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

C28H23FN4O2 — CID 155317867

IUPAC4-[6-(1-cyano-2-methylpropan-2-yl)-5-[(2-fluorophenyl)methyl]-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
SMILESCC(C)(CC#N)c1c(-c2ccc(C(=O)O)cc2)c2cc3[nH]ncc3cc2n1Cc1ccccc1F
InChIInChI=1S/C28H23FN4O2/c1-28(2,11-12-30)26-25(17-7-9-18(10-8-17)27(34)35)21-14-23-20(15-31-32-23)13-24(21)33(26)16-19-5-3-4-6-22(19)29/h3-10,13-15H,11,16H2,1-2H3,(H,31,32)(H,34,35)
InChIKeyXUJLWKIOHMXAHW-UHFFFAOYSA-N
MW466.52 g/mol
LogP6.26
Rot. Bonds6

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

4-[6-(1-cyano-2-methylpropan-2-yl)-5-[(2-fluorophenyl)methyl]-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid (PubChem CID 155317867) has the molecular formula C28H23FN4O2 and a molecular weight of 466.52 g/mol. Its IUPAC name is 4-[6-(1-cyano-2-methylpropan-2-yl)-5-[(2-fluorophenyl)methyl]-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid.

Molecular Properties

Compound Name4-[6-(1-cyano-2-methylpropan-2-yl)-5-[(2-fluorophenyl)methyl]-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
PubChem CID155317867
Molecular FormulaC28H23FN4O2
Molecular Weight466.52 g/mol
Exact Mass466.18
IUPAC Name4-[6-(1-cyano-2-methylpropan-2-yl)-5-[(2-fluorophenyl)methyl]-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
SMILESCC(C)(CC#N)c1c(-c2ccc(C(=O)O)cc2)c2cc3[nH]ncc3cc2n1Cc1ccccc1F
InChIInChI=1S/C28H23FN4O2/c1-28(2,11-12-30)26-25(17-7-9-18(10-8-17)27(34)35)21-14-23-20(15-31-32-23)13-24(21)33(26)16-19-5-3-4-6-22(19)29/h3-10,13-15H,11,16H2,1-2H3,(H,31,32)(H,34,35)
InChIKeyXUJLWKIOHMXAHW-UHFFFAOYSA-N
XLogP6.26
TPSA94.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.52
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(1-cyano-2-methylpropan-2-yl)-5-[(2-fluorophenyl)methyl]-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
The IUPAC name of 4-[6-(1-cyano-2-methylpropan-2-yl)-5-[(2-fluorophenyl)methyl]-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid (CID 155317867) is 4-[6-(1-cyano-2-methylpropan-2-yl)-5-[(2-fluorophenyl)methyl]-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid.
What is the SMILES notation for 4-[6-(1-cyano-2-methylpropan-2-yl)-5-[(2-fluorophenyl)methyl]-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
The canonical SMILES for 4-[6-(1-cyano-2-methylpropan-2-yl)-5-[(2-fluorophenyl)methyl]-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid is CC(C)(CC#N)c1c(-c2ccc(C(=O)O)cc2)c2cc3[nH]ncc3cc2n1Cc1ccccc1F.
What is the InChIKey of 4-[6-(1-cyano-2-methylpropan-2-yl)-5-[(2-fluorophenyl)methyl]-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
The InChIKey is XUJLWKIOHMXAHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN4O2/c1-28(2,11-12-30)26-25(17-7-9-18(10-8-17)27(34)35)21-14-23-20(15-31-32-23)13-24(21)33(26)16-19-5-3-4-6-22(19)29/h3-10,13-15H,11,16H2,1-2H3,(H,31,32)(H,34,35).
What are the key properties of 4-[6-(1-cyano-2-methylpropan-2-yl)-5-[(2-fluorophenyl)methyl]-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
4-[6-(1-cyano-2-methylpropan-2-yl)-5-[(2-fluorophenyl)methyl]-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid has a molecular weight of 466.52 g/mol, XLogP of 6.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(1-cyano-2-methylpropan-2-yl)-5-[(2-fluorophenyl)methyl]-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid is sourced from PubChem (CID 155317867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).