2-fluoro-4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-6-methylbenzoic acid;2-[3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-4-methylphenyl]acetic acid;5-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-2-(trifluoromethyl)benzoic acid

C79H64F7N9O6 — CID 161149682

IUPAC2-fluoro-4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-6-methylbenzoic acid;2-[3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-4-methylphenyl]acetic acid;5-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-2-(trifluoromethyl)benzoic acid
SMILESCC(C)c1c(-c2ccc(C(F)(F)F)c(C(=O)O)c2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1.Cc1cc(-c2c(C(C)C)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)cc(F)c1C(=O)O.Cc1ccc(CC(=O)O)cc1-c1c(C(C)C)n(-c2ccc(F)cc2)c2cc3cn[nH]c3cc12
InChIInChI=1S/C27H24FN3O2.C26H19F4N3O2.C26H21F2N3O2/c1-15(2)27-26(21-10-17(11-25(32)33)5-4-16(21)3)22-13-23-18(14-29-30-23)12-24(22)31(27)20-8-6-19(28)7-9-20;1-13(2)24-23(14-3-8-20(26(28,29)30)18(9-14)25(34)35)19-11-21-15(12-31-32-21)10-22(19)33(24)17-6-4-16(27)5-7-17;1-13(2)25-24(15-8-14(3)23(26(32)33)20(28)9-15)19-11-21-16(12-29-30-21)10-22(19)31(25)18-6-4-17(27)5-7-18/h4-10,12-15H,11H2,1-3H3,(H,29,30)(H,32,33);3-13H,1-2H3,(H,31,32)(H,34,35);4-13H,1-3H3,(H,29,30)(H,32,33)
InChIKeyUOMXGBGTGHKCCW-UHFFFAOYSA-N
MW1368.42 g/mol
LogP20.11
Rot. Bonds13

About 2-fluoro-4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-6-methylbenzoic acid;2-[3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-4-methylphenyl]acetic acid;5-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-2-(trifluoromethyl)benzoic acid

2-fluoro-4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-6-methylbenzoic acid;2-[3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-4-methylphenyl]acetic acid;5-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-2-(trifluoromethyl)benzoic acid (PubChem CID 161149682) has the molecular formula C79H64F7N9O6 and a molecular weight of 1368.42 g/mol. Its IUPAC name is 2-fluoro-4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-6-methylbenzoic acid;2-[3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-4-methylphenyl]acetic acid;5-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-2-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-6-methylbenzoic acid;2-[3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-4-methylphenyl]acetic acid;5-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-2-(trifluoromethyl)benzoic acid
PubChem CID161149682
Molecular FormulaC79H64F7N9O6
Molecular Weight1368.42 g/mol
Exact Mass1367.49
IUPAC Name2-fluoro-4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-6-methylbenzoic acid;2-[3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-4-methylphenyl]acetic acid;5-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-2-(trifluoromethyl)benzoic acid
SMILESCC(C)c1c(-c2ccc(C(F)(F)F)c(C(=O)O)c2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1.Cc1cc(-c2c(C(C)C)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)cc(F)c1C(=O)O.Cc1ccc(CC(=O)O)cc1-c1c(C(C)C)n(-c2ccc(F)cc2)c2cc3cn[nH]c3cc12
InChIInChI=1S/C27H24FN3O2.C26H19F4N3O2.C26H21F2N3O2/c1-15(2)27-26(21-10-17(11-25(32)33)5-4-16(21)3)22-13-23-18(14-29-30-23)12-24(22)31(27)20-8-6-19(28)7-9-20;1-13(2)24-23(14-3-8-20(26(28,29)30)18(9-14)25(34)35)19-11-21-15(12-31-32-21)10-22(19)33(24)17-6-4-16(27)5-7-17;1-13(2)25-24(15-8-14(3)23(26(32)33)20(28)9-15)19-11-21-16(12-29-30-21)10-22(19)31(25)18-6-4-17(27)5-7-18/h4-10,12-15H,11H2,1-3H3,(H,29,30)(H,32,33);3-13H,1-2H3,(H,31,32)(H,34,35);4-13H,1-3H3,(H,29,30)(H,32,33)
InChIKeyUOMXGBGTGHKCCW-UHFFFAOYSA-N
XLogP20.11
TPSA212.73 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001368.42
LogP ≤ 520.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze 2-fluoro-4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-6-methylbenzoic acid;2-[3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-4-methylphenyl]acetic acid;5-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-2-(trifluoromethyl)benzoic acid with MolForge

