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

C78H64F3N9O8 — CID 157406910

IUPAC4-[5-(4-fluoro-3-methylphenyl)-6-(methoxymethyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;3-[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(3-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
SMILESCOCc1c(-c2ccc(C(=O)O)cc2)c2cc3[nH]ncc3cc2n1-c1ccc(F)c(C)c1.Cc1cc(-n2c(C(C)C)c(-c3cccc(C(=O)O)c3)c3cc4[nH]ncc4cc32)ccc1F.O=C(O)c1ccc(-c2c(C3CCOCC3)n(-c3cccc(F)c3)c3cc4cn[nH]c4cc23)cc1
InChIInChI=1S/C27H22FN3O3.C26H22FN3O2.C25H20FN3O3/c28-20-2-1-3-21(13-20)31-24-12-19-15-29-30-23(19)14-22(24)25(26(31)17-8-10-34-11-9-17)16-4-6-18(7-5-16)27(32)33;1-14(2)25-24(16-5-4-6-17(10-16)26(31)32)20-12-22-18(13-28-29-22)11-23(20)30(25)19-7-8-21(27)15(3)9-19;1-14-9-18(7-8-20(14)26)29-22-10-17-12-27-28-21(17)11-19(22)24(23(29)13-32-2)15-3-5-16(6-4-15)25(30)31/h1-7,12-15,17H,8-11H2,(H,29,30)(H,32,33);4-14H,1-3H3,(H,28,29)(H,31,32);3-12H,13H2,1-2H3,(H,27,28)(H,30,31)
InChIKeyBNVBREAWDYZOJA-UHFFFAOYSA-N
MW1312.42 g/mol
LogP17.81
Rot. Bonds13

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

4-[5-(4-fluoro-3-methylphenyl)-6-(methoxymethyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;3-[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(3-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid (PubChem CID 157406910) has the molecular formula C78H64F3N9O8 and a molecular weight of 1312.42 g/mol. Its IUPAC name is 4-[5-(4-fluoro-3-methylphenyl)-6-(methoxymethyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;3-[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(3-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(4-fluoro-3-methylphenyl)-6-(methoxymethyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;3-[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(3-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
PubChem CID157406910
Molecular FormulaC78H64F3N9O8
Molecular Weight1312.42 g/mol
Exact Mass1311.48
IUPAC Name4-[5-(4-fluoro-3-methylphenyl)-6-(methoxymethyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;3-[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(3-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
SMILESCOCc1c(-c2ccc(C(=O)O)cc2)c2cc3[nH]ncc3cc2n1-c1ccc(F)c(C)c1.Cc1cc(-n2c(C(C)C)c(-c3cccc(C(=O)O)c3)c3cc4[nH]ncc4cc32)ccc1F.O=C(O)c1ccc(-c2c(C3CCOCC3)n(-c3cccc(F)c3)c3cc4cn[nH]c4cc23)cc1
InChIInChI=1S/C27H22FN3O3.C26H22FN3O2.C25H20FN3O3/c28-20-2-1-3-21(13-20)31-24-12-19-15-29-30-23(19)14-22(24)25(26(31)17-8-10-34-11-9-17)16-4-6-18(7-5-16)27(32)33;1-14(2)25-24(16-5-4-6-17(10-16)26(31)32)20-12-22-18(13-28-29-22)11-23(20)30(25)19-7-8-21(27)15(3)9-19;1-14-9-18(7-8-20(14)26)29-22-10-17-12-27-28-21(17)11-19(22)24(23(29)13-32-2)15-3-5-16(6-4-15)25(30)31/h1-7,12-15,17H,8-11H2,(H,29,30)(H,32,33);4-14H,1-3H3,(H,28,29)(H,31,32);3-12H,13H2,1-2H3,(H,27,28)(H,30,31)
InChIKeyBNVBREAWDYZOJA-UHFFFAOYSA-N
XLogP17.81
TPSA231.19 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms98
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001312.42
LogP ≤ 517.81
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

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

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Related Compounds

methyl 4-[2-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]ethynyl]benzoate
CID 146486232
4-[2-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]ethynyl]benzoic acid
CID 146486299
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
methyl 3-fluoro-5-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoate
CID 155284980
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-[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
benzyl 4-[8-fluoro-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoate
CID 155285120
4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-methylbenzoic acid
CID 155285126

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-fluoro-3-methylphenyl)-6-(methoxymethyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;3-[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(3-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
The IUPAC name of 4-[5-(4-fluoro-3-methylphenyl)-6-(methoxymethyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;3-[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(3-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid (CID 157406910) is 4-[5-(4-fluoro-3-methylphenyl)-6-(methoxymethyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;3-[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(3-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid.
What is the SMILES notation for 4-[5-(4-fluoro-3-methylphenyl)-6-(methoxymethyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;3-[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(3-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
The canonical SMILES for 4-[5-(4-fluoro-3-methylphenyl)-6-(methoxymethyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;3-[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(3-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid is COCc1c(-c2ccc(C(=O)O)cc2)c2cc3[nH]ncc3cc2n1-c1ccc(F)c(C)c1.Cc1cc(-n2c(C(C)C)c(-c3cccc(C(=O)O)c3)c3cc4[nH]ncc4cc32)ccc1F.O=C(O)c1ccc(-c2c(C3CCOCC3)n(-c3cccc(F)c3)c3cc4cn[nH]c4cc23)cc1.
What is the InChIKey of 4-[5-(4-fluoro-3-methylphenyl)-6-(methoxymethyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;3-[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(3-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
The InChIKey is BNVBREAWDYZOJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN3O3.C26H22FN3O2.C25H20FN3O3/c28-20-2-1-3-21(13-20)31-24-12-19-15-29-30-23(19)14-22(24)25(26(31)17-8-10-34-11-9-17)16-4-6-18(7-5-16)27(32)33;1-14(2)25-24(16-5-4-6-17(10-16)26(31)32)20-12-22-18(13-28-29-22)11-23(20)30(25)19-7-8-21(27)15(3)9-19;1-14-9-18(7-8-20(14)26)29-22-10-17-12-27-28-21(17)11-19(22)24(23(29)13-32-2)15-3-5-16(6-4-15)25(30)31/h1-7,12-15,17H,8-11H2,(H,29,30)(H,32,33);4-14H,1-3H3,(H,28,29)(H,31,32);3-12H,13H2,1-2H3,(H,27,28)(H,30,31).
What are the key properties of 4-[5-(4-fluoro-3-methylphenyl)-6-(methoxymethyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;3-[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(3-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
4-[5-(4-fluoro-3-methylphenyl)-6-(methoxymethyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;3-[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(3-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid has a molecular weight of 1312.42 g/mol, XLogP of 17.81, 13 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-fluoro-3-methylphenyl)-6-(methoxymethyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;3-[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(3-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid is sourced from PubChem (CID 157406910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).