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

C27H20F2N4O2 — CID 155317818

IUPAC4-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-fluorobenzoic acid
SMILESCC(C)(CC#N)c1c(-c2ccc(C(=O)O)cc2F)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1
InChIInChI=1S/C27H20F2N4O2/c1-27(2,9-10-30)25-24(19-8-3-15(26(34)35)11-21(19)29)20-13-22-16(14-31-32-22)12-23(20)33(25)18-6-4-17(28)5-7-18/h3-8,11-14H,9H2,1-2H3,(H,31,32)(H,34,35)
InChIKeyWAINKXYQBZMZEF-UHFFFAOYSA-N
MW470.48 g/mol
LogP6.34
Rot. Bonds5

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

4-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-fluorobenzoic acid (PubChem CID 155317818) has the molecular formula C27H20F2N4O2 and a molecular weight of 470.48 g/mol. Its IUPAC name is 4-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-fluorobenzoic acid
PubChem CID155317818
Molecular FormulaC27H20F2N4O2
Molecular Weight470.48 g/mol
Exact Mass470.16
IUPAC Name4-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-fluorobenzoic acid
SMILESCC(C)(CC#N)c1c(-c2ccc(C(=O)O)cc2F)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1
InChIInChI=1S/C27H20F2N4O2/c1-27(2,9-10-30)25-24(19-8-3-15(26(34)35)11-21(19)29)20-13-22-16(14-31-32-22)12-23(20)33(25)18-6-4-17(28)5-7-18/h3-8,11-14H,9H2,1-2H3,(H,31,32)(H,34,35)
InChIKeyWAINKXYQBZMZEF-UHFFFAOYSA-N
XLogP6.34
TPSA94.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.48
LogP ≤ 56.34
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-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-fluorobenzoic acid?
The IUPAC name of 4-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-fluorobenzoic acid (CID 155317818) is 4-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-fluorobenzoic acid is CC(C)(CC#N)c1c(-c2ccc(C(=O)O)cc2F)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1.
What is the InChIKey of 4-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-fluorobenzoic acid?
The InChIKey is WAINKXYQBZMZEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F2N4O2/c1-27(2,9-10-30)25-24(19-8-3-15(26(34)35)11-21(19)29)20-13-22-16(14-31-32-22)12-23(20)33(25)18-6-4-17(28)5-7-18/h3-8,11-14H,9H2,1-2H3,(H,31,32)(H,34,35).
What are the key properties of 4-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-fluorobenzoic acid?
4-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-fluorobenzoic acid has a molecular weight of 470.48 g/mol, XLogP of 6.34, 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-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-fluorobenzoic acid is sourced from PubChem (CID 155317818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).