3-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclobutane-1-carboxylic acid;4-[[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclohexane-1-carboxylic acid;3-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methylpropanoic acid;3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid

C104H108F4N12O12 — CID 159495608

IUPAC3-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclobutane-1-carboxylic acid;4-[[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclohexane-1-carboxylic acid;3-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methylpropanoic acid;3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid
SMILESCc1cc(-n2c(C3CCOCC3)c(C3CC(C)(C(=O)O)C3)c3cc4[nH]ncc4cc32)ccc1F.Cc1cc(-n2c(C3CCOCC3)c(CC(C)C(=O)O)c3cc4[nH]ncc4cc32)ccc1F.Cc1cc(-n2c(C3CCOCC3)c(CC3CCC(C(=O)O)CC3)c3cc4[nH]ncc4cc32)ccc1F.O=C(O)CCc1c(C2CCOCC2)n(-c2ccc(F)cc2)c2cc3cn[nH]c3cc12
InChIInChI=1S/C29H32FN3O3.C27H28FN3O3.C25H26FN3O3.C23H22FN3O3/c1-17-12-22(6-7-25(17)30)33-27-14-21-16-31-32-26(21)15-23(27)24(28(33)19-8-10-36-11-9-19)13-18-2-4-20(5-3-18)29(34)35;1-15-9-19(3-4-21(15)28)31-23-10-17-14-29-30-22(17)11-20(23)24(18-12-27(2,13-18)26(32)33)25(31)16-5-7-34-8-6-16;1-14-9-18(3-4-21(14)26)29-23-11-17-13-27-28-22(17)12-19(23)20(10-15(2)25(30)31)24(29)16-5-7-32-8-6-16;24-16-1-3-17(4-2-16)27-21-11-15-13-25-26-20(15)12-19(21)18(5-6-22(28)29)23(27)14-7-9-30-10-8-14/h6-7,12,14-16,18-20H,2-5,8-11,13H2,1H3,(H,31,32)(H,34,35);3-4,9-11,14,16,18H,5-8,12-13H2,1-2H3,(H,29,30)(H,32,33);3-4,9,11-13,15-16H,5-8,10H2,1-2H3,(H,27,28)(H,30,31);1-4,11-14H,5-10H2,(H,25,26)(H,28,29)
InChIKeyLYSYTWNTUIVFIC-UHFFFAOYSA-N
MW1794.07 g/mol
LogP21.77
Rot. Bonds19

About 3-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclobutane-1-carboxylic acid;4-[[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclohexane-1-carboxylic acid;3-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methylpropanoic acid;3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid

