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

C27H21F2N3O3 — CID 155285106

IUPAC4-[6-(3-ethyloxetan-3-yl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-fluorobenzoic acid
SMILESCCC1(c2c(-c3ccc(C(=O)O)cc3F)c3cc4[nH]ncc4cc3n2-c2ccc(F)cc2)COC1
InChIInChI=1S/C27H21F2N3O3/c1-2-27(13-35-14-27)25-24(19-8-3-15(26(33)34)9-21(19)29)20-11-22-16(12-30-31-22)10-23(20)32(25)18-6-4-17(28)5-7-18/h3-12H,2,13-14H2,1H3,(H,30,31)(H,33,34)
InChIKeyZIZWGMPQLOQTJQ-UHFFFAOYSA-N
MW473.48 g/mol
LogP5.83
Rot. Bonds5

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

4-[6-(3-ethyloxetan-3-yl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-fluorobenzoic acid (PubChem CID 155285106) has the molecular formula C27H21F2N3O3 and a molecular weight of 473.48 g/mol. Its IUPAC name is 4-[6-(3-ethyloxetan-3-yl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[6-(3-ethyloxetan-3-yl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-fluorobenzoic acid
PubChem CID155285106
Molecular FormulaC27H21F2N3O3
Molecular Weight473.48 g/mol
Exact Mass473.16
IUPAC Name4-[6-(3-ethyloxetan-3-yl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-fluorobenzoic acid
SMILESCCC1(c2c(-c3ccc(C(=O)O)cc3F)c3cc4[nH]ncc4cc3n2-c2ccc(F)cc2)COC1
InChIInChI=1S/C27H21F2N3O3/c1-2-27(13-35-14-27)25-24(19-8-3-15(26(33)34)9-21(19)29)20-11-22-16(12-30-31-22)10-23(20)32(25)18-6-4-17(28)5-7-18/h3-12H,2,13-14H2,1H3,(H,30,31)(H,33,34)
InChIKeyZIZWGMPQLOQTJQ-UHFFFAOYSA-N
XLogP5.83
TPSA80.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.48
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(3-ethyloxetan-3-yl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-fluorobenzoic acid?
The IUPAC name of 4-[6-(3-ethyloxetan-3-yl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-fluorobenzoic acid (CID 155285106) is 4-[6-(3-ethyloxetan-3-yl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[6-(3-ethyloxetan-3-yl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[6-(3-ethyloxetan-3-yl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-fluorobenzoic acid is CCC1(c2c(-c3ccc(C(=O)O)cc3F)c3cc4[nH]ncc4cc3n2-c2ccc(F)cc2)COC1.
What is the InChIKey of 4-[6-(3-ethyloxetan-3-yl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-fluorobenzoic acid?
The InChIKey is ZIZWGMPQLOQTJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F2N3O3/c1-2-27(13-35-14-27)25-24(19-8-3-15(26(33)34)9-21(19)29)20-11-22-16(12-30-31-22)10-23(20)32(25)18-6-4-17(28)5-7-18/h3-12H,2,13-14H2,1H3,(H,30,31)(H,33,34).
What are the key properties of 4-[6-(3-ethyloxetan-3-yl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-fluorobenzoic acid?
4-[6-(3-ethyloxetan-3-yl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-fluorobenzoic acid has a molecular weight of 473.48 g/mol, XLogP of 5.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(3-ethyloxetan-3-yl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-fluorobenzoic acid is sourced from PubChem (CID 155285106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).