-13-28-29-22(18)12-21(23)24(25(30)17-9-10-33-14-17)15-1-3-16(4-2-15)26(31)32/h5-8,11-13,15-17H,1-4,9-10,14H2,(H,28,29)(H,31,32)
InChIKeyLZJVQGXXAZMIOC-UHFFFAOYSA-N
XLogP5.51
TPSA80.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.51
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-fluorophenyl)-6-(oxolan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[5-(4-fluorophenyl)-6-(oxolan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylic acid (CID 146522058) is 4-[5-(4-fluorophenyl)-6-(oxolan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[5-(4-fluorophenyl)-6-(oxolan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[5-(4-fluorophenyl)-6-(oxolan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(c2c(C3CCOC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)CC1.
What is the InChIKey of 4-[5-(4-fluorophenyl)-6-(oxolan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylic acid?
The InChIKey is LZJVQGXXAZMIOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O3/c27-19-5-7-20(8-6-19)30-23-11-18-13-28-29-22(18)12-21(23)24(25(30)17-9-10-33-14-17)15-1-3-16(4-2-15)26(31)32/h5-8,11-13,15-17H,1-4,9-10,14H2,(H,28,29)(H,31,32).
What are the key properties of 4-[5-(4-fluorophenyl)-6-(oxolan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylic acid?
4-[5-(4-fluorophenyl)-6-(oxolan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylic acid has a molecular weight of 447.51 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 4-[5-(4-fluorophenyl)-6-(oxolan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 146522058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).