7-(2-ethylsulfonylethyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole;3-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]piperidine-1-carboxamide;N-[3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propyl]acetamide;3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propylurea

C100H109F4N17O9S — CID 157380632

IUPAC7-(2-ethylsulfonylethyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole;3-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]piperidine-1-carboxamide;N-[3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propyl]acetamide;3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propylurea
SMILESCC(=O)NCCCc1c(C2CCOCC2)n(-c2ccc(F)cc2)c2cc3cn[nH]c3cc12.CCS(=O)(=O)CCc1c(C2CCOCC2)n(-c2ccc(F)cc2)c2cc3cn[nH]c3cc12.NC(=O)N1CCCC(Cc2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)C1.NC(=O)NCCCc1c(C2CCOCC2)n(-c2ccc(F)cc2)c2cc3cn[nH]c3cc12
InChIInChI=1S/C27H30FN5O2.C25H27FN4O2.C24H26FN5O2.C24H26FN3O3S/c28-20-3-5-21(6-4-20)33-25-13-19-15-30-31-24(19)14-22(25)23(26(33)18-7-10-35-11-8-18)12-17-2-1-9-32(16-17)27(29)34;1-16(31)27-10-2-3-21-22-14-23-18(15-28-29-23)13-24(22)30(20-6-4-19(26)5-7-20)25(21)17-8-11-32-12-9-17;25-17-3-5-18(6-4-17)30-22-12-16-14-28-29-21(16)13-20(22)19(2-1-9-27-24(26)31)23(30)15-7-10-32-11-8-15;1-2-32(29,30)12-9-20-21-14-22-17(15-26-27-22)13-23(21)28(19-5-3-18(25)4-6-19)24(20)16-7-10-31-11-8-16/h3-6,13-15,17-18H,1-2,7-12,16H2,(H2,29,34)(H,30,31);4-7,13-15,17H,2-3,8-12H2,1H3,(H,27,31)(H,28,29);3-6,12-15H,1-2,7-11H2,(H,28,29)(H3,26,27,31);3-6,13-16H,2,7-12H2,1H3,(H,26,27)
InChIKeyBKVNADQFJNPJHE-UHFFFAOYSA-N
MW1801.14 g/mol
LogP18.14
Rot. Bonds22

About 7-(2-ethylsulfonylethyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole;3-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]piperidine-1-carboxamide;N-[3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propyl]acetamide;3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propylurea

7-(2-ethylsulfonylethyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole;3-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]piperidine-1-carboxamide;N-[3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propyl]acetamide;3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propylurea (PubChem CID 157380632) has the molecular formula C100H109F4N17O9S and a molecular weight of 1801.14 g/mol. Its IUPAC name is 7-(2-ethylsulfonylethyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole;3-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]piperidine-1-carboxamide;N-[3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propyl]acetamide;3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propylurea.

