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

C26H25FN4O2 — CID 166782212

IUPAC3-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclobutane-1-carboxylic acid
SMILESCC1(C(=O)O)CC(c2c(C(C)(C)CC#N)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)C1
InChIInChI=1S/C26H25FN4O2/c1-25(2,8-9-28)23-22(16-12-26(3,13-16)24(32)33)19-11-20-15(14-29-30-20)10-21(19)31(23)18-6-4-17(27)5-7-18/h4-7,10-11,14,16H,8,12-13H2,1-3H3,(H,29,30)(H,32,33)
InChIKeyKJXGLCCZZZPZSY-UHFFFAOYSA-N
MW444.51 g/mol
LogP5.81
Rot. Bonds5

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

3-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclobutane-1-carboxylic acid (PubChem CID 166782212) has the molecular formula C26H25FN4O2 and a molecular weight of 444.51 g/mol. Its IUPAC name is 3-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclobutane-1-carboxylic acid
PubChem CID166782212
Molecular FormulaC26H25FN4O2
Molecular Weight444.51 g/mol
Exact Mass444.20
IUPAC Name3-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclobutane-1-carboxylic acid
SMILESCC1(C(=O)O)CC(c2c(C(C)(C)CC#N)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)C1
InChIInChI=1S/C26H25FN4O2/c1-25(2,8-9-28)23-22(16-12-26(3,13-16)24(32)33)19-11-20-15(14-29-30-20)10-21(19)31(23)18-6-4-17(27)5-7-18/h4-7,10-11,14,16H,8,12-13H2,1-3H3,(H,29,30)(H,32,33)
InChIKeyKJXGLCCZZZPZSY-UHFFFAOYSA-N
XLogP5.81
TPSA94.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.51
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclobutane-1-carboxylic acid?
The IUPAC name of 3-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclobutane-1-carboxylic acid (CID 166782212) is 3-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclobutane-1-carboxylic acid is CC1(C(=O)O)CC(c2c(C(C)(C)CC#N)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)C1.
What is the InChIKey of 3-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclobutane-1-carboxylic acid?
The InChIKey is KJXGLCCZZZPZSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN4O2/c1-25(2,8-9-28)23-22(16-12-26(3,13-16)24(32)33)19-11-20-15(14-29-30-20)10-21(19)31(23)18-6-4-17(27)5-7-18/h4-7,10-11,14,16H,8,12-13H2,1-3H3,(H,29,30)(H,32,33).
What are the key properties of 3-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclobutane-1-carboxylic acid?
3-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclobutane-1-carboxylic acid has a molecular weight of 444.51 g/mol, XLogP of 5.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 166782212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).