3-[[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]bicyclo[1.1.1]pentane-1-carboxylic acid;3-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclobutane-1-carboxylic acid;2-[[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclopropane-1-carboxylic acid;3-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methylpropanoic acid

C106H108F4N12O12 — CID 159304868

IUPAC3-[[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]bicyclo[1.1.1]pentane-1-carboxylic acid;3-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclobutane-1-carboxylic acid;2-[[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclopropane-1-carboxylic acid;3-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methylpropanoic 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(CC34CC(C(=O)O)(C3)C4)c3cc4[nH]ncc4cc32)ccc1F.Cc1cc(-n2c(C3CCOCC3)c(CC3CC3C(=O)O)c3cc4[nH]ncc4cc32)ccc1F
InChIInChI=1S/C28H28FN3O3.C27H28FN3O3.C26H26FN3O3.C25H26FN3O3/c1-16-8-19(2-3-22(16)29)32-24-9-18-12-30-31-23(18)10-20(24)21(25(32)17-4-6-35-7-5-17)11-27-13-28(14-27,15-27)26(33)34;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;1-14-8-18(2-3-22(14)27)30-24-11-17-13-28-29-23(17)12-20(24)21(10-16-9-19(16)26(31)32)25(30)15-4-6-33-7-5-15;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/h2-3,8-10,12,17H,4-7,11,13-15H2,1H3,(H,30,31)(H,33,34);3-4,9-11,14,16,18H,5-8,12-13H2,1-2H3,(H,29,30)(H,32,33);2-3,8,11-13,15-16,19H,4-7,9-10H2,1H3,(H,28,29)(H,31,32);3-4,9,11-13,15-16H,5-8,10H2,1-2H3,(H,27,28)(H,30,31)
InChIKeyLBUGHLMTLWDDEA-UHFFFAOYSA-N
MW1818.09 g/mol
LogP21.69
Rot. Bonds19

