methyl 3-[5-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]bicyclo[1.1.1]pentane-1-carboxylate

C25H24FN3O3 — CID 146522003

IUPACmethyl 3-[5-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]bicyclo[1.1.1]pentane-1-carboxylate
SMILESCOC(=O)C12CC(c3c(C(C)(C)O)n(-c4ccc(F)cc4)c4cc5cn[nH]c5cc34)(C1)C2
InChIInChI=1S/C25H24FN3O3/c1-23(2,31)21-20(24-11-25(12-24,13-24)22(30)32-3)17-9-18-14(10-27-28-18)8-19(17)29(21)16-6-4-15(26)5-7-16/h4-10,31H,11-13H2,1-3H3,(H,27,28)
InChIKeyJYFBBCATIGGACX-UHFFFAOYSA-N
MW433.48 g/mol
LogP4.47
Rot. Bonds4

About methyl 3-[5-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]bicyclo[1.1.1]pentane-1-carboxylate

methyl 3-[5-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]bicyclo[1.1.1]pentane-1-carboxylate (PubChem CID 146522003) has the molecular formula C25H24FN3O3 and a molecular weight of 433.48 g/mol. Its IUPAC name is methyl 3-[5-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]bicyclo[1.1.1]pentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[5-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]bicyclo[1.1.1]pentane-1-carboxylate
PubChem CID146522003
Molecular FormulaC25H24FN3O3
Molecular Weight433.48 g/mol
Exact Mass433.18
IUPAC Namemethyl 3-[5-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]bicyclo[1.1.1]pentane-1-carboxylate
SMILESCOC(=O)C12CC(c3c(C(C)(C)O)n(-c4ccc(F)cc4)c4cc5cn[nH]c5cc34)(C1)C2
InChIInChI=1S/C25H24FN3O3/c1-23(2,31)21-20(24-11-25(12-24,13-24)22(30)32-3)17-9-18-14(10-27-28-18)8-19(17)29(21)16-6-4-15(26)5-7-16/h4-10,31H,11-13H2,1-3H3,(H,27,28)
InChIKeyJYFBBCATIGGACX-UHFFFAOYSA-N
XLogP4.47
TPSA80.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.48
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]bicyclo[1.1.1]pentane-1-carboxylate?
The IUPAC name of methyl 3-[5-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]bicyclo[1.1.1]pentane-1-carboxylate (CID 146522003) is methyl 3-[5-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]bicyclo[1.1.1]pentane-1-carboxylate.
What is the SMILES notation for methyl 3-[5-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]bicyclo[1.1.1]pentane-1-carboxylate?
The canonical SMILES for methyl 3-[5-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]bicyclo[1.1.1]pentane-1-carboxylate is COC(=O)C12CC(c3c(C(C)(C)O)n(-c4ccc(F)cc4)c4cc5cn[nH]c5cc34)(C1)C2.
What is the InChIKey of methyl 3-[5-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]bicyclo[1.1.1]pentane-1-carboxylate?
The InChIKey is JYFBBCATIGGACX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O3/c1-23(2,31)21-20(24-11-25(12-24,13-24)22(30)32-3)17-9-18-14(10-27-28-18)8-19(17)29(21)16-6-4-15(26)5-7-16/h4-10,31H,11-13H2,1-3H3,(H,27,28).
What are the key properties of methyl 3-[5-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]bicyclo[1.1.1]pentane-1-carboxylate?
methyl 3-[5-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]bicyclo[1.1.1]pentane-1-carboxylate has a molecular weight of 433.48 g/mol, XLogP of 4.47, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]bicyclo[1.1.1]pentane-1-carboxylate is sourced from PubChem (CID 146522003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).