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Related Compounds

3-fluoro-5-[[6-(2-methyl-1H-indazol-6-yl)indol-1-yl]methyl]benzoic acid
CID 146000638
4-[2-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]ethynyl]benzoic acid
CID 146486299
4-[3-[6-fluoro-1-[4-[3-[9-(hydroxymethyl)carbazol-3-yl]triazol-4-yl]phenyl]-9H-carbazol-3-yl]triazol-4-yl]benzoic acid
CID 155020711
4-[5-(4-fluorophenyl)-6-(oxan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
CID 155284967
methyl 3-fluoro-5-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoate
CID 155284980
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
3-fluoro-5-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
CID 155285003
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

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-6-methylbenzoic acid;2-[3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-4-methylphenyl]acetic acid;5-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-2-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-fluoro-4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-6-methylbenzoic acid;2-[3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-4-methylphenyl]acetic acid;5-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-2-(trifluoromethyl)benzoic acid (CID 161149682) is 2-fluoro-4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-6-methylbenzoic acid;2-[3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-4-methylphenyl]acetic acid;5-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-2-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-fluoro-4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-6-methylbenzoic acid;2-[3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-4-methylphenyl]acetic acid;5-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-2-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-fluoro-4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-6-methylbenzoic acid;2-[3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-4-methylphenyl]acetic acid;5-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-2-(trifluoromethyl)benzoic acid is CC(C)c1c(-c2ccc(C(F)(F)F)c(C(=O)O)c2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1.Cc1cc(-c2c(C(C)C)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)cc(F)c1C(=O)O.Cc1ccc(CC(=O)O)cc1-c1c(C(C)C)n(-c2ccc(F)cc2)c2cc3cn[nH]c3cc12.
What is the InChIKey of 2-fluoro-4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-6-methylbenzoic acid;2-[3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-4-methylphenyl]acetic acid;5-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-2-(trifluoromethyl)benzoic acid?
The InChIKey is UOMXGBGTGHKCCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN3O2.C26H19F4N3O2.C26H21F2N3O2/c1-15(2)27-26(21-10-17(11-25(32)33)5-4-16(21)3)22-13-23-18(14-29-30-23)12-24(22)31(27)20-8-6-19(28)7-9-20;1-13(2)24-23(14-3-8-20(26(28,29)30)18(9-14)25(34)35)19-11-21-15(12-31-32-21)10-22(19)33(24)17-6-4-16(27)5-7-17;1-13(2)25-24(15-8-14(3)23(26(32)33)20(28)9-15)19-11-21-16(12-29-30-21)10-22(19)31(25)18-6-4-17(27)5-7-18/h4-10,12-15H,11H2,1-3H3,(H,29,30)(H,32,33);3-13H,1-2H3,(H,31,32)(H,34,35);4-13H,1-3H3,(H,29,30)(H,32,33).
What are the key properties of 2-fluoro-4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-6-methylbenzoic acid;2-[3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-4-methylphenyl]acetic acid;5-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-2-(trifluoromethyl)benzoic acid?
2-fluoro-4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-6-methylbenzoic acid;2-[3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-4-methylphenyl]acetic acid;5-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-2-(trifluoromethyl)benzoic acid has a molecular weight of 1368.42 g/mol, XLogP of 20.11, 13 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-6-methylbenzoic acid;2-[3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-4-methylphenyl]acetic acid;5-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 161149682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).