4-[5-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(4-methyloxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(3-methyloxetan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid

C79H64F3N9O9 — CID 158008644

IUPAC4-[5-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(4-methyloxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(3-methyloxetan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
SMILESCC(C)(O)c1c(-c2ccc(C(=O)O)cc2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1.CC1(c2c(-c3ccc(C(=O)O)cc3)c3cc4[nH]ncc4cc3n2-c2ccc(F)cc2)CCOCC1.CC1(c2c(-c3ccc(C(=O)O)cc3)c3cc4[nH]ncc4cc3n2-c2ccc(F)cc2)COC1
InChIInChI=1S/C28H24FN3O3.C26H20FN3O3.C25H20FN3O3/c1-28(10-12-35-13-11-28)26-25(17-2-4-18(5-3-17)27(33)34)22-15-23-19(16-30-31-23)14-24(22)32(26)21-8-6-20(29)7-9-21;1-26(13-33-14-26)24-23(15-2-4-16(5-3-15)25(31)32)20-11-21-17(12-28-29-21)10-22(20)30(24)19-8-6-18(27)7-9-19;1-25(2,32)23-22(14-3-5-15(6-4-14)24(30)31)19-12-20-16(13-27-28-20)11-21(19)29(23)18-9-7-17(26)8-10-18/h2-9,14-16H,10-13H2,1H3,(H,30,31)(H,33,34);2-12H,13-14H2,1H3,(H,28,29)(H,31,32);3-13,32H,1-2H3,(H,27,28)(H,30,31)
InChIKeyFEPOZECNDCUNQU-UHFFFAOYSA-N
MW1340.43 g/mol
LogP16.62
Rot. Bonds12

About 4-[5-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(4-methyloxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(3-methyloxetan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid

4-[5-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(4-methyloxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(3-methyloxetan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid (PubChem CID 158008644) has the molecular formula C79H64F3N9O9 and a molecular weight of 1340.43 g/mol. Its IUPAC name is 4-[5-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(4-methyloxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(3-methyloxetan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(4-methyloxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(3-methyloxetan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
PubChem CID158008644
Molecular FormulaC79H64F3N9O9
Molecular Weight1340.43 g/mol
Exact Mass1339.48
IUPAC Name4-[5-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(4-methyloxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(3-methyloxetan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
SMILESCC(C)(O)c1c(-c2ccc(C(=O)O)cc2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1.CC1(c2c(-c3ccc(C(=O)O)cc3)c3cc4[nH]ncc4cc3n2-c2ccc(F)cc2)CCOCC1.CC1(c2c(-c3ccc(C(=O)O)cc3)c3cc4[nH]ncc4cc3n2-c2ccc(F)cc2)COC1
InChIInChI=1S/C28H24FN3O3.C26H20FN3O3.C25H20FN3O3/c1-28(10-12-35-13-11-28)26-25(17-2-4-18(5-3-17)27(33)34)22-15-23-19(16-30-31-23)14-24(22)32(26)21-8-6-20(29)7-9-21;1-26(13-33-14-26)24-23(15-2-4-16(5-3-15)25(31)32)20-11-21-17(12-28-29-21)10-22(20)30(24)19-8-6-18(27)7-9-19;1-25(2,32)23-22(14-3-5-15(6-4-14)24(30)31)19-12-20-16(13-27-28-20)11-21(19)29(23)18-9-7-17(26)8-10-18/h2-9,14-16H,10-13H2,1H3,(H,30,31)(H,33,34);2-12H,13-14H2,1H3,(H,28,29)(H,31,32);3-13,32H,1-2H3,(H,27,28)(H,30,31)
InChIKeyFEPOZECNDCUNQU-UHFFFAOYSA-N
XLogP16.62
TPSA251.42 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms100
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001340.43
LogP ≤ 516.62
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Analyze 4-[5-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(4-methyloxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(3-methyloxetan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid with MolForge

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Related Compounds

4-[5-(4-fluorophenyl)-6-(2-hydroxy-1-methoxypropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
CID 155284964
4-[5-(4-fluorophenyl)-6-(oxan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
CID 155284967
4-[5-(4-fluorophenyl)-6-[1-(hydroxymethyl)cyclobutyl]-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
CID 155284988
4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
CID 155284999
4-[5-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
CID 155285027
4-[5-(4-fluorophenyl)-6-(4-methyloxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
CID 155285046
4-[5-(4-fluorophenyl)-6-(3-methyloxetan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
CID 155285051
4-[6-[1-(difluoromethoxy)-2-methylpropan-2-yl]-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
CID 155285063
4-[8-fluoro-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
CID 155285072
4-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
CID 155285077
4-[5-(4-fluorophenyl)-6-(1-hydroxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
CID 155285101
4-[6-(3-ethyloxetan-3-yl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-fluorobenzoic acid
CID 155285106

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(4-methyloxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(3-methyloxetan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
The IUPAC name of 4-[5-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(4-methyloxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(3-methyloxetan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid (CID 158008644) is 4-[5-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(4-methyloxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(3-methyloxetan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid.
What is the SMILES notation for 4-[5-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(4-methyloxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(3-methyloxetan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
The canonical SMILES for 4-[5-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(4-methyloxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(3-methyloxetan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid is CC(C)(O)c1c(-c2ccc(C(=O)O)cc2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1.CC1(c2c(-c3ccc(C(=O)O)cc3)c3cc4[nH]ncc4cc3n2-c2ccc(F)cc2)CCOCC1.CC1(c2c(-c3ccc(C(=O)O)cc3)c3cc4[nH]ncc4cc3n2-c2ccc(F)cc2)COC1.
What is the InChIKey of 4-[5-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(4-methyloxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(3-methyloxetan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
The InChIKey is FEPOZECNDCUNQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN3O3.C26H20FN3O3.C25H20FN3O3/c1-28(10-12-35-13-11-28)26-25(17-2-4-18(5-3-17)27(33)34)22-15-23-19(16-30-31-23)14-24(22)32(26)21-8-6-20(29)7-9-21;1-26(13-33-14-26)24-23(15-2-4-16(5-3-15)25(31)32)20-11-21-17(12-28-29-21)10-22(20)30(24)19-8-6-18(27)7-9-19;1-25(2,32)23-22(14-3-5-15(6-4-14)24(30)31)19-12-20-16(13-27-28-20)11-21(19)29(23)18-9-7-17(26)8-10-18/h2-9,14-16H,10-13H2,1H3,(H,30,31)(H,33,34);2-12H,13-14H2,1H3,(H,28,29)(H,31,32);3-13,32H,1-2H3,(H,27,28)(H,30,31).
What are the key properties of 4-[5-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(4-methyloxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(3-methyloxetan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
4-[5-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(4-methyloxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(3-methyloxetan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid has a molecular weight of 1340.43 g/mol, XLogP of 16.62, 12 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(4-methyloxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(3-methyloxetan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid is sourced from PubChem (CID 158008644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).