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

C29H23FN4O2 — CID 155285189

IUPAC4-[6-[1-(cyanomethyl)cyclobutyl]-5-(4-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
SMILESCc1cc(-n2c(C3(CC#N)CCC3)c(-c3ccc(C(=O)O)cc3)c3cc4[nH]ncc4cc32)ccc1F
InChIInChI=1S/C29H23FN4O2/c1-17-13-21(7-8-23(17)30)34-25-14-20-16-32-33-24(20)15-22(25)26(18-3-5-19(6-4-18)28(35)36)27(34)29(11-12-31)9-2-10-29/h3-8,13-16H,2,9-11H2,1H3,(H,32,33)(H,35,36)
InChIKeyHDFOKXQRXYATJS-UHFFFAOYSA-N
MW478.53 g/mol
LogP6.65
Rot. Bonds5

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

4-[6-[1-(cyanomethyl)cyclobutyl]-5-(4-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid (PubChem CID 155285189) has the molecular formula C29H23FN4O2 and a molecular weight of 478.53 g/mol. Its IUPAC name is 4-[6-[1-(cyanomethyl)cyclobutyl]-5-(4-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid.

Molecular Properties

Compound Name4-[6-[1-(cyanomethyl)cyclobutyl]-5-(4-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
PubChem CID155285189
Molecular FormulaC29H23FN4O2
Molecular Weight478.53 g/mol
Exact Mass478.18
IUPAC Name4-[6-[1-(cyanomethyl)cyclobutyl]-5-(4-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
SMILESCc1cc(-n2c(C3(CC#N)CCC3)c(-c3ccc(C(=O)O)cc3)c3cc4[nH]ncc4cc32)ccc1F
InChIInChI=1S/C29H23FN4O2/c1-17-13-21(7-8-23(17)30)34-25-14-20-16-32-33-24(20)15-22(25)26(18-3-5-19(6-4-18)28(35)36)27(34)29(11-12-31)9-2-10-29/h3-8,13-16H,2,9-11H2,1H3,(H,32,33)(H,35,36)
InChIKeyHDFOKXQRXYATJS-UHFFFAOYSA-N
XLogP6.65
TPSA94.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.53
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[6-[1-(cyanomethyl)cyclobutyl]-5-(4-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[6-[1-(cyanomethyl)cyclobutyl]-5-(4-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
The IUPAC name of 4-[6-[1-(cyanomethyl)cyclobutyl]-5-(4-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid (CID 155285189) is 4-[6-[1-(cyanomethyl)cyclobutyl]-5-(4-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid.
What is the SMILES notation for 4-[6-[1-(cyanomethyl)cyclobutyl]-5-(4-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
The canonical SMILES for 4-[6-[1-(cyanomethyl)cyclobutyl]-5-(4-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid is Cc1cc(-n2c(C3(CC#N)CCC3)c(-c3ccc(C(=O)O)cc3)c3cc4[nH]ncc4cc32)ccc1F.
What is the InChIKey of 4-[6-[1-(cyanomethyl)cyclobutyl]-5-(4-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
The InChIKey is HDFOKXQRXYATJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23FN4O2/c1-17-13-21(7-8-23(17)30)34-25-14-20-16-32-33-24(20)15-22(25)26(18-3-5-19(6-4-18)28(35)36)27(34)29(11-12-31)9-2-10-29/h3-8,13-16H,2,9-11H2,1H3,(H,32,33)(H,35,36).
What are the key properties of 4-[6-[1-(cyanomethyl)cyclobutyl]-5-(4-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
4-[6-[1-(cyanomethyl)cyclobutyl]-5-(4-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid has a molecular weight of 478.53 g/mol, XLogP of 6.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[1-(cyanomethyl)cyclobutyl]-5-(4-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid is sourced from PubChem (CID 155285189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).