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

C27H23F2N3O4 — CID 174232973

IUPAC4-[8-fluoro-5-(4-fluorophenyl)-6-(2-hydroxy-1-methoxybutan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
SMILESCCC(O)(COC)c1c(-c2ccc(C(=O)O)cc2)c2c(F)c3[nH]ncc3cc2n1-c1ccc(F)cc1
InChIInChI=1S/C27H23F2N3O4/c1-3-27(35,14-36-2)25-21(15-4-6-16(7-5-15)26(33)34)22-20(12-17-13-30-31-24(17)23(22)29)32(25)19-10-8-18(28)9-11-19/h4-13,35H,3,14H2,1-2H3,(H,30,31)(H,33,34)
InChIKeyVACNJKCFWABCSH-UHFFFAOYSA-N
MW491.49 g/mol
LogP5.39
Rot. Bonds7

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

4-[8-fluoro-5-(4-fluorophenyl)-6-(2-hydroxy-1-methoxybutan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid (PubChem CID 174232973) has the molecular formula C27H23F2N3O4 and a molecular weight of 491.49 g/mol. Its IUPAC name is 4-[8-fluoro-5-(4-fluorophenyl)-6-(2-hydroxy-1-methoxybutan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid.

Molecular Properties

Compound Name4-[8-fluoro-5-(4-fluorophenyl)-6-(2-hydroxy-1-methoxybutan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
PubChem CID174232973
Molecular FormulaC27H23F2N3O4
Molecular Weight491.49 g/mol
Exact Mass491.17
IUPAC Name4-[8-fluoro-5-(4-fluorophenyl)-6-(2-hydroxy-1-methoxybutan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
SMILESCCC(O)(COC)c1c(-c2ccc(C(=O)O)cc2)c2c(F)c3[nH]ncc3cc2n1-c1ccc(F)cc1
InChIInChI=1S/C27H23F2N3O4/c1-3-27(35,14-36-2)25-21(15-4-6-16(7-5-15)26(33)34)22-20(12-17-13-30-31-24(17)23(22)29)32(25)19-10-8-18(28)9-11-19/h4-13,35H,3,14H2,1-2H3,(H,30,31)(H,33,34)
InChIKeyVACNJKCFWABCSH-UHFFFAOYSA-N
XLogP5.39
TPSA100.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.49
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[8-fluoro-5-(4-fluorophenyl)-6-(2-hydroxy-1-methoxybutan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
The IUPAC name of 4-[8-fluoro-5-(4-fluorophenyl)-6-(2-hydroxy-1-methoxybutan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid (CID 174232973) is 4-[8-fluoro-5-(4-fluorophenyl)-6-(2-hydroxy-1-methoxybutan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid.
What is the SMILES notation for 4-[8-fluoro-5-(4-fluorophenyl)-6-(2-hydroxy-1-methoxybutan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
The canonical SMILES for 4-[8-fluoro-5-(4-fluorophenyl)-6-(2-hydroxy-1-methoxybutan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid is CCC(O)(COC)c1c(-c2ccc(C(=O)O)cc2)c2c(F)c3[nH]ncc3cc2n1-c1ccc(F)cc1.
What is the InChIKey of 4-[8-fluoro-5-(4-fluorophenyl)-6-(2-hydroxy-1-methoxybutan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
The InChIKey is VACNJKCFWABCSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F2N3O4/c1-3-27(35,14-36-2)25-21(15-4-6-16(7-5-15)26(33)34)22-20(12-17-13-30-31-24(17)23(22)29)32(25)19-10-8-18(28)9-11-19/h4-13,35H,3,14H2,1-2H3,(H,30,31)(H,33,34).
What are the key properties of 4-[8-fluoro-5-(4-fluorophenyl)-6-(2-hydroxy-1-methoxybutan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
4-[8-fluoro-5-(4-fluorophenyl)-6-(2-hydroxy-1-methoxybutan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid has a molecular weight of 491.49 g/mol, XLogP of 5.39, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-fluoro-5-(4-fluorophenyl)-6-(2-hydroxy-1-methoxybutan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid is sourced from PubChem (CID 174232973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).