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

C27H22FN3O3 — CID 155284988

IUPAC4-[5-(4-fluorophenyl)-6-[1-(hydroxymethyl)cyclobutyl]-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2c(C3(CO)CCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)cc1
InChIInChI=1S/C27H22FN3O3/c28-19-6-8-20(9-7-19)31-23-12-18-14-29-30-22(18)13-21(23)24(25(31)27(15-32)10-1-11-27)16-2-4-17(5-3-16)26(33)34/h2-9,12-14,32H,1,10-11,15H2,(H,29,30)(H,33,34)
InChIKeyFPRIZGKCOPFRIN-UHFFFAOYSA-N
MW455.49 g/mol
LogP5.43
Rot. Bonds5

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

4-[5-(4-fluorophenyl)-6-[1-(hydroxymethyl)cyclobutyl]-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid (PubChem CID 155284988) has the molecular formula C27H22FN3O3 and a molecular weight of 455.49 g/mol. Its IUPAC name is 4-[5-(4-fluorophenyl)-6-[1-(hydroxymethyl)cyclobutyl]-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(4-fluorophenyl)-6-[1-(hydroxymethyl)cyclobutyl]-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
PubChem CID155284988
Molecular FormulaC27H22FN3O3
Molecular Weight455.49 g/mol
Exact Mass455.16
IUPAC Name4-[5-(4-fluorophenyl)-6-[1-(hydroxymethyl)cyclobutyl]-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2c(C3(CO)CCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)cc1
InChIInChI=1S/C27H22FN3O3/c28-19-6-8-20(9-7-19)31-23-12-18-14-29-30-22(18)13-21(23)24(25(31)27(15-32)10-1-11-27)16-2-4-17(5-3-16)26(33)34/h2-9,12-14,32H,1,10-11,15H2,(H,29,30)(H,33,34)
InChIKeyFPRIZGKCOPFRIN-UHFFFAOYSA-N
XLogP5.43
TPSA91.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.49
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-fluorophenyl)-6-[1-(hydroxymethyl)cyclobutyl]-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
The IUPAC name of 4-[5-(4-fluorophenyl)-6-[1-(hydroxymethyl)cyclobutyl]-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid (CID 155284988) is 4-[5-(4-fluorophenyl)-6-[1-(hydroxymethyl)cyclobutyl]-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid.
What is the SMILES notation for 4-[5-(4-fluorophenyl)-6-[1-(hydroxymethyl)cyclobutyl]-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
The canonical SMILES for 4-[5-(4-fluorophenyl)-6-[1-(hydroxymethyl)cyclobutyl]-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid is O=C(O)c1ccc(-c2c(C3(CO)CCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)cc1.
What is the InChIKey of 4-[5-(4-fluorophenyl)-6-[1-(hydroxymethyl)cyclobutyl]-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
The InChIKey is FPRIZGKCOPFRIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN3O3/c28-19-6-8-20(9-7-19)31-23-12-18-14-29-30-22(18)13-21(23)24(25(31)27(15-32)10-1-11-27)16-2-4-17(5-3-16)26(33)34/h2-9,12-14,32H,1,10-11,15H2,(H,29,30)(H,33,34).
What are the key properties of 4-[5-(4-fluorophenyl)-6-[1-(hydroxymethyl)cyclobutyl]-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
4-[5-(4-fluorophenyl)-6-[1-(hydroxymethyl)cyclobutyl]-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid has a molecular weight of 455.49 g/mol, XLogP of 5.43, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-fluorophenyl)-6-[1-(hydroxymethyl)cyclobutyl]-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid is sourced from PubChem (CID 155284988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).