7-(3,5-dimethoxyphenyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole;4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;1-[4-[5-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-pyridinyl]piperazin-1-yl]ethanone

C86H79F3N12O8 — CID 159182272

IUPAC7-(3,5-dimethoxyphenyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole;4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;1-[4-[5-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-pyridinyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(-c3c(C4CCOCC4)n(-c4ccc(F)cc4)c4cc5cn[nH]c5cc34)cn2)CC1.COc1cc(OC)cc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)c1.O=C(O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)cc1
InChIInChI=1S/C31H31FN6O2.C28H26FN3O3.C27H22FN3O3/c1-20(39)36-10-12-37(13-11-36)29-7-2-22(18-33-29)30-26-17-27-23(19-34-35-27)16-28(26)38(25-5-3-24(32)4-6-25)31(30)21-8-14-40-15-9-21;1-33-22-11-18(12-23(14-22)34-2)27-24-15-25-19(16-30-31-25)13-26(24)32(21-5-3-20(29)4-6-21)28(27)17-7-9-35-10-8-17;28-20-5-7-21(8-6-20)31-24-13-19-15-29-30-23(19)14-22(24)25(26(31)17-9-11-34-12-10-17)16-1-3-18(4-2-16)27(32)33/h2-7,16-19,21H,8-15H2,1H3,(H,34,35);3-6,11-17H,7-10H2,1-2H3,(H,30,31);1-8,13-15,17H,9-12H2,(H,29,30)(H,32,33)
InChIKeyKNAZGPTYORKAJV-UHFFFAOYSA-N
MW1465.65 g/mol
LogP17.40
Rot. Bonds13

About 7-(3,5-dimethoxyphenyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole;4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;1-[4-[5-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-pyridinyl]piperazin-1-yl]ethanone

7-(3,5-dimethoxyphenyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole;4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;1-[4-[5-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-pyridinyl]piperazin-1-yl]ethanone (PubChem CID 159182272) has the molecular formula C86H79F3N12O8 and a molecular weight of 1465.65 g/mol. Its IUPAC name is 7-(3,5-dimethoxyphenyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole;4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;1-[4-[5-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-pyridinyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name7-(3,5-dimethoxyphenyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole;4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;1-[4-[5-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-pyridinyl]piperazin-1-yl]ethanone
PubChem CID159182272
Molecular FormulaC86H79F3N12O8
Molecular Weight1465.65 g/mol
Exact Mass1464.61
IUPAC Name7-(3,5-dimethoxyphenyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole;4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;1-[4-[5-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-pyridinyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(-c3c(C4CCOCC4)n(-c4ccc(F)cc4)c4cc5cn[nH]c5cc34)cn2)CC1.COc1cc(OC)cc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)c1.O=C(O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)cc1
InChIInChI=1S/C31H31FN6O2.C28H26FN3O3.C27H22FN3O3/c1-20(39)36-10-12-37(13-11-36)29-7-2-22(18-33-29)30-26-17-27-23(19-34-35-27)16-28(26)38(25-5-3-24(32)4-6-25)31(30)21-8-14-40-15-9-21;1-33-22-11-18(12-23(14-22)34-2)27-24-15-25-19(16-30-31-25)13-26(24)32(21-5-3-20(29)4-6-21)28(27)17-7-9-35-10-8-17;28-20-5-7-21(8-6-20)31-24-13-19-15-29-30-23(19)14-22(24)25(26(31)17-9-11-34-12-10-17)16-1-3-18(4-2-16)27(32)33/h2-7,16-19,21H,8-15H2,1H3,(H,34,35);3-6,11-17H,7-10H2,1-2H3,(H,30,31);1-8,13-15,17H,9-12H2,(H,29,30)(H,32,33)
InChIKeyKNAZGPTYORKAJV-UHFFFAOYSA-N
XLogP17.40
TPSA220.72 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001465.65
LogP ≤ 517.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Analyze 7-(3,5-dimethoxyphenyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole;4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;1-[4-[5-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-pyridinyl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

