4-[5-(4-fluorophenyl)-6-[1-(hydroxymethyl)cyclobutyl]-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(1-hydroxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;5-[4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]imidazolidine-2,4-dione

C82H68F3N11O9 — CID 158918177

IUPAC4-[5-(4-fluorophenyl)-6-[1-(hydroxymethyl)cyclobutyl]-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(1-hydroxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;5-[4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]imidazolidine-2,4-dione
SMILESCC(C)(CO)c1c(-c2ccc(C(=O)O)cc2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1.O=C(O)c1ccc(-c2c(C3(CO)CCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)cc1.O=C1NC(=O)C(c2ccc(-c3c(C4CCOCC4)n(-c4ccc(F)cc4)c4cc5cn[nH]c5cc34)cc2)N1
InChIInChI=1S/C29H24FN5O3.C27H22FN3O3.C26H22FN3O3/c30-20-5-7-21(8-6-20)35-24-13-19-15-31-34-23(19)14-22(24)25(27(35)18-9-11-38-12-10-18)16-1-3-17(4-2-16)26-28(36)33-29(37)32-26;28-19-6-8-20(9-7-19)31-23-12-18-14-29-30-22(18)13-21(23)24(25(31)27(15-32)10-1-11-27)16-2-4-17(5-3-16)26(33)34;1-26(2,14-31)24-23(15-3-5-16(6-4-15)25(32)33)20-12-21-17(13-28-29-21)11-22(20)30(24)19-9-7-18(27)8-10-19/h1-8,13-15,18,26H,9-12H2,(H,31,34)(H2,32,33,36,37);2-9,12-14,32H,1,10-11,15H2,(H,29,30)(H,33,34);3-13,31H,14H2,1-2H3,(H,28,29)(H,32,33)
InChIKeyJHMOLXUPMFTYLD-UHFFFAOYSA-N
MW1408.51 g/mol
LogP15.79
Rot. Bonds14

About 4-[5-(4-fluorophenyl)-6-[1-(hydroxymethyl)cyclobutyl]-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(1-hydroxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;5-[4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]imidazolidine-2,4-dione

4-[5-(4-fluorophenyl)-6-[1-(hydroxymethyl)cyclobutyl]-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(1-hydroxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;5-[4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]imidazolidine-2,4-dione (PubChem CID 158918177) has the molecular formula C82H68F3N11O9 and a molecular weight of 1408.51 g/mol. Its IUPAC name is 4-[5-(4-fluorophenyl)-6-[1-(hydroxymethyl)cyclobutyl]-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(1-hydroxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;5-[4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name4-[5-(4-fluorophenyl)-6-[1-(hydroxymethyl)cyclobutyl]-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(1-hydroxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;5-[4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]imidazolidine-2,4-dione
PubChem CID158918177
Molecular FormulaC82H68F3N11O9
Molecular Weight1408.51 g/mol
Exact Mass1407.52
IUPAC Name4-[5-(4-fluorophenyl)-6-[1-(hydroxymethyl)cyclobutyl]-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(1-hydroxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;5-[4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]imidazolidine-2,4-dione
SMILESCC(C)(CO)c1c(-c2ccc(C(=O)O)cc2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1.O=C(O)c1ccc(-c2c(C3(CO)CCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)cc1.O=C1NC(=O)C(c2ccc(-c3c(C4CCOCC4)n(-c4ccc(F)cc4)c4cc5cn[nH]c5cc34)cc2)N1
InChIInChI=1S/C29H24FN5O3.C27H22FN3O3.C26H22FN3O3/c30-20-5-7-21(8-6-20)35-24-13-19-15-31-34-23(19)14-22(24)25(27(35)18-9-11-38-12-10-18)16-1-3-17(4-2-16)26-28(36)33-29(37)32-26;28-19-6-8-20(9-7-19)31-23-12-18-14-29-30-22(18)13-21(23)24(25(31)27(15-32)10-1-11-27)16-2-4-17(5-3-16)26(33)34;1-26(2,14-31)24-23(15-3-5-16(6-4-15)25(32)33)20-12-21-17(13-28-29-21)11-22(20)30(24)19-9-7-18(27)8-10-19/h1-8,13-15,18,26H,9-12H2,(H,31,34)(H2,32,33,36,37);2-9,12-14,32H,1,10-11,15H2,(H,29,30)(H,33,34);3-13,31H,14H2,1-2H3,(H,28,29)(H,32,33)
InChIKeyJHMOLXUPMFTYLD-UHFFFAOYSA-N
XLogP15.79
TPSA283.32 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms105
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001408.51
LogP ≤ 515.79
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

