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

C28H23FN4O2 — CID 155317819

IUPAC4-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
SMILESCc1cc(-n2c(C(C)(C)CC#N)c(-c3ccc(C(=O)O)cc3)c3cc4[nH]ncc4cc32)ccc1F
InChIInChI=1S/C28H23FN4O2/c1-16-12-20(8-9-22(16)29)33-24-13-19-15-31-32-23(19)14-21(24)25(26(33)28(2,3)10-11-30)17-4-6-18(7-5-17)27(34)35/h4-9,12-15H,10H2,1-3H3,(H,31,32)(H,34,35)
InChIKeyCASCVLUBTIMAOO-UHFFFAOYSA-N
MW466.52 g/mol
LogP6.51
Rot. Bonds5

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

4-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid (PubChem CID 155317819) 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-(4-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid.

Molecular Properties

Compound Name4-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
PubChem CID155317819
Molecular FormulaC28H23FN4O2
Molecular Weight466.52 g/mol
Exact Mass466.18
IUPAC Name4-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
SMILESCc1cc(-n2c(C(C)(C)CC#N)c(-c3ccc(C(=O)O)cc3)c3cc4[nH]ncc4cc32)ccc1F
InChIInChI=1S/C28H23FN4O2/c1-16-12-20(8-9-22(16)29)33-24-13-19-15-31-32-23(19)14-21(24)25(26(33)28(2,3)10-11-30)17-4-6-18(7-5-17)27(34)35/h4-9,12-15H,10H2,1-3H3,(H,31,32)(H,34,35)
InChIKeyCASCVLUBTIMAOO-UHFFFAOYSA-N
XLogP6.51
TPSA94.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.52
LogP ≤ 56.51
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-(4-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
The IUPAC name of 4-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid (CID 155317819) is 4-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluoro-3-methylphenyl)-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-(4-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
The canonical SMILES for 4-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid is Cc1cc(-n2c(C(C)(C)CC#N)c(-c3ccc(C(=O)O)cc3)c3cc4[nH]ncc4cc32)ccc1F.
What is the InChIKey of 4-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
The InChIKey is CASCVLUBTIMAOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN4O2/c1-16-12-20(8-9-22(16)29)33-24-13-19-15-31-32-23(19)14-21(24)25(26(33)28(2,3)10-11-30)17-4-6-18(7-5-17)27(34)35/h4-9,12-15H,10H2,1-3H3,(H,31,32)(H,34,35).
What are the key properties of 4-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
4-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid has a molecular weight of 466.52 g/mol, XLogP of 6.51, 5 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-(4-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid is sourced from PubChem (CID 155317819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).