About 3-[[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]bicyclo[1.1.1]pentane-1-carboxylic acid;3-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclobutane-1-carboxylic acid;2-[[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclopropane-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-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]bicyclo[1.1.1]pentane-1-carboxylic acid;3-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclobutane-1-carboxylic acid;2-[[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclopropane-1-carboxylic acid;3-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methylpropanoic acid (PubChem CID 159304868) has the molecular formula C106H108F4N12O12 and a molecular weight of 1818.09 g/mol. Its IUPAC name is 3-[[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]bicyclo[1.1.1]pentane-1-carboxylic acid;3-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclobutane-1-carboxylic acid;2-[[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclopropane-1-carboxylic acid;3-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]bicyclo[1.1.1]pentane-1-carboxylic acid;3-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclobutane-1-carboxylic acid;2-[[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclopropane-1-carboxylic acid;3-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methylpropanoic acid
PubChem CID159304868
Molecular FormulaC106H108F4N12O12
Molecular Weight1818.09 g/mol
Exact Mass1816.81
IUPAC Name3-[[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]bicyclo[1.1.1]pentane-1-carboxylic acid;3-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclobutane-1-carboxylic acid;2-[[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclopropane-1-carboxylic acid;3-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methylpropanoic 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(CC34CC(C(=O)O)(C3)C4)c3cc4[nH]ncc4cc32)ccc1F.Cc1cc(-n2c(C3CCOCC3)c(CC3CC3C(=O)O)c3cc4[nH]ncc4cc32)ccc1F
InChIInChI=1S/C28H28FN3O3.C27H28FN3O3.C26H26FN3O3.C25H26FN3O3/c1-16-8-19(2-3-22(16)29)32-24-9-18-12-30-31-23(18)10-20(24)21(25(32)17-4-6-35-7-5-17)11-27-13-28(14-27,15-27)26(33)34;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;1-14-8-18(2-3-22(14)27)30-24-11-17-13-28-29-23(17)12-20(24)21(10-16-9-19(16)26(31)32)25(30)15-4-6-33-7-5-15;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/h2-3,8-10,12,17H,4-7,11,13-15H2,1H3,(H,30,31)(H,33,34);3-4,9-11,14,16,18H,5-8,12-13H2,1-2H3,(H,29,30)(H,32,33);2-3,8,11-13,15-16,19H,4-7,9-10H2,1H3,(H,28,29)(H,31,32);3-4,9,11-13,15-16H,5-8,10H2,1-2H3,(H,27,28)(H,30,31)
InChIKeyLBUGHLMTLWDDEA-UHFFFAOYSA-N
XLogP21.69
TPSA320.56 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds19
Heavy Atoms134
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001818.09
LogP ≤ 521.69
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]methyl]bicyclo[1.1.1]pentane-1-carboxylic acid;3-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclobutane-1-carboxylic acid;2-[[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclopropane-1-carboxylic acid;3-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methylpropanoic 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]methyl]bicyclo[1.1.1]pentane-1-carboxylic acid;3-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclobutane-1-carboxylic acid;2-[[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclopropane-1-carboxylic acid;3-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methylpropanoic acid?
The IUPAC name of 3-[[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]bicyclo[1.1.1]pentane-1-carboxylic acid;3-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclobutane-1-carboxylic acid;2-[[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclopropane-1-carboxylic acid;3-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methylpropanoic acid (CID 159304868) is 3-[[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]bicyclo[1.1.1]pentane-1-carboxylic acid;3-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclobutane-1-carboxylic acid;2-[[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclopropane-1-carboxylic acid;3-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methylpropanoic 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]methyl]bicyclo[1.1.1]pentane-1-carboxylic acid;3-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclobutane-1-carboxylic acid;2-[[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclopropane-1-carboxylic acid;3-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methylpropanoic acid?
The canonical SMILES for 3-[[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]bicyclo[1.1.1]pentane-1-carboxylic acid;3-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclobutane-1-carboxylic acid;2-[[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclopropane-1-carboxylic acid;3-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methylpropanoic 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(CC34CC(C(=O)O)(C3)C4)c3cc4[nH]ncc4cc32)ccc1F.Cc1cc(-n2c(C3CCOCC3)c(CC3CC3C(=O)O)c3cc4[nH]ncc4cc32)ccc1F.
What is the InChIKey of 3-[[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]bicyclo[1.1.1]pentane-1-carboxylic acid;3-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclobutane-1-carboxylic acid;2-[[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclopropane-1-carboxylic acid;3-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methylpropanoic acid?
The InChIKey is LBUGHLMTLWDDEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN3O3.C27H28FN3O3.C26H26FN3O3.C25H26FN3O3/c1-16-8-19(2-3-22(16)29)32-24-9-18-12-30-31-23(18)10-20(24)21(25(32)17-4-6-35-7-5-17)11-27-13-28(14-27,15-27)26(33)34;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;1-14-8-18(2-3-22(14)27)30-24-11-17-13-28-29-23(17)12-20(24)21(10-16-9-19(16)26(31)32)25(30)15-4-6-33-7-5-15;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/h2-3,8-10,12,17H,4-7,11,13-15H2,1H3,(H,30,31)(H,33,34);3-4,9-11,14,16,18H,5-8,12-13H2,1-2H3,(H,29,30)(H,32,33);2-3,8,11-13,15-16,19H,4-7,9-10H2,1H3,(H,28,29)(H,31,32);3-4,9,11-13,15-16H,5-8,10H2,1-2H3,(H,27,28)(H,30,31).
What are the key properties of 3-[[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]bicyclo[1.1.1]pentane-1-carboxylic acid;3-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclobutane-1-carboxylic acid;2-[[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclopropane-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-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]bicyclo[1.1.1]pentane-1-carboxylic acid;3-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclobutane-1-carboxylic acid;2-[[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclopropane-1-carboxylic acid;3-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methylpropanoic acid has a molecular weight of 1818.09 g/mol, XLogP of 21.69, 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]methyl]bicyclo[1.1.1]pentane-1-carboxylic acid;3-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclobutane-1-carboxylic acid;2-[[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclopropane-1-carboxylic acid;3-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methylpropanoic acid is sourced from PubChem (CID 159304868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).