3-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclobutane-1-carboxylic acid;4-[[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclohexane-1-carboxylic acid;3-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methylpropanoic acid;3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid (PubChem CID 159495608) has the molecular formula C104H108F4N12O12 and a molecular weight of 1794.07 g/mol. Its IUPAC name is 3-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclobutane-1-carboxylic acid;4-[[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclohexane-1-carboxylic acid;3-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methylpropanoic acid;3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclobutane-1-carboxylic acid;4-[[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclohexane-1-carboxylic acid;3-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methylpropanoic acid;3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid
PubChem CID159495608
Molecular FormulaC104H108F4N12O12
Molecular Weight1794.07 g/mol
Exact Mass1792.81
IUPAC Name3-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclobutane-1-carboxylic acid;4-[[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclohexane-1-carboxylic acid;3-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methylpropanoic acid;3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid
SMILESCc1cc(-n2c(C3CCOCC3)c(C3CC(C)(C(=O)O)C3)c3cc4[nH]ncc4cc32)ccc1F.Cc1cc(-n2c(C3CCOCC3)c(CC(C)C(=O)O)c3cc4[nH]ncc4cc32)ccc1F.Cc1cc(-n2c(C3CCOCC3)c(CC3CCC(C(=O)O)CC3)c3cc4[nH]ncc4cc32)ccc1F.O=C(O)CCc1c(C2CCOCC2)n(-c2ccc(F)cc2)c2cc3cn[nH]c3cc12
InChIInChI=1S/C29H32FN3O3.C27H28FN3O3.C25H26FN3O3.C23H22FN3O3/c1-17-12-22(6-7-25(17)30)33-27-14-21-16-31-32-26(21)15-23(27)24(28(33)19-8-10-36-11-9-19)13-18-2-4-20(5-3-18)29(34)35;1-15-9-19(3-4-21(15)28)31-23-10-17-14-29-30-22(17)11-20(23)24(18-12-27(2,13-18)26(32)33)25(31)16-5-7-34-8-6-16;1-14-9-18(3-4-21(14)26)29-23-11-17-13-27-28-22(17)12-19(23)20(10-15(2)25(30)31)24(29)16-5-7-32-8-6-16;24-16-1-3-17(4-2-16)27-21-11-15-13-25-26-20(15)12-19(21)18(5-6-22(28)29)23(27)14-7-9-30-10-8-14/h6-7,12,14-16,18-20H,2-5,8-11,13H2,1H3,(H,31,32)(H,34,35);3-4,9-11,14,16,18H,5-8,12-13H2,1-2H3,(H,29,30)(H,32,33);3-4,9,11-13,15-16H,5-8,10H2,1-2H3,(H,27,28)(H,30,31);1-4,11-14H,5-10H2,(H,25,26)(H,28,29)
InChIKeyLYSYTWNTUIVFIC-UHFFFAOYSA-N
XLogP21.77
TPSA320.56 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds19
Heavy Atoms132
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001794.07
LogP ≤ 521.77
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Analyze 3-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclobutane-1-carboxylic acid;4-[[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclohexane-1-carboxylic acid;3-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methylpropanoic acid;3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclobutane-1-carboxylic acid;4-[[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclohexane-1-carboxylic acid;3-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methylpropanoic acid;3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid?
The IUPAC name of 3-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclobutane-1-carboxylic acid;4-[[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclohexane-1-carboxylic acid;3-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methylpropanoic acid;3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid (CID 159495608) is 3-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclobutane-1-carboxylic acid;4-[[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclohexane-1-carboxylic acid;3-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methylpropanoic acid;3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid.
What is the SMILES notation for 3-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclobutane-1-carboxylic acid;4-[[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclohexane-1-carboxylic acid;3-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methylpropanoic acid;3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid?
The canonical SMILES for 3-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclobutane-1-carboxylic acid;4-[[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclohexane-1-carboxylic acid;3-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methylpropanoic acid;3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid is Cc1cc(-n2c(C3CCOCC3)c(C3CC(C)(C(=O)O)C3)c3cc4[nH]ncc4cc32)ccc1F.Cc1cc(-n2c(C3CCOCC3)c(CC(C)C(=O)O)c3cc4[nH]ncc4cc32)ccc1F.Cc1cc(-n2c(C3CCOCC3)c(CC3CCC(C(=O)O)CC3)c3cc4[nH]ncc4cc32)ccc1F.O=C(O)CCc1c(C2CCOCC2)n(-c2ccc(F)cc2)c2cc3cn[nH]c3cc12.
What is the InChIKey of 3-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclobutane-1-carboxylic acid;4-[[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclohexane-1-carboxylic acid;3-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methylpropanoic acid;3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid?
The InChIKey is LYSYTWNTUIVFIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN3O3.C27H28FN3O3.C25H26FN3O3.C23H22FN3O3/c1-17-12-22(6-7-25(17)30)33-27-14-21-16-31-32-26(21)15-23(27)24(28(33)19-8-10-36-11-9-19)13-18-2-4-20(5-3-18)29(34)35;1-15-9-19(3-4-21(15)28)31-23-10-17-14-29-30-22(17)11-20(23)24(18-12-27(2,13-18)26(32)33)25(31)16-5-7-34-8-6-16;1-14-9-18(3-4-21(14)26)29-23-11-17-13-27-28-22(17)12-19(23)20(10-15(2)25(30)31)24(29)16-5-7-32-8-6-16;24-16-1-3-17(4-2-16)27-21-11-15-13-25-26-20(15)12-19(21)18(5-6-22(28)29)23(27)14-7-9-30-10-8-14/h6-7,12,14-16,18-20H,2-5,8-11,13H2,1H3,(H,31,32)(H,34,35);3-4,9-11,14,16,18H,5-8,12-13H2,1-2H3,(H,29,30)(H,32,33);3-4,9,11-13,15-16H,5-8,10H2,1-2H3,(H,27,28)(H,30,31);1-4,11-14H,5-10H2,(H,25,26)(H,28,29).
What are the key properties of 3-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclobutane-1-carboxylic acid;4-[[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclohexane-1-carboxylic acid;3-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methylpropanoic acid;3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid?
3-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclobutane-1-carboxylic acid;4-[[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclohexane-1-carboxylic acid;3-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methylpropanoic acid;3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid has a molecular weight of 1794.07 g/mol, XLogP of 21.77, 19 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclobutane-1-carboxylic acid;4-[[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclohexane-1-carboxylic acid;3-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methylpropanoic acid;3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid is sourced from PubChem (CID 159495608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).