benzyl 3-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]piperidine-1-carboxylate;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

C110H118F4N18O9 — CID 161494863

IUPACbenzyl 3-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]piperidine-1-carboxylate;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.NC(=O)N1CCCC(Cc2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)C1.NC(=O)NCCCc1c(C2CCOCC2)n(-c2ccc(F)cc2)c2cc3cn[nH]c3cc12.O=C(OCc1ccccc1)N1CCCC(Cc2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)C1
InChIInChI=1S/C34H35FN4O3.C27H30FN5O2.C25H27FN4O2.C24H26FN5O2/c35-27-8-10-28(11-9-27)39-32-18-26-20-36-37-31(26)19-29(32)30(33(39)25-12-15-41-16-13-25)17-24-7-4-14-38(21-24)34(40)42-22-23-5-2-1-3-6-23;28-20-3-5-21(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/h1-3,5-6,8-11,18-20,24-25H,4,7,12-17,21-22H2,(H,36,37);3-6,13-15,17-18H,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)
InChIKeyWGBIIYVKOVAHKL-UHFFFAOYSA-N
MW1912.26 g/mol
LogP20.75
Rot. Bonds22

About benzyl 3-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]piperidine-1-carboxylate;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

benzyl 3-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]piperidine-1-carboxylate;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 161494863) has the molecular formula C110H118F4N18O9 and a molecular weight of 1912.26 g/mol. Its IUPAC name is benzyl 3-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]piperidine-1-carboxylate;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 Namebenzyl 3-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]piperidine-1-carboxylate;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 CID161494863
Molecular FormulaC110H118F4N18O9
Molecular Weight1912.26 g/mol
Exact Mass1910.93
IUPAC Namebenzyl 3-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]piperidine-1-carboxylate;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.NC(=O)N1CCCC(Cc2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)C1.NC(=O)NCCCc1c(C2CCOCC2)n(-c2ccc(F)cc2)c2cc3cn[nH]c3cc12.O=C(OCc1ccccc1)N1CCCC(Cc2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)C1
InChIInChI=1S/C34H35FN4O3.C27H30FN5O2.C25H27FN4O2.C24H26FN5O2/c35-27-8-10-28(11-9-27)39-32-18-26-20-36-37-31(26)19-29(32)30(33(39)25-12-15-41-16-13-25)17-24-7-4-14-38(21-24)34(40)42-22-23-5-2-1-3-6-23;28-20-3-5-21(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/h1-3,5-6,8-11,18-20,24-25H,4,7,12-17,21-22H2,(H,36,37);3-6,13-15,17-18H,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)
InChIKeyWGBIIYVKOVAHKL-UHFFFAOYSA-N
XLogP20.75
TPSA331.45 Ų
H-Bond Donors8
H-Bond Acceptors17
Rotatable Bonds22
Heavy Atoms141
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001912.26
LogP ≤ 520.75
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze benzyl 3-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]piperidine-1-carboxylate;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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Related Compounds

benzyl 4-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]piperidine-1-carboxylate
CID 146486234
benzyl N-[3-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]propyl]carbamate
CID 146486353
Benzyl 3-[[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]methyl]piperidine-1-carboxylate
CID 146486374
benzyl 3-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]piperidine-1-carboxylate
CID 146521999
benzyl 3-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methylamino]piperidine-1-carboxylate
CID 153565069
5-(4-fluorophenyl)-6-(oxan-4-yl)-7-pyridin-4-yl-1H-pyrrolo[2,3-f]indazole;bis(2,2,2-trifluoro-1-[4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]ethanol)
CID 157284363
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
benzyl 3-[3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propyl]piperidine-1-carboxylate
CID 170132499
Benzyl 3-[3-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]propyl]piperidine-1-carboxylate
CID 170134362
benzyl 3-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]piperidine-1-carboxylate;benzyl 4-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]piperidine-1-carboxylate;5-(4-fluorophenyl)-7-(2-methylsulfonylethyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole;1-[4-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]piperidin-1-yl]ethanone
CID 157302843
benzyl 4-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]piperidine-1-carboxylate;5-(4-fluorophenyl)-7-(2-methylsulfonylethyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole;1-[4-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]piperidin-1-yl]ethanone;2-[3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propyl]-1,2-thiazolidine 1,1-dioxide
CID 157361247
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

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]piperidine-1-carboxylate;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 benzyl 3-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]piperidine-1-carboxylate;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 161494863) is benzyl 3-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]piperidine-1-carboxylate;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 benzyl 3-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]piperidine-1-carboxylate;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 benzyl 3-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]piperidine-1-carboxylate;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.NC(=O)N1CCCC(Cc2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)C1.NC(=O)NCCCc1c(C2CCOCC2)n(-c2ccc(F)cc2)c2cc3cn[nH]c3cc12.O=C(OCc1ccccc1)N1CCCC(Cc2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)C1.
What is the InChIKey of benzyl 3-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]piperidine-1-carboxylate;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 WGBIIYVKOVAHKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35FN4O3.C27H30FN5O2.C25H27FN4O2.C24H26FN5O2/c35-27-8-10-28(11-9-27)39-32-18-26-20-36-37-31(26)19-29(32)30(33(39)25-12-15-41-16-13-25)17-24-7-4-14-38(21-24)34(40)42-22-23-5-2-1-3-6-23;28-20-3-5-21(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/h1-3,5-6,8-11,18-20,24-25H,4,7,12-17,21-22H2,(H,36,37);3-6,13-15,17-18H,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).
What are the key properties of benzyl 3-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]piperidine-1-carboxylate;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?
benzyl 3-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]piperidine-1-carboxylate;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 1912.26 g/mol, XLogP of 20.75, 22 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]piperidine-1-carboxylate;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 161494863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).