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

C32H30FN3O4 — CID 155284983

IUPAC4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-[1-(hydroxymethyl)cyclobutyl]pyrrolo[2,3-f]indazol-7-yl]benzoic acid
SMILESCC(C)(C)C(=O)n1ncc2cc3c(cc21)c(-c1ccc(C(=O)O)cc1)c(C1(CO)CCC1)n3-c1ccc(F)cc1
InChIInChI=1S/C32H30FN3O4/c1-31(2,3)30(40)36-25-16-24-26(15-21(25)17-34-36)35(23-11-9-22(33)10-12-23)28(32(18-37)13-4-14-32)27(24)19-5-7-20(8-6-19)29(38)39/h5-12,15-17,37H,4,13-14,18H2,1-3H3,(H,38,39)
InChIKeyDVCYJRTXOOTVFB-UHFFFAOYSA-N
MW539.61 g/mol
LogP6.58
Rot. Bonds5

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

4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-[1-(hydroxymethyl)cyclobutyl]pyrrolo[2,3-f]indazol-7-yl]benzoic acid (PubChem CID 155284983) has the molecular formula C32H30FN3O4 and a molecular weight of 539.61 g/mol. Its IUPAC name is 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-[1-(hydroxymethyl)cyclobutyl]pyrrolo[2,3-f]indazol-7-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-[1-(hydroxymethyl)cyclobutyl]pyrrolo[2,3-f]indazol-7-yl]benzoic acid
PubChem CID155284983
Molecular FormulaC32H30FN3O4
Molecular Weight539.61 g/mol
Exact Mass539.22
IUPAC Name4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-[1-(hydroxymethyl)cyclobutyl]pyrrolo[2,3-f]indazol-7-yl]benzoic acid
SMILESCC(C)(C)C(=O)n1ncc2cc3c(cc21)c(-c1ccc(C(=O)O)cc1)c(C1(CO)CCC1)n3-c1ccc(F)cc1
InChIInChI=1S/C32H30FN3O4/c1-31(2,3)30(40)36-25-16-24-26(15-21(25)17-34-36)35(23-11-9-22(33)10-12-23)28(32(18-37)13-4-14-32)27(24)19-5-7-20(8-6-19)29(38)39/h5-12,15-17,37H,4,13-14,18H2,1-3H3,(H,38,39)
InChIKeyDVCYJRTXOOTVFB-UHFFFAOYSA-N
XLogP6.58
TPSA97.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.61
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-[1-(hydroxymethyl)cyclobutyl]pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
The IUPAC name of 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-[1-(hydroxymethyl)cyclobutyl]pyrrolo[2,3-f]indazol-7-yl]benzoic acid (CID 155284983) is 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-[1-(hydroxymethyl)cyclobutyl]pyrrolo[2,3-f]indazol-7-yl]benzoic acid.
What is the SMILES notation for 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-[1-(hydroxymethyl)cyclobutyl]pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
The canonical SMILES for 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-[1-(hydroxymethyl)cyclobutyl]pyrrolo[2,3-f]indazol-7-yl]benzoic acid is CC(C)(C)C(=O)n1ncc2cc3c(cc21)c(-c1ccc(C(=O)O)cc1)c(C1(CO)CCC1)n3-c1ccc(F)cc1.
What is the InChIKey of 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-[1-(hydroxymethyl)cyclobutyl]pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
The InChIKey is DVCYJRTXOOTVFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30FN3O4/c1-31(2,3)30(40)36-25-16-24-26(15-21(25)17-34-36)35(23-11-9-22(33)10-12-23)28(32(18-37)13-4-14-32)27(24)19-5-7-20(8-6-19)29(38)39/h5-12,15-17,37H,4,13-14,18H2,1-3H3,(H,38,39).
What are the key properties of 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-[1-(hydroxymethyl)cyclobutyl]pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-[1-(hydroxymethyl)cyclobutyl]pyrrolo[2,3-f]indazol-7-yl]benzoic acid has a molecular weight of 539.61 g/mol, XLogP of 6.58, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-[1-(hydroxymethyl)cyclobutyl]pyrrolo[2,3-f]indazol-7-yl]benzoic acid is sourced from PubChem (CID 155284983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).