methyl 3-fluoro-5-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoate

C26H21F2N3O2 — CID 155284980

IUPACmethyl 3-fluoro-5-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoate
SMILESCOC(=O)c1cc(F)cc(-c2c(C(C)C)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)c1
InChIInChI=1S/C26H21F2N3O2/c1-14(2)25-24(15-8-16(26(32)33-3)10-19(28)9-15)21-12-22-17(13-29-30-22)11-23(21)31(25)20-6-4-18(27)5-7-20/h4-14H,1-3H3,(H,29,30)
InChIKeyIYRBQHASUGQARJ-UHFFFAOYSA-N
MW445.47 g/mol
LogP6.36
Rot. Bonds4

About methyl 3-fluoro-5-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoate

methyl 3-fluoro-5-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoate (PubChem CID 155284980) has the molecular formula C26H21F2N3O2 and a molecular weight of 445.47 g/mol. Its IUPAC name is methyl 3-fluoro-5-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-fluoro-5-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoate
PubChem CID155284980
Molecular FormulaC26H21F2N3O2
Molecular Weight445.47 g/mol
Exact Mass445.16
IUPAC Namemethyl 3-fluoro-5-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoate
SMILESCOC(=O)c1cc(F)cc(-c2c(C(C)C)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)c1
InChIInChI=1S/C26H21F2N3O2/c1-14(2)25-24(15-8-16(26(32)33-3)10-19(28)9-15)21-12-22-17(13-29-30-22)11-23(21)31(25)20-6-4-18(27)5-7-20/h4-14H,1-3H3,(H,29,30)
InChIKeyIYRBQHASUGQARJ-UHFFFAOYSA-N
XLogP6.36
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.47
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-fluoro-5-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoate?
The IUPAC name of methyl 3-fluoro-5-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoate (CID 155284980) is methyl 3-fluoro-5-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoate.
What is the SMILES notation for methyl 3-fluoro-5-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoate?
The canonical SMILES for methyl 3-fluoro-5-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoate is COC(=O)c1cc(F)cc(-c2c(C(C)C)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)c1.
What is the InChIKey of methyl 3-fluoro-5-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoate?
The InChIKey is IYRBQHASUGQARJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F2N3O2/c1-14(2)25-24(15-8-16(26(32)33-3)10-19(28)9-15)21-12-22-17(13-29-30-22)11-23(21)31(25)20-6-4-18(27)5-7-20/h4-14H,1-3H3,(H,29,30).
What are the key properties of methyl 3-fluoro-5-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoate?
methyl 3-fluoro-5-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoate has a molecular weight of 445.47 g/mol, XLogP of 6.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluoro-5-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoate is sourced from PubChem (CID 155284980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).