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

C76H62F3N9O7 — CID 159015435

IUPAC3-fluoro-5-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;2-[4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]phenoxy]acetic acid;4-(5-phenyl-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl)benzoic acid
SMILESCC(C)c1c(-c2cc(F)cc(C(=O)O)c2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1.CC(C)c1c(-c2ccc(C(=O)O)cc2)c2cc3[nH]ncc3cc2n1-c1ccccc1.CC(C)c1c(-c2ccc(OCC(=O)O)cc2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1
InChIInChI=1S/C26H22FN3O3.C25H19F2N3O2.C25H21N3O2/c1-15(2)26-25(16-3-9-20(10-4-16)33-14-24(31)32)21-12-22-17(13-28-29-22)11-23(21)30(26)19-7-5-18(27)6-8-19;1-13(2)24-23(14-7-15(25(31)32)9-18(27)8-14)20-11-21-16(12-28-29-21)10-22(20)30(24)19-5-3-17(26)4-6-19;1-15(2)24-23(16-8-10-17(11-9-16)25(29)30)20-13-21-18(14-26-27-21)12-22(20)28(24)19-6-4-3-5-7-19/h3-13,15H,14H2,1-2H3,(H,28,29)(H,31,32);3-13H,1-2H3,(H,28,29)(H,31,32);3-15H,1-2H3,(H,26,27)(H,29,30)
InChIKeyJTAJYTZTHXYLQM-UHFFFAOYSA-N
MW1270.38 g/mol
LogP18.17
Rot. Bonds14

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

3-fluoro-5-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;2-[4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]phenoxy]acetic acid;4-(5-phenyl-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl)benzoic acid (PubChem CID 159015435) has the molecular formula C76H62F3N9O7 and a molecular weight of 1270.38 g/mol. Its IUPAC name is 3-fluoro-5-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;2-[4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]phenoxy]acetic acid;4-(5-phenyl-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl)benzoic acid.

Molecular Properties

Compound Name3-fluoro-5-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;2-[4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]phenoxy]acetic acid;4-(5-phenyl-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl)benzoic acid
PubChem CID159015435
Molecular FormulaC76H62F3N9O7
Molecular Weight1270.38 g/mol
Exact Mass1269.47
IUPAC Name3-fluoro-5-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;2-[4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]phenoxy]acetic acid;4-(5-phenyl-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl)benzoic acid
SMILESCC(C)c1c(-c2cc(F)cc(C(=O)O)c2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1.CC(C)c1c(-c2ccc(C(=O)O)cc2)c2cc3[nH]ncc3cc2n1-c1ccccc1.CC(C)c1c(-c2ccc(OCC(=O)O)cc2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1
InChIInChI=1S/C26H22FN3O3.C25H19F2N3O2.C25H21N3O2/c1-15(2)26-25(16-3-9-20(10-4-16)33-14-24(31)32)21-12-22-17(13-28-29-22)11-23(21)30(26)19-7-5-18(27)6-8-19;1-13(2)24-23(14-7-15(25(31)32)9-18(27)8-14)20-11-21-16(12-28-29-21)10-22(20)30(24)19-5-3-17(26)4-6-19;1-15(2)24-23(16-8-10-17(11-9-16)25(29)30)20-13-21-18(14-26-27-21)12-22(20)28(24)19-6-4-3-5-7-19/h3-13,15H,14H2,1-2H3,(H,28,29)(H,31,32);3-13H,1-2H3,(H,28,29)(H,31,32);3-15H,1-2H3,(H,26,27)(H,29,30)
InChIKeyJTAJYTZTHXYLQM-UHFFFAOYSA-N
XLogP18.17
TPSA221.96 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001270.38
LogP ≤ 518.17
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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