5-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylpyridin-2-one;N-[5-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-pyridinyl]acetamide;5-(4-fluorophenyl)-6-(oxan-4-yl)-7-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1H-pyrrolo[2,3-f]indazole
CID 157732649
6-[4-[6-(ethylamino)-3-(1-methylpyrazol-4-yl)pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxy-1-methylquinolin-2-one;4-[4-[6-(ethylamino)-3-(1-methylpyrazol-4-yl)pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxy-N-methyl-3-(trifluoromethyl)benzamide;N-ethyl-1-[4-[(4-methyl-1H-indazol-5-yl)oxy]cyclohexyl]-3-(1-methylpyrazol-4-yl)pyrazolo[4,3-c]pyridin-6-amine;N-ethyl-1-[4-[(6-methyl-1H-indazol-5-yl)oxy]cyclohexyl]-3-(1-methylpyrazol-4-yl)pyrazolo[4,3-c]pyridin-6-amine;methyl 2-methyl-3-[4-[6-(methylamino)-3-(1-methylpyrazol-4-yl)pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxybenzoate
CID 163675398
4-ethoxy-2-(6-methoxy-4-methyl-3-pyridinyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide;4-ethoxy-2-(2-methoxy-3-pyridinyl)-N-[2-(5-methyl-1H-pyrazol-4-yl)ethyl]quinoline-7-carboxamide;4-ethoxy-N-[2-(5-methyl-1H-pyrazol-4-yl)ethyl]-2-(2-methyl-4-pyridinyl)quinoline-7-carboxamide;2-(4-fluorophenyl)-4-imidazol-1-yl-N-[3-(4H-pyrazol-3-yl)propyl]quinoline-7-carboxamide;2-(4-fluorophenyl)-4-propyl-N-[3-(1H-pyrazol-5-yl)propyl]quinoline-7-carboxamide
CID 157625916
4-[5-(3-cyano-4-fluorophenyl)-6-(1-cyano-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[6-(1-cyano-2-methylpropan-2-yl)-5-(5-fluoro-4-methyl-2-pyridinyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[6-(1-cyano-2-methylpropan-2-yl)-5-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
CID 158230599
4-(1H-benzimidazol-2-yl)-3-[1-[3-(dimethylamino)propyl]-5-hydroxyindol-3-yl]-1,2-dihydropyrrol-5-one;3-[1-[3-(dimethylamino)propyl]-5-hydroxyindol-3-yl]-4-(1H-indol-2-yl)-1,2-dihydropyrrol-5-one;3-[1-[3-(dimethylamino)propyl]-5-hydroxyindol-3-yl]-4-(1H-indol-3-yl)-1,2-dihydropyrrol-5-one;3-(5-hydroxy-1H-indol-3-yl)-4-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1,2-dihydropyrrol-5-one;3-methoxy-4-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl]phenol
CID 158271002
4-[5-(4-fluorophenyl)-6-hexyl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(propanoylamino)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(propan-2-yloxymethyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
CID 159136144
7-(4-fluoro-3-methoxyphenyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole;5-(4-fluorophenyl)-7-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole;4-[5-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-pyridinyl]morpholine
CID 159160321
3-(3,5-dimethoxyphenyl)-1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indole;4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-cyclopenta[f]indol-3-yl]benzoic acid;1-[4-[5-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone
CID 159186717

Frequently Asked Questions

What is the IUPAC name of 7-(3,5-dimethoxyphenyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole;4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;1-[4-[5-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-pyridinyl]piperazin-1-yl]ethanone?
The IUPAC name of 7-(3,5-dimethoxyphenyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole;4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;1-[4-[5-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-pyridinyl]piperazin-1-yl]ethanone (CID 159182272) is 7-(3,5-dimethoxyphenyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole;4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;1-[4-[5-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-pyridinyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 7-(3,5-dimethoxyphenyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole;4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;1-[4-[5-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-pyridinyl]piperazin-1-yl]ethanone?
The canonical SMILES for 7-(3,5-dimethoxyphenyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole;4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;1-[4-[5-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-pyridinyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2ccc(-c3c(C4CCOCC4)n(-c4ccc(F)cc4)c4cc5cn[nH]c5cc34)cn2)CC1.COc1cc(OC)cc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)c1.O=C(O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)cc1.
What is the InChIKey of 7-(3,5-dimethoxyphenyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole;4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;1-[4-[5-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-pyridinyl]piperazin-1-yl]ethanone?
The InChIKey is KNAZGPTYORKAJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN6O2.C28H26FN3O3.C27H22FN3O3/c1-20(39)36-10-12-37(13-11-36)29-7-2-22(18-33-29)30-26-17-27-23(19-34-35-27)16-28(26)38(25-5-3-24(32)4-6-25)31(30)21-8-14-40-15-9-21;1-33-22-11-18(12-23(14-22)34-2)27-24-15-25-19(16-30-31-25)13-26(24)32(21-5-3-20(29)4-6-21)28(27)17-7-9-35-10-8-17;28-20-5-7-21(8-6-20)31-24-13-19-15-29-30-23(19)14-22(24)25(26(31)17-9-11-34-12-10-17)16-1-3-18(4-2-16)27(32)33/h2-7,16-19,21H,8-15H2,1H3,(H,34,35);3-6,11-17H,7-10H2,1-2H3,(H,30,31);1-8,13-15,17H,9-12H2,(H,29,30)(H,32,33).
What are the key properties of 7-(3,5-dimethoxyphenyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole;4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;1-[4-[5-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-pyridinyl]piperazin-1-yl]ethanone?
7-(3,5-dimethoxyphenyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole;4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;1-[4-[5-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-pyridinyl]piperazin-1-yl]ethanone has a molecular weight of 1465.65 g/mol, XLogP of 17.40, 13 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,5-dimethoxyphenyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole;4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;1-[4-[5-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-pyridinyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 159182272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).