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

C28H20F2N4O2 — CID 155317900

IUPAC4-[6-[1-(cyanomethyl)cyclobutyl]-3-fluoro-5-(3-fluorophenyl)-2H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
SMILESN#CCC1(c2c(-c3ccc(C(=O)O)cc3)c3cc4n[nH]c(F)c4cc3n2-c2cccc(F)c2)CCC1
InChIInChI=1S/C28H20F2N4O2/c29-18-3-1-4-19(13-18)34-23-15-20-22(32-33-26(20)30)14-21(23)24(16-5-7-17(8-6-16)27(35)36)25(34)28(11-12-31)9-2-10-28/h1,3-8,13-15H,2,9-11H2,(H,32,33)(H,35,36)
InChIKeyIXLLONAVHIFICW-UHFFFAOYSA-N
MW482.49 g/mol
LogP6.49
Rot. Bonds5

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

4-[6-[1-(cyanomethyl)cyclobutyl]-3-fluoro-5-(3-fluorophenyl)-2H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid (PubChem CID 155317900) has the molecular formula C28H20F2N4O2 and a molecular weight of 482.49 g/mol. Its IUPAC name is 4-[6-[1-(cyanomethyl)cyclobutyl]-3-fluoro-5-(3-fluorophenyl)-2H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid.

Molecular Properties

Compound Name4-[6-[1-(cyanomethyl)cyclobutyl]-3-fluoro-5-(3-fluorophenyl)-2H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
PubChem CID155317900
Molecular FormulaC28H20F2N4O2
Molecular Weight482.49 g/mol
Exact Mass482.16
IUPAC Name4-[6-[1-(cyanomethyl)cyclobutyl]-3-fluoro-5-(3-fluorophenyl)-2H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
SMILESN#CCC1(c2c(-c3ccc(C(=O)O)cc3)c3cc4n[nH]c(F)c4cc3n2-c2cccc(F)c2)CCC1
InChIInChI=1S/C28H20F2N4O2/c29-18-3-1-4-19(13-18)34-23-15-20-22(32-33-26(20)30)14-21(23)24(16-5-7-17(8-6-16)27(35)36)25(34)28(11-12-31)9-2-10-28/h1,3-8,13-15H,2,9-11H2,(H,32,33)(H,35,36)
InChIKeyIXLLONAVHIFICW-UHFFFAOYSA-N
XLogP6.49
TPSA94.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.49
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[1-(cyanomethyl)cyclobutyl]-3-fluoro-5-(3-fluorophenyl)-2H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
The IUPAC name of 4-[6-[1-(cyanomethyl)cyclobutyl]-3-fluoro-5-(3-fluorophenyl)-2H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid (CID 155317900) is 4-[6-[1-(cyanomethyl)cyclobutyl]-3-fluoro-5-(3-fluorophenyl)-2H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid.
What is the SMILES notation for 4-[6-[1-(cyanomethyl)cyclobutyl]-3-fluoro-5-(3-fluorophenyl)-2H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
The canonical SMILES for 4-[6-[1-(cyanomethyl)cyclobutyl]-3-fluoro-5-(3-fluorophenyl)-2H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid is N#CCC1(c2c(-c3ccc(C(=O)O)cc3)c3cc4n[nH]c(F)c4cc3n2-c2cccc(F)c2)CCC1.
What is the InChIKey of 4-[6-[1-(cyanomethyl)cyclobutyl]-3-fluoro-5-(3-fluorophenyl)-2H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
The InChIKey is IXLLONAVHIFICW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F2N4O2/c29-18-3-1-4-19(13-18)34-23-15-20-22(32-33-26(20)30)14-21(23)24(16-5-7-17(8-6-16)27(35)36)25(34)28(11-12-31)9-2-10-28/h1,3-8,13-15H,2,9-11H2,(H,32,33)(H,35,36).
What are the key properties of 4-[6-[1-(cyanomethyl)cyclobutyl]-3-fluoro-5-(3-fluorophenyl)-2H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
4-[6-[1-(cyanomethyl)cyclobutyl]-3-fluoro-5-(3-fluorophenyl)-2H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid has a molecular weight of 482.49 g/mol, XLogP of 6.49, 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]-3-fluoro-5-(3-fluorophenyl)-2H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid is sourced from PubChem (CID 155317900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).