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Related Compounds

2-[4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]phenoxy]acetic acid
CID 155285071
4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-3-(oxetan-3-yloxy)benzoic acid
CID 155285185
4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-3-(2-methoxyethoxy)benzoic acid
CID 155318006
3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-5-propan-2-yloxybenzoic acid
CID 155318023
5-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methoxybenzoic acid
CID 155318069
5-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methoxy-3-methylbenzoic acid
CID 155318073
4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-3-(oxolan-3-yloxy)benzoic acid
CID 155318078
4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-3-(2-hydroxyethoxy)benzoic acid
CID 155318236
1-[4-[1-(4-Methoxyphenyl)pyrazol-3-yl]phenyl]ethenol;4-[1-(1-methylindol-5-yl)pyrazol-3-yl]benzoic acid;3-[1-(4-phenylmethoxyphenyl)pyrazol-3-yl]benzoic acid;3-[1-(4-prop-1-en-2-ylphenyl)pyrazol-3-yl]benzoic acid;4-[1-(4-prop-1-en-2-ylphenyl)pyrazol-3-yl]benzoic acid;1-[4-[1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]phenyl]ethenol
CID 160073359
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
1-[4-[1-(4-Methoxyphenyl)pyrazol-3-yl]phenyl]ethanone;4-[1-(1-methylindol-5-yl)pyrazol-3-yl]benzoic acid;3-[1-(4-phenylmethoxyphenyl)pyrazol-3-yl]benzoic acid;3-[1-(4-prop-1-en-2-ylphenyl)pyrazol-3-yl]benzoic acid;4-[1-(4-prop-1-en-2-ylphenyl)pyrazol-3-yl]benzoic acid;1-[4-[1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]phenyl]ethanone
CID 161330135
4-[5-(2-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;5-fluoro-28-propan-2-yl-8,11-dioxa-1,22,23-triazahexacyclo[16.9.1.02,7.012,17.019,27.021,25]octacosa-2(7),3,5,12(17),13,15,18(28),19(27),20,23,25-undecaene-14-carboxylic acid;2,2,2-trifluoro-1-[4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]ethanol
CID 161992240

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;2-[4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]phenoxy]acetic acid;4-(5-phenyl-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl)benzoic acid?
The IUPAC name of 3-fluoro-5-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;2-[4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]phenoxy]acetic acid;4-(5-phenyl-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl)benzoic acid (CID 159015435) is 3-fluoro-5-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;2-[4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]phenoxy]acetic acid;4-(5-phenyl-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl)benzoic acid.
What is the SMILES notation for 3-fluoro-5-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;2-[4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]phenoxy]acetic acid;4-(5-phenyl-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl)benzoic acid?
The canonical SMILES for 3-fluoro-5-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;2-[4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]phenoxy]acetic acid;4-(5-phenyl-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl)benzoic acid is CC(C)c1c(-c2cc(F)cc(C(=O)O)c2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1.CC(C)c1c(-c2ccc(C(=O)O)cc2)c2cc3[nH]ncc3cc2n1-c1ccccc1.CC(C)c1c(-c2ccc(OCC(=O)O)cc2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1.
What is the InChIKey of 3-fluoro-5-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;2-[4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]phenoxy]acetic acid;4-(5-phenyl-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl)benzoic acid?
The InChIKey is JTAJYTZTHXYLQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN3O3.C25H19F2N3O2.C25H21N3O2/c1-15(2)26-25(16-3-9-20(10-4-16)33-14-24(31)32)21-12-22-17(13-28-29-22)11-23(21)30(26)19-7-5-18(27)6-8-19;1-13(2)24-23(14-7-15(25(31)32)9-18(27)8-14)20-11-21-16(12-28-29-21)10-22(20)30(24)19-5-3-17(26)4-6-19;1-15(2)24-23(16-8-10-17(11-9-16)25(29)30)20-13-21-18(14-26-27-21)12-22(20)28(24)19-6-4-3-5-7-19/h3-13,15H,14H2,1-2H3,(H,28,29)(H,31,32);3-13H,1-2H3,(H,28,29)(H,31,32);3-15H,1-2H3,(H,26,27)(H,29,30).
What are the key properties of 3-fluoro-5-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;2-[4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]phenoxy]acetic acid;4-(5-phenyl-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl)benzoic acid?
3-fluoro-5-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;2-[4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]phenoxy]acetic acid;4-(5-phenyl-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl)benzoic acid has a molecular weight of 1270.38 g/mol, XLogP of 18.17, 14 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;2-[4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]phenoxy]acetic acid;4-(5-phenyl-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl)benzoic acid is sourced from PubChem (CID 159015435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).