4-[8-fluoro-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid

C27H21F2N3O3 — CID 155285072

IUPAC4-[8-fluoro-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4c(F)c23)cc1
InChIInChI=1S/C27H21F2N3O3/c28-19-5-7-20(8-6-19)32-21-13-18-14-30-31-25(18)24(29)23(21)22(26(32)16-9-11-35-12-10-16)15-1-3-17(4-2-15)27(33)34/h1-8,13-14,16H,9-12H2,(H,30,31)(H,33,34)
InChIKeySMUTTYSCBFOUDL-UHFFFAOYSA-N
MW473.48 g/mol
LogP6.04
Rot. Bonds4

About 4-[8-fluoro-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid

4-[8-fluoro-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid (PubChem CID 155285072) has the molecular formula C27H21F2N3O3 and a molecular weight of 473.48 g/mol. Its IUPAC name is 4-[8-fluoro-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid.

Molecular Properties

Compound Name4-[8-fluoro-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
PubChem CID155285072
Molecular FormulaC27H21F2N3O3
Molecular Weight473.48 g/mol
Exact Mass473.16
IUPAC Name4-[8-fluoro-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4c(F)c23)cc1
InChIInChI=1S/C27H21F2N3O3/c28-19-5-7-20(8-6-19)32-21-13-18-14-30-31-25(18)24(29)23(21)22(26(32)16-9-11-35-12-10-16)15-1-3-17(4-2-15)27(33)34/h1-8,13-14,16H,9-12H2,(H,30,31)(H,33,34)
InChIKeySMUTTYSCBFOUDL-UHFFFAOYSA-N
XLogP6.04
TPSA80.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.48
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[8-fluoro-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
The IUPAC name of 4-[8-fluoro-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid (CID 155285072) is 4-[8-fluoro-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid.
What is the SMILES notation for 4-[8-fluoro-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
The canonical SMILES for 4-[8-fluoro-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid is O=C(O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4c(F)c23)cc1.
What is the InChIKey of 4-[8-fluoro-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
The InChIKey is SMUTTYSCBFOUDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F2N3O3/c28-19-5-7-20(8-6-19)32-21-13-18-14-30-31-25(18)24(29)23(21)22(26(32)16-9-11-35-12-10-16)15-1-3-17(4-2-15)27(33)34/h1-8,13-14,16H,9-12H2,(H,30,31)(H,33,34).
What are the key properties of 4-[8-fluoro-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
4-[8-fluoro-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid has a molecular weight of 473.48 g/mol, XLogP of 6.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-fluoro-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid is sourced from PubChem (CID 155285072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).