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

C27H19FN4O3 — CID 155317899

IUPAC4-[6-[3-(cyanomethyl)oxetan-3-yl]-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
SMILESN#CCC1(c2c(-c3ccc(C(=O)O)cc3)c3cc4[nH]ncc4cc3n2-c2ccc(F)cc2)COC1
InChIInChI=1S/C27H19FN4O3/c28-19-5-7-20(8-6-19)32-23-11-18-13-30-31-22(18)12-21(23)24(16-1-3-17(4-2-16)26(33)34)25(32)27(9-10-29)14-35-15-27/h1-8,11-13H,9,14-15H2,(H,30,31)(H,33,34)
InChIKeyHCBLPFJWSWRCKD-UHFFFAOYSA-N
MW466.47 g/mol
LogP5.19
Rot. Bonds5

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

4-[6-[3-(cyanomethyl)oxetan-3-yl]-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid (PubChem CID 155317899) has the molecular formula C27H19FN4O3 and a molecular weight of 466.47 g/mol. Its IUPAC name is 4-[6-[3-(cyanomethyl)oxetan-3-yl]-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid.

Molecular Properties

Compound Name4-[6-[3-(cyanomethyl)oxetan-3-yl]-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
PubChem CID155317899
Molecular FormulaC27H19FN4O3
Molecular Weight466.47 g/mol
Exact Mass466.14
IUPAC Name4-[6-[3-(cyanomethyl)oxetan-3-yl]-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
SMILESN#CCC1(c2c(-c3ccc(C(=O)O)cc3)c3cc4[nH]ncc4cc3n2-c2ccc(F)cc2)COC1
InChIInChI=1S/C27H19FN4O3/c28-19-5-7-20(8-6-19)32-23-11-18-13-30-31-22(18)12-21(23)24(16-1-3-17(4-2-16)26(33)34)25(32)27(9-10-29)14-35-15-27/h1-8,11-13H,9,14-15H2,(H,30,31)(H,33,34)
InChIKeyHCBLPFJWSWRCKD-UHFFFAOYSA-N
XLogP5.19
TPSA103.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.47
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[3-(cyanomethyl)oxetan-3-yl]-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
The IUPAC name of 4-[6-[3-(cyanomethyl)oxetan-3-yl]-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid (CID 155317899) is 4-[6-[3-(cyanomethyl)oxetan-3-yl]-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid.
What is the SMILES notation for 4-[6-[3-(cyanomethyl)oxetan-3-yl]-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
The canonical SMILES for 4-[6-[3-(cyanomethyl)oxetan-3-yl]-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid is N#CCC1(c2c(-c3ccc(C(=O)O)cc3)c3cc4[nH]ncc4cc3n2-c2ccc(F)cc2)COC1.
What is the InChIKey of 4-[6-[3-(cyanomethyl)oxetan-3-yl]-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
The InChIKey is HCBLPFJWSWRCKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19FN4O3/c28-19-5-7-20(8-6-19)32-23-11-18-13-30-31-22(18)12-21(23)24(16-1-3-17(4-2-16)26(33)34)25(32)27(9-10-29)14-35-15-27/h1-8,11-13H,9,14-15H2,(H,30,31)(H,33,34).
What are the key properties of 4-[6-[3-(cyanomethyl)oxetan-3-yl]-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
4-[6-[3-(cyanomethyl)oxetan-3-yl]-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid has a molecular weight of 466.47 g/mol, XLogP of 5.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[3-(cyanomethyl)oxetan-3-yl]-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid is sourced from PubChem (CID 155317899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).