Analyze 4-[5-(4-fluorophenyl)-6-[1-(hydroxymethyl)cyclobutyl]-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(1-hydroxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;5-[4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]imidazolidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-fluorophenyl)-6-[1-(hydroxymethyl)cyclobutyl]-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(1-hydroxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;5-[4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]imidazolidine-2,4-dione?
The IUPAC name of 4-[5-(4-fluorophenyl)-6-[1-(hydroxymethyl)cyclobutyl]-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(1-hydroxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;5-[4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]imidazolidine-2,4-dione (CID 158918177) is 4-[5-(4-fluorophenyl)-6-[1-(hydroxymethyl)cyclobutyl]-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(1-hydroxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;5-[4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]imidazolidine-2,4-dione.
What is the SMILES notation for 4-[5-(4-fluorophenyl)-6-[1-(hydroxymethyl)cyclobutyl]-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(1-hydroxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;5-[4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]imidazolidine-2,4-dione?
The canonical SMILES for 4-[5-(4-fluorophenyl)-6-[1-(hydroxymethyl)cyclobutyl]-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(1-hydroxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;5-[4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]imidazolidine-2,4-dione is CC(C)(CO)c1c(-c2ccc(C(=O)O)cc2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1.O=C(O)c1ccc(-c2c(C3(CO)CCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)cc1.O=C1NC(=O)C(c2ccc(-c3c(C4CCOCC4)n(-c4ccc(F)cc4)c4cc5cn[nH]c5cc34)cc2)N1.
What is the InChIKey of 4-[5-(4-fluorophenyl)-6-[1-(hydroxymethyl)cyclobutyl]-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(1-hydroxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;5-[4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]imidazolidine-2,4-dione?
The InChIKey is JHMOLXUPMFTYLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24FN5O3.C27H22FN3O3.C26H22FN3O3/c30-20-5-7-21(8-6-20)35-24-13-19-15-31-34-23(19)14-22(24)25(27(35)18-9-11-38-12-10-18)16-1-3-17(4-2-16)26-28(36)33-29(37)32-26;28-19-6-8-20(9-7-19)31-23-12-18-14-29-30-22(18)13-21(23)24(25(31)27(15-32)10-1-11-27)16-2-4-17(5-3-16)26(33)34;1-26(2,14-31)24-23(15-3-5-16(6-4-15)25(32)33)20-12-21-17(13-28-29-21)11-22(20)30(24)19-9-7-18(27)8-10-19/h1-8,13-15,18,26H,9-12H2,(H,31,34)(H2,32,33,36,37);2-9,12-14,32H,1,10-11,15H2,(H,29,30)(H,33,34);3-13,31H,14H2,1-2H3,(H,28,29)(H,32,33).
What are the key properties of 4-[5-(4-fluorophenyl)-6-[1-(hydroxymethyl)cyclobutyl]-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(1-hydroxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;5-[4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]imidazolidine-2,4-dione?
4-[5-(4-fluorophenyl)-6-[1-(hydroxymethyl)cyclobutyl]-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(1-hydroxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;5-[4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]imidazolidine-2,4-dione has a molecular weight of 1408.51 g/mol, XLogP of 15.79, 14 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-fluorophenyl)-6-[1-(hydroxymethyl)cyclobutyl]-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(1-hydroxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;5-[4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]imidazolidine-2,4-dione is sourced from PubChem (CID 158918177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).