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

C29H25FN4O2 — CID 155317858

IUPAC4-[6-(1-cyano-2-methylpropan-2-yl)-5-[1-(2-fluorophenyl)ethyl]-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
SMILESCC(c1ccccc1F)n1c(C(C)(C)CC#N)c(-c2ccc(C(=O)O)cc2)c2cc3[nH]ncc3cc21
InChIInChI=1S/C29H25FN4O2/c1-17(21-6-4-5-7-23(21)30)34-25-14-20-16-32-33-24(20)15-22(25)26(27(34)29(2,3)12-13-31)18-8-10-19(11-9-18)28(35)36/h4-11,14-17H,12H2,1-3H3,(H,32,33)(H,35,36)
InChIKeyBUMDDUGYBVWASG-UHFFFAOYSA-N
MW480.54 g/mol
LogP6.82
Rot. Bonds6

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

4-[6-(1-cyano-2-methylpropan-2-yl)-5-[1-(2-fluorophenyl)ethyl]-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid (PubChem CID 155317858) has the molecular formula C29H25FN4O2 and a molecular weight of 480.54 g/mol. Its IUPAC name is 4-[6-(1-cyano-2-methylpropan-2-yl)-5-[1-(2-fluorophenyl)ethyl]-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid.

Molecular Properties

Compound Name4-[6-(1-cyano-2-methylpropan-2-yl)-5-[1-(2-fluorophenyl)ethyl]-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
PubChem CID155317858
Molecular FormulaC29H25FN4O2
Molecular Weight480.54 g/mol
Exact Mass480.20
IUPAC Name4-[6-(1-cyano-2-methylpropan-2-yl)-5-[1-(2-fluorophenyl)ethyl]-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
SMILESCC(c1ccccc1F)n1c(C(C)(C)CC#N)c(-c2ccc(C(=O)O)cc2)c2cc3[nH]ncc3cc21
InChIInChI=1S/C29H25FN4O2/c1-17(21-6-4-5-7-23(21)30)34-25-14-20-16-32-33-24(20)15-22(25)26(27(34)29(2,3)12-13-31)18-8-10-19(11-9-18)28(35)36/h4-11,14-17H,12H2,1-3H3,(H,32,33)(H,35,36)
InChIKeyBUMDDUGYBVWASG-UHFFFAOYSA-N
XLogP6.82
TPSA94.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.54
LogP ≤ 56.82
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-[1-(2-fluorophenyl)ethyl]-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
The IUPAC name of 4-[6-(1-cyano-2-methylpropan-2-yl)-5-[1-(2-fluorophenyl)ethyl]-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid (CID 155317858) is 4-[6-(1-cyano-2-methylpropan-2-yl)-5-[1-(2-fluorophenyl)ethyl]-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-[1-(2-fluorophenyl)ethyl]-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
The canonical SMILES for 4-[6-(1-cyano-2-methylpropan-2-yl)-5-[1-(2-fluorophenyl)ethyl]-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid is CC(c1ccccc1F)n1c(C(C)(C)CC#N)c(-c2ccc(C(=O)O)cc2)c2cc3[nH]ncc3cc21.
What is the InChIKey of 4-[6-(1-cyano-2-methylpropan-2-yl)-5-[1-(2-fluorophenyl)ethyl]-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
The InChIKey is BUMDDUGYBVWASG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN4O2/c1-17(21-6-4-5-7-23(21)30)34-25-14-20-16-32-33-24(20)15-22(25)26(27(34)29(2,3)12-13-31)18-8-10-19(11-9-18)28(35)36/h4-11,14-17H,12H2,1-3H3,(H,32,33)(H,35,36).
What are the key properties of 4-[6-(1-cyano-2-methylpropan-2-yl)-5-[1-(2-fluorophenyl)ethyl]-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
4-[6-(1-cyano-2-methylpropan-2-yl)-5-[1-(2-fluorophenyl)ethyl]-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid has a molecular weight of 480.54 g/mol, XLogP of 6.82, 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-[1-(2-fluorophenyl)ethyl]-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid is sourced from PubChem (CID 155317858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).