Molecular Properties

Compound Name7-(2-ethylsulfonylethyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole;3-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]piperidine-1-carboxamide;N-[3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propyl]acetamide;3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propylurea
PubChem CID157380632
Molecular FormulaC100H109F4N17O9S
Molecular Weight1801.14 g/mol
Exact Mass1799.83
IUPAC Name7-(2-ethylsulfonylethyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole;3-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]piperidine-1-carboxamide;N-[3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propyl]acetamide;3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propylurea
SMILESCC(=O)NCCCc1c(C2CCOCC2)n(-c2ccc(F)cc2)c2cc3cn[nH]c3cc12.CCS(=O)(=O)CCc1c(C2CCOCC2)n(-c2ccc(F)cc2)c2cc3cn[nH]c3cc12.NC(=O)N1CCCC(Cc2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)C1.NC(=O)NCCCc1c(C2CCOCC2)n(-c2ccc(F)cc2)c2cc3cn[nH]c3cc12
InChIInChI=1S/C27H30FN5O2.C25H27FN4O2.C24H26FN5O2.C24H26FN3O3S/c28-20-3-5-21(6-4-20)33-25-13-19-15-30-31-24(19)14-22(25)23(26(33)18-7-10-35-11-8-18)12-17-2-1-9-32(16-17)27(29)34;1-16(31)27-10-2-3-21-22-14-23-18(15-28-29-23)13-24(22)30(20-6-4-19(26)5-7-20)25(21)17-8-11-32-12-9-17;25-17-3-5-18(6-4-17)30-22-12-16-14-28-29-21(16)13-20(22)19(2-1-9-27-24(26)31)23(30)15-7-10-32-11-8-15;1-2-32(29,30)12-9-20-21-14-22-17(15-26-27-22)13-23(21)28(19-5-3-18(25)4-6-19)24(20)16-7-10-31-11-8-16/h3-6,13-15,17-18H,1-2,7-12,16H2,(H2,29,34)(H,30,31);4-7,13-15,17H,2-3,8-12H2,1H3,(H,27,31)(H,28,29);3-6,12-15H,1-2,7-11H2,(H,28,29)(H3,26,27,31);3-6,13-16H,2,7-12H2,1H3,(H,26,27)
InChIKeyBKVNADQFJNPJHE-UHFFFAOYSA-N
XLogP18.14
TPSA336.05 Ų
H-Bond Donors8
H-Bond Acceptors17
Rotatable Bonds22
Heavy Atoms131
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001801.14
LogP ≤ 518.14
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 7-(2-ethylsulfonylethyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole;3-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]piperidine-1-carboxamide;N-[3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propyl]acetamide;3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(2-ethylsulfonylethyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole;3-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]piperidine-1-carboxamide;N-[3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propyl]acetamide;3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propylurea?
The IUPAC name of 7-(2-ethylsulfonylethyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole;3-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]piperidine-1-carboxamide;N-[3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propyl]acetamide;3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propylurea (CID 157380632) is 7-(2-ethylsulfonylethyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole;3-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]piperidine-1-carboxamide;N-[3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propyl]acetamide;3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propylurea.
What is the SMILES notation for 7-(2-ethylsulfonylethyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole;3-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]piperidine-1-carboxamide;N-[3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propyl]acetamide;3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propylurea?
The canonical SMILES for 7-(2-ethylsulfonylethyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole;3-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]piperidine-1-carboxamide;N-[3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propyl]acetamide;3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propylurea is CC(=O)NCCCc1c(C2CCOCC2)n(-c2ccc(F)cc2)c2cc3cn[nH]c3cc12.CCS(=O)(=O)CCc1c(C2CCOCC2)n(-c2ccc(F)cc2)c2cc3cn[nH]c3cc12.NC(=O)N1CCCC(Cc2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)C1.NC(=O)NCCCc1c(C2CCOCC2)n(-c2ccc(F)cc2)c2cc3cn[nH]c3cc12.
What is the InChIKey of 7-(2-ethylsulfonylethyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole;3-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]piperidine-1-carboxamide;N-[3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propyl]acetamide;3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propylurea?
The InChIKey is BKVNADQFJNPJHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN5O2.C25H27FN4O2.C24H26FN5O2.C24H26FN3O3S/c28-20-3-5-21(6-4-20)33-25-13-19-15-30-31-24(19)14-22(25)23(26(33)18-7-10-35-11-8-18)12-17-2-1-9-32(16-17)27(29)34;1-16(31)27-10-2-3-21-22-14-23-18(15-28-29-23)13-24(22)30(20-6-4-19(26)5-7-20)25(21)17-8-11-32-12-9-17;25-17-3-5-18(6-4-17)30-22-12-16-14-28-29-21(16)13-20(22)19(2-1-9-27-24(26)31)23(30)15-7-10-32-11-8-15;1-2-32(29,30)12-9-20-21-14-22-17(15-26-27-22)13-23(21)28(19-5-3-18(25)4-6-19)24(20)16-7-10-31-11-8-16/h3-6,13-15,17-18H,1-2,7-12,16H2,(H2,29,34)(H,30,31);4-7,13-15,17H,2-3,8-12H2,1H3,(H,27,31)(H,28,29);3-6,12-15H,1-2,7-11H2,(H,28,29)(H3,26,27,31);3-6,13-16H,2,7-12H2,1H3,(H,26,27).
What are the key properties of 7-(2-ethylsulfonylethyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole;3-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]piperidine-1-carboxamide;N-[3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propyl]acetamide;3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propylurea?
7-(2-ethylsulfonylethyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole;3-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]piperidine-1-carboxamide;N-[3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propyl]acetamide;3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propylurea has a molecular weight of 1801.14 g/mol, XLogP of 18.14, 22 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-ethylsulfonylethyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole;3-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]piperidine-1-carboxamide;N-[3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propyl]acetamide;3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propylurea is sourced from PubChem (CID 157380632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).