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

C78H65F4N9O8 — CID 159348352

IUPAC2-fluoro-4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-3-methoxybenzoic acid;5-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methoxybenzoic acid;3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-4-methylbenzoic acid
SMILESCOc1c(-c2c(C(C)C)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)ccc(C(=O)O)c1F.COc1ccc(-c2c(C(C)C)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)cc1C(=O)O.Cc1ccc(C(=O)O)cc1-c1c(C(C)C)n(-c2ccc(F)cc2)c2cc3cn[nH]c3cc12
InChIInChI=1S/C26H21F2N3O3.C26H22FN3O3.C26H22FN3O2/c1-13(2)24-22(17-8-9-18(26(32)33)23(28)25(17)34-3)19-11-20-14(12-29-30-20)10-21(19)31(24)16-6-4-15(27)5-7-16;1-14(2)25-24(15-4-9-23(33-3)20(10-15)26(31)32)19-12-21-16(13-28-29-21)11-22(19)30(25)18-7-5-17(27)6-8-18;1-14(2)25-24(20-10-16(26(31)32)5-4-15(20)3)21-12-22-17(13-28-29-22)11-23(21)30(25)19-8-6-18(27)7-9-19/h4-13H,1-3H3,(H,29,30)(H,32,33);4-14H,1-3H3,(H,28,29)(H,31,32);4-14H,1-3H3,(H,28,29)(H,31,32)
InChIKeyLGZYYGANOVKUEA-UHFFFAOYSA-N
MW1332.42 g/mol
LogP18.87
Rot. Bonds14

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

2-fluoro-4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-3-methoxybenzoic acid;5-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methoxybenzoic acid;3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-4-methylbenzoic acid (PubChem CID 159348352) has the molecular formula C78H65F4N9O8 and a molecular weight of 1332.42 g/mol. Its IUPAC name is 2-fluoro-4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-3-methoxybenzoic acid;5-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methoxybenzoic acid;3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-4-methylbenzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-3-methoxybenzoic acid;5-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methoxybenzoic acid;3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-4-methylbenzoic acid
PubChem CID159348352
Molecular FormulaC78H65F4N9O8
Molecular Weight1332.42 g/mol
Exact Mass1331.49
IUPAC Name2-fluoro-4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-3-methoxybenzoic acid;5-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methoxybenzoic acid;3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-4-methylbenzoic acid
SMILESCOc1c(-c2c(C(C)C)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)ccc(C(=O)O)c1F.COc1ccc(-c2c(C(C)C)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)cc1C(=O)O.Cc1ccc(C(=O)O)cc1-c1c(C(C)C)n(-c2ccc(F)cc2)c2cc3cn[nH]c3cc12
InChIInChI=1S/C26H21F2N3O3.C26H22FN3O3.C26H22FN3O2/c1-13(2)24-22(17-8-9-18(26(32)33)23(28)25(17)34-3)19-11-20-14(12-29-30-20)10-21(19)31(24)16-6-4-15(27)5-7-16;1-14(2)25-24(15-4-9-23(33-3)20(10-15)26(31)32)19-12-21-16(13-28-29-21)11-22(19)30(25)18-7-5-17(27)6-8-18;1-14(2)25-24(20-10-16(26(31)32)5-4-15(20)3)21-12-22-17(13-28-29-22)11-23(21)30(25)19-8-6-18(27)7-9-19/h4-13H,1-3H3,(H,29,30)(H,32,33);4-14H,1-3H3,(H,28,29)(H,31,32);4-14H,1-3H3,(H,28,29)(H,31,32)
InChIKeyLGZYYGANOVKUEA-UHFFFAOYSA-N
XLogP18.87
TPSA231.19 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms99
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001332.42
LogP ≤ 518.87
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

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

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Related Compounds

4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-3-methoxybenzoic acid
CID 155285025
4-[5-(3,4-difluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3,5-dimethoxybenzoic acid
CID 155285084
4-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methoxybenzoic acid
CID 155285138
4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-3-(oxetan-3-yloxy)benzoic acid
CID 155285185
3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methoxybenzoic acid
CID 155317799
4-[5-(3-fluorophenyl)-6-methyl-1H-pyrrolo[2,3-f]indazol-7-yl]-3-methoxybenzoic acid
CID 155317941
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
2-[3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-4-methoxyphenyl]acetic acid
CID 155318033
5-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methoxybenzoic acid
CID 155318069
4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methoxybenzoic acid
CID 155318072
5-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methoxy-3-methylbenzoic acid
CID 155318073

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]-3-methoxybenzoic acid;5-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methoxybenzoic acid;3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-4-methylbenzoic acid?
The IUPAC name of 2-fluoro-4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-3-methoxybenzoic acid;5-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methoxybenzoic acid;3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-4-methylbenzoic acid (CID 159348352) is 2-fluoro-4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-3-methoxybenzoic acid;5-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methoxybenzoic acid;3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-4-methylbenzoic 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]-3-methoxybenzoic acid;5-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methoxybenzoic acid;3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-4-methylbenzoic acid?
The canonical SMILES for 2-fluoro-4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-3-methoxybenzoic acid;5-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methoxybenzoic acid;3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-4-methylbenzoic acid is COc1c(-c2c(C(C)C)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)ccc(C(=O)O)c1F.COc1ccc(-c2c(C(C)C)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)cc1C(=O)O.Cc1ccc(C(=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]-3-methoxybenzoic acid;5-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methoxybenzoic acid;3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-4-methylbenzoic acid?
The InChIKey is LGZYYGANOVKUEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F2N3O3.C26H22FN3O3.C26H22FN3O2/c1-13(2)24-22(17-8-9-18(26(32)33)23(28)25(17)34-3)19-11-20-14(12-29-30-20)10-21(19)31(24)16-6-4-15(27)5-7-16;1-14(2)25-24(15-4-9-23(33-3)20(10-15)26(31)32)19-12-21-16(13-28-29-21)11-22(19)30(25)18-7-5-17(27)6-8-18;1-14(2)25-24(20-10-16(26(31)32)5-4-15(20)3)21-12-22-17(13-28-29-22)11-23(21)30(25)19-8-6-18(27)7-9-19/h4-13H,1-3H3,(H,29,30)(H,32,33);4-14H,1-3H3,(H,28,29)(H,31,32);4-14H,1-3H3,(H,28,29)(H,31,32).
What are the key properties of 2-fluoro-4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-3-methoxybenzoic acid;5-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methoxybenzoic acid;3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-4-methylbenzoic acid?
2-fluoro-4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-3-methoxybenzoic acid;5-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methoxybenzoic acid;3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-4-methylbenzoic acid has a molecular weight of 1332.42 g/mol, XLogP of 18.87, 14 rotatable bonds, 6 hydrogen bond donors, and 11 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]-3-methoxybenzoic acid;5-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methoxybenzoic acid;3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-4-methylbenzoic acid is sourced from PubChem (CID 159348352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).